CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07986 (7499)

Formula C₁₉H₂₂N₂O₄S

MW 374.45

InChIKey GNSLACGSDSJAIQ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 3.9702

PSA 95.09

MR 102.853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.81738

PM7_Total_Energy_ev -4360.94801

PM7_Electronic_Energy_ev -32957.61358

PM7_Dipole_Debye 6.89798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 384.19

PM7_COSMO_Volue_cubic_ang 432.34

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -4.4085

PM7_Electronigativity_ev 4.4085

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 2.3300410322503295

OPENEYE_Name 2-[[4-(4-phenyl-1-piperidyl)phenyl]sulfonylamino]acetic acid

SMILES c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)NCC(=O)O

Canonical_SMILES OC(=O)CNS(=O)(=O)c1ccc(cc1)N1CCC(CC1)c1ccccc1

InChI 1/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)/f/h22H

InChI_3D 1S/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,15,16,17,19,10,18,11,12,13,21,20,22,25,23,24,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)(24,25)/F:1,2,3,4,5,6,7,8,9,14,15,16,17,19,10,18,11,12,13,21,20,25,22,23,24,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(24,25)/CRV:26.6/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s10s14s15;s13;s11s16s17;s19;d13;;;s13;s12s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;s25;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;1.1236,-1.3417,0;0,3.0104,0;0,5.0208,0;1.7321,8.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,7.5208,0;0,2.0104,0;0,7.0208,0;2.5981,7.5208,0;-1,6.0208,0;1,6.0208,0;1.732,9.0208,0;0,6.0208,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.116,7.0878,0;.616,7.9538,0;-.433,7.2708,0;2.1651,9.2708,0;

Duplicates DB07986

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07986.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07986.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07986.sdf

Formula	C₁₉H₂₂N₂O₄S
MW	374.45
InChIKey	GNSLACGSDSJAIQ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	3.9702
PSA	95.09
MR	102.853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.81738
PM7_Total_Energy_ev	-4360.94801
PM7_Electronic_Energy_ev	-32957.61358
PM7_Dipole_Debye	6.89798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	384.19
PM7_COSMO_Volue_cubic_ang	432.34
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-4.4085
PM7_Electronigativity_ev	4.4085
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	2.3300410322503295
OPENEYE_Name	2-[[4-(4-phenyl-1-piperidyl)phenyl]sulfonylamino]acetic acid
SMILES	c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)NCC(=O)O
Canonical_SMILES	OC(=O)CNS(=O)(=O)c1ccc(cc1)N1CCC(CC1)c1ccccc1
InChI	1/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)/f/h22H
InChI_3D	1S/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,15,16,17,19,10,18,11,12,13,21,20,22,25,23,24,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)(24,25)/F:1,2,3,4,5,6,7,8,9,14,15,16,17,19,10,18,11,12,13,21,20,25,22,23,24,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(24,25)/CRV:26.6/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s10s14s15;s13;s11s16s17;s19;d13;;;s13;s12s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;s25;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;1.1236,-1.3417,0;0,3.0104,0;0,5.0208,0;1.7321,8.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,7.5208,0;0,2.0104,0;0,7.0208,0;2.5981,7.5208,0;-1,6.0208,0;1,6.0208,0;1.732,9.0208,0;0,6.0208,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.116,7.0878,0;.616,7.9538,0;-.433,7.2708,0;2.1651,9.2708,0;
Duplicates	DB07986
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07986.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07986.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07986.sdf