CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03495_p7 (3775)

Formula C₂₅H₄₄NO₁₈

MW 646.62

InChIKey FZLCJZILHGFQLM-GIHZICPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 19

HB_Donor 14

HB_Acceptor 13

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -7.74

logP -9.5907

PSA 325.75

MR 137.947

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -622.07595

PM7_Total_Energy_ev -9159.47504

PM7_Electronic_Energy_ev -95041.08902

PM7_Dipole_Debye 19.9678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.996

PM7_LUMO_Energy_ev -3.439

PM7_COSMO_Area_square_ang 569.96

PM7_COSMO_Volue_cubic_ang 719.12

PM7_Electron_Affinity_ev 3.439

PM7_Ionization_Energy_ev 11.996

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -7.7175

PM7_Electronigativity_ev 7.7175

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 6.960360669627206

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]-[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium

SMILES C1=C(C(C(C(C1[NH2+]C2C(C(C(OC2C)OC3C(C(C(OC3CO)OCC4C(C(C(C(O4)O)O)O)O)O)O)O)O)O)O)O)CO

Canonical_SMILES OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(29)16(33)13(8)30)15(32)20(37)25(41-6)44-22-9(4-28)43-24(21(38)18(22)35)40-5-10-14(31)17(34)19(36)23(39)42-10/h2,6,8-39H,3-5H2,1H3/p+1/fC25H44NO18/h26H/q+1

InChI_3D 1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(29)16(33)13(8)30)15(32)20(37)25(41-6)44-22-9(4-28)43-24(21(38)18(22)35)40-5-10-14(31)17(34)19(36)23(39)42-10/h2,6,8-39H,3-5H2,1H3/p+1/t6-,8+,9-,10-,11-,12-,13+,14-,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+,25-/m1/s1

AuxInfo 1/1/N:22,1,23,25,24,16,2,3,18,17,5,4,6,11,8,7,9,10,14,13,15,12,19,21,20,26,41,42,30,31,36,33,32,34,35,38,37,39,40,44,27,28,29,43/F:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;;s9;s10;s8;s9;s10;s5;s11;s12;s14;s13;s15;s16;s2;s17;s18;s3s5;s16s20;s17s19;s18s21;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s19;s23;s25;s12s20;s21s24;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s26;/rC:-2.9257,-2.2962,0;-3.7932,-2.7937,0;-2.0582,-2.7937,0;-3.7932,-3.7989,0;-.8675,.4975,0;-2.0582,-3.7989,0;-2.9257,-4.3066,0;;5.201,10.2937,0;2.6828,3.5806,0;5.5328,9.3503,0;1.8182,4.0831,0;.8675,.4975,0;4.2191,10.4837,0;3.5532,4.073,0;-.8675,1.5027,0;4.8761,8.5892,0;1.8241,5.0883,0;3.5625,9.7226,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;-5.3075,-1.9165,0;4.2615,6.9507,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;3.8877,8.7715,0;2.6946,5.5909,0;-4.7777,-3.6233,0;-1.4532,-5.441,0;-4.0532,-5.645,0;1.1236,-1.3417,0;5.2267,12.0435,0;3.7985,2.2323,0;7.0586,10.2074,0;2.5912,.7997,0;2.7166,11.3809,0;5.2786,4.365,0;2.6878,9.238,0;-6.1728,-1.4153,0;.8886,7.6743,0;1.2132,2.441,0;3.9103,6.0144,0;-2.9257,-1.7962,0;-1.5657,-2.8801,0;-3.9661,-4.2681,0;-1.36,.5838,0;-1.566,-3.7111,0;-2.6036,-4.689,0;-.321,-.3833,0;5.6944,10.3742,0;2.3595,3.1991,0;5.8493,8.9632,0;1.3262,4.1724,0;1.0376,.0273,0;4.3975,10.9508,0;3.7205,3.6018,0;-1.3597,1.4149,0;5.3062,8.3342,0;1.3314,5.0034,0;3.2472,10.1107,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-5.0568,-1.4839,0;-5.5581,-2.3492,0;4.7297,6.7751,0;3.7934,7.1263,0;.7586,6.5638,0;1.6989,6.904,0;-1.933,-.978,0;-5.0998,-4.0057,0;-.9605,-5.5259,0;-3.8831,-6.1152,0;.9521,-1.8113,0;5.6633,12.2871,0;3.6242,1.7637,0;7.4886,9.9523,0;2.9122,.4164,0;2.724,11.8808,0;5.5974,3.9798,0;2.6789,8.7381,0;-6.1721,-.9153,0;.3963,7.7621,0;-.9927,-1.3182,0;

Duplicates DB03495_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03495_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03495_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03495_p7.sdf

Formula	C₂₅H₄₄NO₁₈
MW	646.62
InChIKey	FZLCJZILHGFQLM-GIHZICPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	19
HB_Donor	14
HB_Acceptor	13
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-7.74
logP	-9.5907
PSA	325.75
MR	137.947
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-622.07595
PM7_Total_Energy_ev	-9159.47504
PM7_Electronic_Energy_ev	-95041.08902
PM7_Dipole_Debye	19.9678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.996
PM7_LUMO_Energy_ev	-3.439
PM7_COSMO_Area_square_ang	569.96
PM7_COSMO_Volue_cubic_ang	719.12
PM7_Electron_Affinity_ev	3.439
PM7_Ionization_Energy_ev	11.996
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-7.7175
PM7_Electronigativity_ev	7.7175
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	6.960360669627206
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]-[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium
SMILES	C1=C(C(C(C(C1[NH2+]C2C(C(C(OC2C)OC3C(C(C(OC3CO)OCC4C(C(C(C(O4)O)O)O)O)O)O)O)O)O)O)O)CO
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(29)16(33)13(8)30)15(32)20(37)25(41-6)44-22-9(4-28)43-24(21(38)18(22)35)40-5-10-14(31)17(34)19(36)23(39)42-10/h2,6,8-39H,3-5H2,1H3/p+1/fC25H44NO18/h26H/q+1
InChI_3D	1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(29)16(33)13(8)30)15(32)20(37)25(41-6)44-22-9(4-28)43-24(21(38)18(22)35)40-5-10-14(31)17(34)19(36)23(39)42-10/h2,6,8-39H,3-5H2,1H3/p+1/t6-,8+,9-,10-,11-,12-,13+,14-,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+,25-/m1/s1
AuxInfo	1/1/N:22,1,23,25,24,16,2,3,18,17,5,4,6,11,8,7,9,10,14,13,15,12,19,21,20,26,41,42,30,31,36,33,32,34,35,38,37,39,40,44,27,28,29,43/F:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;;s9;s10;s8;s9;s10;s5;s11;s12;s14;s13;s15;s16;s2;s17;s18;s3s5;s16s20;s17s19;s18s21;s4;s6;s7;s8;s9;s10;s11;s13;s14;s15;s19;s23;s25;s12s20;s21s24;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s26;/rC:-2.9257,-2.2962,0;-3.7932,-2.7937,0;-2.0582,-2.7937,0;-3.7932,-3.7989,0;-.8675,.4975,0;-2.0582,-3.7989,0;-2.9257,-4.3066,0;;5.201,10.2937,0;2.6828,3.5806,0;5.5328,9.3503,0;1.8182,4.0831,0;.8675,.4975,0;4.2191,10.4837,0;3.5532,4.073,0;-.8675,1.5027,0;4.8761,8.5892,0;1.8241,5.0883,0;3.5625,9.7226,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;-5.3075,-1.9165,0;4.2615,6.9507,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;3.8877,8.7715,0;2.6946,5.5909,0;-4.7777,-3.6233,0;-1.4532,-5.441,0;-4.0532,-5.645,0;1.1236,-1.3417,0;5.2267,12.0435,0;3.7985,2.2323,0;7.0586,10.2074,0;2.5912,.7997,0;2.7166,11.3809,0;5.2786,4.365,0;2.6878,9.238,0;-6.1728,-1.4153,0;.8886,7.6743,0;1.2132,2.441,0;3.9103,6.0144,0;-2.9257,-1.7962,0;-1.5657,-2.8801,0;-3.9661,-4.2681,0;-1.36,.5838,0;-1.566,-3.7111,0;-2.6036,-4.689,0;-.321,-.3833,0;5.6944,10.3742,0;2.3595,3.1991,0;5.8493,8.9632,0;1.3262,4.1724,0;1.0376,.0273,0;4.3975,10.9508,0;3.7205,3.6018,0;-1.3597,1.4149,0;5.3062,8.3342,0;1.3314,5.0034,0;3.2472,10.1107,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-5.0568,-1.4839,0;-5.5581,-2.3492,0;4.7297,6.7751,0;3.7934,7.1263,0;.7586,6.5638,0;1.6989,6.904,0;-1.933,-.978,0;-5.0998,-4.0057,0;-.9605,-5.5259,0;-3.8831,-6.1152,0;.9521,-1.8113,0;5.6633,12.2871,0;3.6242,1.7637,0;7.4886,9.9523,0;2.9122,.4164,0;2.724,11.8808,0;5.5974,3.9798,0;2.6789,8.7381,0;-6.1721,-.9153,0;.3963,7.7621,0;-.9927,-1.3182,0;
Duplicates	DB03495_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03495_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03495_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03495_p7.sdf