CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190875_s0 (104759)

Formula C₂₅H₄₂N₂O₁₉

MW 674.61

InChIKey HUNVSYPDCXFGLB-NYPIAOHINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 21

HB_Donor 13

HB_Acceptor 14

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -7.13

logP -7.2978

PSA 343.95

MR 140.803

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -814.68674

PM7_Total_Energy_ev -9621.05661

PM7_Electronic_Energy_ev -102393.56298

PM7_Dipole_Debye 3.59119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.908

PM7_LUMO_Energy_ev -0.134

PM7_COSMO_Area_square_ang 572.98

PM7_COSMO_Volue_cubic_ang 741.86

PM7_Electron_Affinity_ev 0.134

PM7_Ionization_Energy_ev 9.908

PM7_Energy_Gap_ev 9.774

PM7_Global_Hardness_ev 4.887

PM7_Global_Softness_ev 0.2046245140167792

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -1.22175

PM7_Electrophilicity_ev 2.579337118886843

OPENEYE_Name (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-acetamido-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1~{S},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)OC2C(C(OC(C2O)OC3C(C(C(OC3CO)NC(=O)C)O)O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)NC(=O)C)[C@@H]([C@H]([C@H]1O)O[C@]1(C[C@H](O)[C@H]([C@@H](O1)[C@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O

InChI 1/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)14(35)10(34)4-28)46-21-15(36)11(5-29)43-23(18(21)39)44-19-12(6-30)42-22(27-8(2)32)17(38)16(19)37/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/f/h26-27,40H

InChI_3D 1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)14(35)10(34)4-28)46-21-15(36)11(5-29)43-23(18(21)39)44-19-12(6-30)42-22(27-8(2)32)17(38)16(19)37/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14-,15-,16+,17+,18+,19+,20+,21-,22+,23-,25+/m0/s1

AuxInfo 1/1/N:19,20,4,23,21,22,2,3,6,25,14,15,5,24,9,7,11,12,10,13,8,16,17,1,18,26,27,42,40,41,29,30,35,44,43,37,36,38,39,28,34,31,32,45,33,46/E:(40,41)/F:19,20,4,23,21,22,2,3,6,25,14,15,5,24,9,7,11,12,10,13,8,16,17,1,18,26,27,42,40,41,29,30,35,44,43,37,36,38,39,34,28,31,32,45,33,46/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;;s8;s7;s7;s8;s5;s9;s10;s11;s12;s1s4;s2;s3;s14;s15;;s13;s23s24;s2s5;s3s16;d1;d2;d3;s15s16;s14s17;s13s18;s1;s6;s7;s9;s11;s12;s21;s22;s23;s24;s25;s10s17;s8s18;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-1.2132,2.441,0;2.4945,-.0965,0;-6.1594,-6.4178,0;-.8675,.4975,0;.8675,.4975,0;;-4.5551,-3.5794,0;-4.3131,.8882,0;-5.2976,1.0637,0;-5.5406,-3.4097,0;-4.2039,-4.5157,0;-3.9674,-.0502,0;.8675,1.5027,0;-5.943,.293,0;-6.1814,-4.1841,0;-4.8447,-5.2902,0;-4.6128,-.8209,0;-.8675,1.5027,0;3.4795,.0762,0;-6.4913,-7.3611,0;-7.4611,-.5775,0;-7.3128,-2.8491,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-5.1765,-6.2335,0;-.5734,3.2096,0;2.1516,-1.0358,0;-6.8104,-5.6587,0;-5.8367,-5.1283,0;-5.6038,-.6532,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;-2.8341,-3.262,0;-4.6976,2.7076,0;-3.0685,-5.8475,0;-2.8399,-1.3886,0;-8.3286,-1.075,0;-7.9594,-2.0862,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-4.9502,-1.7623,0;-2.5903,1.1954,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-4.558,-3.0794,0;-4.3131,1.3882,0;-5.7307,1.3137,0;-5.9751,-3.1622,0;-3.7731,-4.2619,0;-3.5352,.201,0;1.3597,1.4149,0;-6.264,.6763,0;-6.6137,-4.4354,0;-4.4095,-5.5364,0;-4.179,-1.0696,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-6.0196,-7.5271,0;-6.9629,-7.1952,0;-6.6572,-7.8328,0;-7.7098,-.1438,0;-7.2124,-1.0113,0;-7.6943,-3.1723,0;-6.9314,-2.5258,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.0239,1.1399,0;-4.851,-6.6131,0;-2.3716,3.08,0;.9521,-1.8113,0;-2.6668,-2.7909,0;-5.0186,3.0909,0;-2.5768,-5.7568,0;-3.01,-1.8588,0;-8.7609,-.8237,0;-8.4514,-2.1754,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;

Duplicates ChEBI190875_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190875_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190875_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190875_s0.sdf

Formula	C₂₅H₄₂N₂O₁₉
MW	674.61
InChIKey	HUNVSYPDCXFGLB-NYPIAOHINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	21
HB_Donor	13
HB_Acceptor	14
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-7.13
logP	-7.2978
PSA	343.95
MR	140.803
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-814.68674
PM7_Total_Energy_ev	-9621.05661
PM7_Electronic_Energy_ev	-102393.56298
PM7_Dipole_Debye	3.59119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.908
PM7_LUMO_Energy_ev	-0.134
PM7_COSMO_Area_square_ang	572.98
PM7_COSMO_Volue_cubic_ang	741.86
PM7_Electron_Affinity_ev	0.134
PM7_Ionization_Energy_ev	9.908
PM7_Energy_Gap_ev	9.774
PM7_Global_Hardness_ev	4.887
PM7_Global_Softness_ev	0.2046245140167792
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-1.22175
PM7_Electrophilicity_ev	2.579337118886843
OPENEYE_Name	(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-acetamido-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1~{S},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)OC2C(C(OC(C2O)OC3C(C(C(OC3CO)NC(=O)C)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)NC(=O)C)[C@@H]([C@H]([C@H]1O)O[C@]1(C[C@H](O)[C@H]([C@@H](O1)[C@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O
InChI	1/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)14(35)10(34)4-28)46-21-15(36)11(5-29)43-23(18(21)39)44-19-12(6-30)42-22(27-8(2)32)17(38)16(19)37/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/f/h26-27,40H
InChI_3D	1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)14(35)10(34)4-28)46-21-15(36)11(5-29)43-23(18(21)39)44-19-12(6-30)42-22(27-8(2)32)17(38)16(19)37/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14-,15-,16+,17+,18+,19+,20+,21-,22+,23-,25+/m0/s1
AuxInfo	1/1/N:19,20,4,23,21,22,2,3,6,25,14,15,5,24,9,7,11,12,10,13,8,16,17,1,18,26,27,42,40,41,29,30,35,44,43,37,36,38,39,28,34,31,32,45,33,46/E:(40,41)/F:19,20,4,23,21,22,2,3,6,25,14,15,5,24,9,7,11,12,10,13,8,16,17,1,18,26,27,42,40,41,29,30,35,44,43,37,36,38,39,34,28,31,32,45,33,46/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;;s8;s7;s7;s8;s5;s9;s10;s11;s12;s1s4;s2;s3;s14;s15;;s13;s23s24;s2s5;s3s16;d1;d2;d3;s15s16;s14s17;s13s18;s1;s6;s7;s9;s11;s12;s21;s22;s23;s24;s25;s10s17;s8s18;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-1.2132,2.441,0;2.4945,-.0965,0;-6.1594,-6.4178,0;-.8675,.4975,0;.8675,.4975,0;;-4.5551,-3.5794,0;-4.3131,.8882,0;-5.2976,1.0637,0;-5.5406,-3.4097,0;-4.2039,-4.5157,0;-3.9674,-.0502,0;.8675,1.5027,0;-5.943,.293,0;-6.1814,-4.1841,0;-4.8447,-5.2902,0;-4.6128,-.8209,0;-.8675,1.5027,0;3.4795,.0762,0;-6.4913,-7.3611,0;-7.4611,-.5775,0;-7.3128,-2.8491,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-5.1765,-6.2335,0;-.5734,3.2096,0;2.1516,-1.0358,0;-6.8104,-5.6587,0;-5.8367,-5.1283,0;-5.6038,-.6532,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;-2.8341,-3.262,0;-4.6976,2.7076,0;-3.0685,-5.8475,0;-2.8399,-1.3886,0;-8.3286,-1.075,0;-7.9594,-2.0862,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-4.9502,-1.7623,0;-2.5903,1.1954,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-4.558,-3.0794,0;-4.3131,1.3882,0;-5.7307,1.3137,0;-5.9751,-3.1622,0;-3.7731,-4.2619,0;-3.5352,.201,0;1.3597,1.4149,0;-6.264,.6763,0;-6.6137,-4.4354,0;-4.4095,-5.5364,0;-4.179,-1.0696,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-6.0196,-7.5271,0;-6.9629,-7.1952,0;-6.6572,-7.8328,0;-7.7098,-.1438,0;-7.2124,-1.0113,0;-7.6943,-3.1723,0;-6.9314,-2.5258,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.0239,1.1399,0;-4.851,-6.6131,0;-2.3716,3.08,0;.9521,-1.8113,0;-2.6668,-2.7909,0;-5.0186,3.0909,0;-2.5768,-5.7568,0;-3.01,-1.8588,0;-8.7609,-.8237,0;-8.4514,-2.1754,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;
Duplicates	ChEBI190875_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190875_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190875_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190875_s0.sdf