CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16761 (13097)

Formula C₂₃H₂₅N₃O₃S

MW 423.53

InChIKey NGQPRVWTFNBUHA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 5.6546

PSA 96.54

MR 118.104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.00188

PM7_Total_Energy_ev -4783.47974

PM7_Electronic_Energy_ev -38568.32762

PM7_Dipole_Debye 11.51478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 444.91

PM7_COSMO_Volue_cubic_ang 505.4

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 3.0998393617021276

OPENEYE_Name 4-[[(4-~{tert}-butylphenyl)sulfonylamino]methyl]-~{N}-(3-pyridyl)benzamide

SMILES c1cc(cnc1)NC(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)C(C)(C)C

Canonical_SMILES O=C(c1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)C(C)(C)C)Nc1cccnc1

InChI 1/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)

AuxInfo 1/1/N:19,20,21,1,8,4,5,2,3,6,7,9,10,11,22,12,14,13,15,16,17,18,23,24,26,25,27,28,29,30/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(28,29)/F:m/E:m/CRV:30.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d1;d6;s7;s1;;s2d3;s4d5;s6d7;s8d12;s9d10;s13;;;;s14;s15s19s20s21;d11s12;s16s18;s22;d18;;;s17s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;/rC:-.8675,.4975,0;2.5923,-2.505,0;3.462,-1.0037,0;3.4621,-3.0089,0;4.3318,-1.5076,0;8.679,-1.0113,0;9.5443,-2.5151,0;;7.8077,-1.5126,0;8.6731,-3.0165,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,-1.505,0;4.3362,-2.5127,0;9.5429,-1.5151,0;.8675,.4975,0;7.8003,-2.5178,0;1.7313,-1.0038,0;11.5584,-1.509,0;10.5609,.2245,0;11.9264,-.1435,0;5.2015,-3.014,0;11.0597,-.6423,0;0,2.0104,0;1.7328,-.0038,0;6.0668,-3.5152,0;.8646,-1.5025,0;6.4349,-2.1498,0;7.4323,-3.8833,0;6.9336,-3.0165,0;-1.3001,.2469,0;2.1586,-2.7538,0;3.462,-.5037,0;3.4599,-3.5089,0;4.7644,-1.257,0;8.6804,-.5113,0;9.9773,-2.7651,0;0,-.5,0;7.3758,-1.2607,0;8.6738,-3.5165,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.125,-1.7584,0;11.9918,-1.2597,0;11.8078,-1.9424,0;10.9943,.4738,0;10.1276,-.0249,0;10.3116,.6578,0;12.1758,-.5769,0;11.677,.2898,0;12.3598,.1058,0;5.4522,-2.5813,0;4.9509,-3.4466,0;2.1662,.2456,0;6.0661,-4.0152,0;

Duplicates DB16761

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16761.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16761.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16761.sdf

Formula	C₂₃H₂₅N₃O₃S
MW	423.53
InChIKey	NGQPRVWTFNBUHA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	5.6546
PSA	96.54
MR	118.104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.00188
PM7_Total_Energy_ev	-4783.47974
PM7_Electronic_Energy_ev	-38568.32762
PM7_Dipole_Debye	11.51478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	444.91
PM7_COSMO_Volue_cubic_ang	505.4
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	3.0998393617021276
OPENEYE_Name	4-[[(4-~{tert}-butylphenyl)sulfonylamino]methyl]-~{N}-(3-pyridyl)benzamide
SMILES	c1cc(cnc1)NC(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)C(C)(C)C
Canonical_SMILES	O=C(c1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)C(C)(C)C)Nc1cccnc1
InChI	1/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)
AuxInfo	1/1/N:19,20,21,1,8,4,5,2,3,6,7,9,10,11,22,12,14,13,15,16,17,18,23,24,26,25,27,28,29,30/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(28,29)/F:m/E:m/CRV:30.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d1;d6;s7;s1;;s2d3;s4d5;s6d7;s8d12;s9d10;s13;;;;s14;s15s19s20s21;d11s12;s16s18;s22;d18;;;s17s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;/rC:-.8675,.4975,0;2.5923,-2.505,0;3.462,-1.0037,0;3.4621,-3.0089,0;4.3318,-1.5076,0;8.679,-1.0113,0;9.5443,-2.5151,0;;7.8077,-1.5126,0;8.6731,-3.0165,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,-1.505,0;4.3362,-2.5127,0;9.5429,-1.5151,0;.8675,.4975,0;7.8003,-2.5178,0;1.7313,-1.0038,0;11.5584,-1.509,0;10.5609,.2245,0;11.9264,-.1435,0;5.2015,-3.014,0;11.0597,-.6423,0;0,2.0104,0;1.7328,-.0038,0;6.0668,-3.5152,0;.8646,-1.5025,0;6.4349,-2.1498,0;7.4323,-3.8833,0;6.9336,-3.0165,0;-1.3001,.2469,0;2.1586,-2.7538,0;3.462,-.5037,0;3.4599,-3.5089,0;4.7644,-1.257,0;8.6804,-.5113,0;9.9773,-2.7651,0;0,-.5,0;7.3758,-1.2607,0;8.6738,-3.5165,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.125,-1.7584,0;11.9918,-1.2597,0;11.8078,-1.9424,0;10.9943,.4738,0;10.1276,-.0249,0;10.3116,.6578,0;12.1758,-.5769,0;11.677,.2898,0;12.3598,.1058,0;5.4522,-2.5813,0;4.9509,-3.4466,0;2.1662,.2456,0;6.0661,-4.0152,0;
Duplicates	DB16761
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16761.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16761.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16761.sdf