CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12863 (10626)

Formula C₂₀H₂₂N₂O₇S

MW 434.46

InChIKey BTGNGJJLZOIYID-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.798

PSA 147.25

MR 108.791

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.49712

PM7_Total_Energy_ev -5370.47177

PM7_Electronic_Energy_ev -46866.76978

PM7_Dipole_Debye 10.23409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 379.09

PM7_COSMO_Volue_cubic_ang 502.55

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -5.1585

PM7_Electronigativity_ev 5.1585

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 3.1133874166374165

OPENEYE_Name 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid

SMILES c1ccc(c(c1)C(=O)NCC(=O)O)NS(=O)(=O)c2ccc(cc2)OC(=O)C(C)(C)C

Canonical_SMILES OC(=O)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1)OC(=O)C(C)(C)C

InChI 1/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)/f/h21,23H

InChI_3D 1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,6,7,8,19,11,12,9,10,14,13,15,20,22,21,24,28,23,25,26,27,29,30/E:(1,2,3)(8,9)(10,11)(23,24)(27,28)/F:16,17,18,1,2,3,4,5,6,7,8,19,11,12,9,10,14,13,15,20,22,21,28,24,23,25,26,27,29,30/E:(1,2,3)(8,9)(10,11)(27,28)/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;;;;;s14;s15s16s17s18;s10;s13s19;d13;d14;d15;;;s14;s11s15;s12s21d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5167,5.9024,0;.0141,6.7699,0;1.0141,5.0319,0;-.4885,5.8994,0;.8675,1.5027,0;0,2.0104,0;1.0142,6.767,0;.009,5.0259,0;1.735,2.0001,0;4.3345,2.4925,0;1.0142,8.4991,0;.6481,9.8651,0;2.3802,8.8651,0;2.0142,10.2311,0;3.467,1.995,0;1.5142,9.3651,0;0,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;4.3375,3.4925,0;.0142,8.4991,0;-1.7321,4.0104,0;-1.366,2.6444,0;5.1991,1.9899,0;1.5142,7.633,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.0167,5.9031,0;-.2352,7.2033,0;1.2654,4.5996,0;-.9885,5.9009,0;.3981,9.4321,0;.8981,10.2981,0;.2151,10.1151,0;2.6302,9.2981,0;2.1302,8.4321,0;2.8132,8.6151,0;1.5812,10.4811,0;2.4472,9.9811,0;2.2642,10.6641,0;3.2183,2.4288,0;3.7158,1.5613,0;.433,3.2604,0;2.5981,.9976,0;5.6328,2.2386,0;

Duplicates DB12863

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12863.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12863.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12863.sdf

Formula	C₂₀H₂₂N₂O₇S
MW	434.46
InChIKey	BTGNGJJLZOIYID-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.798
PSA	147.25
MR	108.791
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.49712
PM7_Total_Energy_ev	-5370.47177
PM7_Electronic_Energy_ev	-46866.76978
PM7_Dipole_Debye	10.23409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	379.09
PM7_COSMO_Volue_cubic_ang	502.55
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-5.1585
PM7_Electronigativity_ev	5.1585
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	3.1133874166374165
OPENEYE_Name	2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid
SMILES	c1ccc(c(c1)C(=O)NCC(=O)O)NS(=O)(=O)c2ccc(cc2)OC(=O)C(C)(C)C
Canonical_SMILES	OC(=O)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1)OC(=O)C(C)(C)C
InChI	1/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)/f/h21,23H
InChI_3D	1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,6,7,8,19,11,12,9,10,14,13,15,20,22,21,24,28,23,25,26,27,29,30/E:(1,2,3)(8,9)(10,11)(23,24)(27,28)/F:16,17,18,1,2,3,4,5,6,7,8,19,11,12,9,10,14,13,15,20,22,21,28,24,23,25,26,27,29,30/E:(1,2,3)(8,9)(10,11)(27,28)/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;;;;;s14;s15s16s17s18;s10;s13s19;d13;d14;d15;;;s14;s11s15;s12s21d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5167,5.9024,0;.0141,6.7699,0;1.0141,5.0319,0;-.4885,5.8994,0;.8675,1.5027,0;0,2.0104,0;1.0142,6.767,0;.009,5.0259,0;1.735,2.0001,0;4.3345,2.4925,0;1.0142,8.4991,0;.6481,9.8651,0;2.3802,8.8651,0;2.0142,10.2311,0;3.467,1.995,0;1.5142,9.3651,0;0,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;4.3375,3.4925,0;.0142,8.4991,0;-1.7321,4.0104,0;-1.366,2.6444,0;5.1991,1.9899,0;1.5142,7.633,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.0167,5.9031,0;-.2352,7.2033,0;1.2654,4.5996,0;-.9885,5.9009,0;.3981,9.4321,0;.8981,10.2981,0;.2151,10.1151,0;2.6302,9.2981,0;2.1302,8.4321,0;2.8132,8.6151,0;1.5812,10.4811,0;2.4472,9.9811,0;2.2642,10.6641,0;3.2183,2.4288,0;3.7158,1.5613,0;.433,3.2604,0;2.5981,.9976,0;5.6328,2.2386,0;
Duplicates	DB12863
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12863.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12863.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12863.sdf