CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194302_p7 (107574)

Formula C₃₆H₆₃N₂O₂₅

MW 923.89

InChIKey HHXVLFFPHDRBIA-TTZDZWHNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 126

Number_Heavy_Atoms 63

Number_Rings 5

Number_Bonds 130

Rotat_Bonds 30

Unbranched_Chain 4

Chiral_Centers 25

ONatoms 27

HB_Donor 14

HB_Acceptor 14

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 24

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -6.84

logP -9.4977

PSA 418.1

MR 197.639

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -927.70581

PM7_Total_Energy_ev -13020.36103

PM7_Electronic_Energy_ev -180203.7456

PM7_Dipole_Debye 30.74046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.266

PM7_LUMO_Energy_ev -3.629

PM7_COSMO_Area_square_ang 719.56

PM7_COSMO_Volue_cubic_ang 1057.01

PM7_Electron_Affinity_ev 3.629

PM7_Ionization_Energy_ev 11.266

PM7_Energy_Gap_ev 7.637

PM7_Global_Hardness_ev 3.8185

PM7_Global_Softness_ev 0.261882938326568

PM7_Chemical_Potential_ev -7.4475

PM7_Electronigativity_ev 7.4475

PM7_Back_Donation_Energy_ev -0.954625

PM7_Electrophilicity_ev 7.262702140893021

OPENEYE_Name 2-[(2~{R},3~{R},4~{R},5~{S},6~{S})-4-[(2~{R},3~{R},4~{R},5~{R},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-acetoxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxyethylammonium

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OC4C(C(OC(C4OC(=O)C)OCC[NH3+])C)O)O)OC5C(C(C(C(O5)C)O)O)O)CO)O)O

Canonical_SMILES [NH3+]CCO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O

InChI 1/C36H62N2O25/c1-10-18(43)23(48)26(51)34(55-10)63-30-27(52)35(62-29-19(44)11(2)56-36(53-6-5-37)31(29)57-13(4)42)60-16(9-54-33-25(50)24(49)21(46)15(8-40)59-33)28(30)61-32-17(38-12(3)41)22(47)20(45)14(7-39)58-32/h10-11,14-36,39-40,43-52H,5-9,37H2,1-4H3,(H,38,41)/p+1/fC36H63N2O25/h37-38H/q+1

InChI_3D 1S/C36H62N2O25/c1-10-18(43)23(48)26(51)34(55-10)63-30-27(52)35(62-29-19(44)11(2)56-36(53-6-5-37)31(29)57-13(4)42)60-16(9-54-33-25(50)24(49)21(46)15(8-40)59-33)28(30)61-32-17(38-12(3)41)22(47)20(45)14(7-39)58-32/h10-11,14-36,39-40,43-52H,5-9,37H2,1-4H3,(H,38,41)/p+1/t10-,11-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24-,25+,26+,27+,28+,29+,30+,31+,32-,33+,34-,35+,36+/m0/s1

AuxInfo 1/1/N:30,31,28,29,35,36,32,33,34,18,19,1,2,20,21,22,3,10,12,9,11,4,5,6,15,14,16,13,7,8,17,23,26,24,25,27,37,38,56,57,39,40,50,52,49,51,46,47,48,54,53,55,63,62,41,42,58,43,44,45,61,59,60/F:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;;s4;s5;s6;s7;s8;s5;s6;s8;s7;s10;s12;s9;s11;s13;s3;s14;s16;s15;s17;s1;s2;s18;s19;s20;s21;s22;;s35;s35;s1s3;d1;d2;s18s24;s19s27;s20s23;s21s26;s22s25;s4;s5;s6;s9;s10;s11;s12;s14;s15;s16;s32;s33;s2s17;s7s25;s8s24;s13s23;s26s34;s27s36;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s37;/rC:-.8186,-1.9129,0;-7.6471,-1.8026,0;-.8675,.4975,0;;-3.0634,6.1787,0;-1.4077,-4.5533,0;-8.7613,1.4211,0;-4.3161,1.8882,0;.8675,.4975,0;-4.0469,6.36,0;-2.2693,-5.061,0;-9.7447,1.6024,0;-4.3131,.8882,0;-2.7232,5.2383,0;-1.4107,-3.5533,0;-5.1807,2.3907,0;-8.4211,.4807,0;-4.6967,5.5931,0;-10.3946,.8355,0;.8675,1.5027,0;-3.1428,-4.5636,0;-5.1836,.3855,0;-.8675,1.5027,0;-3.3731,4.4715,0;-6.0512,1.8881,0;-2.2842,-3.0559,0;-9.0709,-.2862,0;.1659,-1.7374,0;-7.0073,-2.5712,0;-5.8124,6.9414,0;-11.9178,-.0261,0;1.4725,3.1448,0;-4.1293,-4.3996,0;-4.0561,-.9528,0;-10.3568,-3.8088,0;-10.0139,-2.8694,0;-10.6997,-4.7482,0;-1.4629,-1.1481,0;-1.1588,-2.8533,0;-8.6326,-1.9724,0;-4.3631,4.645,0;-10.061,-.1127,0;0,2.0104,0;-3.1547,-3.5585,0;-6.0571,.8829,0;1.1236,-1.3417,0;-1.3388,6.4759,0;-.4238,-4.3748,0;2.5912,.7997,0;-3.4371,8.0004,0;-1.1339,-6.3927,0;-9.135,3.2427,0;-1.6036,3.8934,0;.3139,-3.8503,0;-6.3043,3.7323,0;1.8182,4.0831,0;-5.1157,-4.2357,0;-7.3014,-.8643,0;-7.0367,1.7182,0;-3.716,3.5321,0;-2.5903,1.1954,0;-3.4118,-1.7176,0;-9.671,-1.9301,0;-1.36,.5838,0;-.321,-.3833,0;-3.0605,6.6787,0;-1.2334,-5.022,0;-8.7583,1.9211,0;-3.8236,1.8018,0;1.0376,.0273,0;-4.4784,6.6125,0;-2.588,-5.4462,0;-10.1763,1.8549,0;-4.1416,.4185,0;-2.2895,5.4871,0;-1.242,-3.0826,0;-4.8586,2.7731,0;-7.9873,.7294,0;-5.1319,5.347,0;-10.7134,1.2207,0;1.3597,1.4149,0;-3.3101,-5.0347,0;-5.5035,.0012,0;-1.0404,1.9719,0;-2.9408,4.2202,0;-6.2213,2.3582,0;-1.9643,-2.6716,0;-8.6387,-.5374,0;.2537,-2.2296,0;.0781,-1.2451,0;.6581,-1.6496,0;-7.3916,-2.8911,0;-6.6874,-2.9554,0;-6.6231,-2.2513,0;-5.4272,7.2602,0;-6.1312,7.3266,0;-6.1976,6.6226,0;-12.1639,.4091,0;-11.6716,-.4613,0;-12.353,-.2723,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.2112,-4.8929,0;-4.0473,-3.9064,0;-3.6737,-.6306,0;-4.4385,-1.275,0;-10.8265,-3.6374,0;-9.8871,-3.9803,0;-9.5442,-3.0409,0;-10.4836,-2.698,0;-11.1694,-4.5767,0;-10.23,-4.9196,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;-1.166,6.9451,0;-.1005,-4.7562,0;2.9122,.4164,0;-3.7559,8.3856,0;-1.3012,-6.8639,0;-9.4538,3.6279,0;-1.1108,3.9783,0;.6338,-3.466,0;-6.1328,4.202,0;1.4983,4.4674,0;-5.4333,-4.6219,0;-10.8712,-5.2179,0;

Duplicates ChEBI194302_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194302_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194302_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194302_p7.sdf

Formula	C₃₆H₆₃N₂O₂₅
MW	923.89
InChIKey	HHXVLFFPHDRBIA-TTZDZWHNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	126
Number_Heavy_Atoms	63
Number_Rings	5
Number_Bonds	130
Rotat_Bonds	30
Unbranched_Chain	4
Chiral_Centers	25
ONatoms	27
HB_Donor	14
HB_Acceptor	14
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	24
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-6.84
logP	-9.4977
PSA	418.1
MR	197.639
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-927.70581
PM7_Total_Energy_ev	-13020.36103
PM7_Electronic_Energy_ev	-180203.7456
PM7_Dipole_Debye	30.74046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.266
PM7_LUMO_Energy_ev	-3.629
PM7_COSMO_Area_square_ang	719.56
PM7_COSMO_Volue_cubic_ang	1057.01
PM7_Electron_Affinity_ev	3.629
PM7_Ionization_Energy_ev	11.266
PM7_Energy_Gap_ev	7.637
PM7_Global_Hardness_ev	3.8185
PM7_Global_Softness_ev	0.261882938326568
PM7_Chemical_Potential_ev	-7.4475
PM7_Electronigativity_ev	7.4475
PM7_Back_Donation_Energy_ev	-0.954625
PM7_Electrophilicity_ev	7.262702140893021
OPENEYE_Name	2-[(2~{R},3~{R},4~{R},5~{S},6~{S})-4-[(2~{R},3~{R},4~{R},5~{R},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-acetoxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxyethylammonium
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OC4C(C(OC(C4OC(=O)C)OCC[NH3+])C)O)O)OC5C(C(C(C(O5)C)O)O)O)CO)O)O
Canonical_SMILES	[NH3+]CCO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O
InChI	1/C36H62N2O25/c1-10-18(43)23(48)26(51)34(55-10)63-30-27(52)35(62-29-19(44)11(2)56-36(53-6-5-37)31(29)57-13(4)42)60-16(9-54-33-25(50)24(49)21(46)15(8-40)59-33)28(30)61-32-17(38-12(3)41)22(47)20(45)14(7-39)58-32/h10-11,14-36,39-40,43-52H,5-9,37H2,1-4H3,(H,38,41)/p+1/fC36H63N2O25/h37-38H/q+1
InChI_3D	1S/C36H62N2O25/c1-10-18(43)23(48)26(51)34(55-10)63-30-27(52)35(62-29-19(44)11(2)56-36(53-6-5-37)31(29)57-13(4)42)60-16(9-54-33-25(50)24(49)21(46)15(8-40)59-33)28(30)61-32-17(38-12(3)41)22(47)20(45)14(7-39)58-32/h10-11,14-36,39-40,43-52H,5-9,37H2,1-4H3,(H,38,41)/p+1/t10-,11-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24-,25+,26+,27+,28+,29+,30+,31+,32-,33+,34-,35+,36+/m0/s1
AuxInfo	1/1/N:30,31,28,29,35,36,32,33,34,18,19,1,2,20,21,22,3,10,12,9,11,4,5,6,15,14,16,13,7,8,17,23,26,24,25,27,37,38,56,57,39,40,50,52,49,51,46,47,48,54,53,55,63,62,41,42,58,43,44,45,61,59,60/F:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;;s4;s5;s6;s7;s8;s5;s6;s8;s7;s10;s12;s9;s11;s13;s3;s14;s16;s15;s17;s1;s2;s18;s19;s20;s21;s22;;s35;s35;s1s3;d1;d2;s18s24;s19s27;s20s23;s21s26;s22s25;s4;s5;s6;s9;s10;s11;s12;s14;s15;s16;s32;s33;s2s17;s7s25;s8s24;s13s23;s26s34;s27s36;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s37;/rC:-.8186,-1.9129,0;-7.6471,-1.8026,0;-.8675,.4975,0;;-3.0634,6.1787,0;-1.4077,-4.5533,0;-8.7613,1.4211,0;-4.3161,1.8882,0;.8675,.4975,0;-4.0469,6.36,0;-2.2693,-5.061,0;-9.7447,1.6024,0;-4.3131,.8882,0;-2.7232,5.2383,0;-1.4107,-3.5533,0;-5.1807,2.3907,0;-8.4211,.4807,0;-4.6967,5.5931,0;-10.3946,.8355,0;.8675,1.5027,0;-3.1428,-4.5636,0;-5.1836,.3855,0;-.8675,1.5027,0;-3.3731,4.4715,0;-6.0512,1.8881,0;-2.2842,-3.0559,0;-9.0709,-.2862,0;.1659,-1.7374,0;-7.0073,-2.5712,0;-5.8124,6.9414,0;-11.9178,-.0261,0;1.4725,3.1448,0;-4.1293,-4.3996,0;-4.0561,-.9528,0;-10.3568,-3.8088,0;-10.0139,-2.8694,0;-10.6997,-4.7482,0;-1.4629,-1.1481,0;-1.1588,-2.8533,0;-8.6326,-1.9724,0;-4.3631,4.645,0;-10.061,-.1127,0;0,2.0104,0;-3.1547,-3.5585,0;-6.0571,.8829,0;1.1236,-1.3417,0;-1.3388,6.4759,0;-.4238,-4.3748,0;2.5912,.7997,0;-3.4371,8.0004,0;-1.1339,-6.3927,0;-9.135,3.2427,0;-1.6036,3.8934,0;.3139,-3.8503,0;-6.3043,3.7323,0;1.8182,4.0831,0;-5.1157,-4.2357,0;-7.3014,-.8643,0;-7.0367,1.7182,0;-3.716,3.5321,0;-2.5903,1.1954,0;-3.4118,-1.7176,0;-9.671,-1.9301,0;-1.36,.5838,0;-.321,-.3833,0;-3.0605,6.6787,0;-1.2334,-5.022,0;-8.7583,1.9211,0;-3.8236,1.8018,0;1.0376,.0273,0;-4.4784,6.6125,0;-2.588,-5.4462,0;-10.1763,1.8549,0;-4.1416,.4185,0;-2.2895,5.4871,0;-1.242,-3.0826,0;-4.8586,2.7731,0;-7.9873,.7294,0;-5.1319,5.347,0;-10.7134,1.2207,0;1.3597,1.4149,0;-3.3101,-5.0347,0;-5.5035,.0012,0;-1.0404,1.9719,0;-2.9408,4.2202,0;-6.2213,2.3582,0;-1.9643,-2.6716,0;-8.6387,-.5374,0;.2537,-2.2296,0;.0781,-1.2451,0;.6581,-1.6496,0;-7.3916,-2.8911,0;-6.6874,-2.9554,0;-6.6231,-2.2513,0;-5.4272,7.2602,0;-6.1312,7.3266,0;-6.1976,6.6226,0;-12.1639,.4091,0;-11.6716,-.4613,0;-12.353,-.2723,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.2112,-4.8929,0;-4.0473,-3.9064,0;-3.6737,-.6306,0;-4.4385,-1.275,0;-10.8265,-3.6374,0;-9.8871,-3.9803,0;-9.5442,-3.0409,0;-10.4836,-2.698,0;-11.1694,-4.5767,0;-10.23,-4.9196,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;-1.166,6.9451,0;-.1005,-4.7562,0;2.9122,.4164,0;-3.7559,8.3856,0;-1.3012,-6.8639,0;-9.4538,3.6279,0;-1.1108,3.9783,0;.6338,-3.466,0;-6.1328,4.202,0;1.4983,4.4674,0;-5.4333,-4.6219,0;-10.8712,-5.2179,0;
Duplicates	ChEBI194302_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194302_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194302_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194302_p7.sdf