CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195707 (2538437)

Formula C₂₃H₂₅N₃O₃S

MW 423.53

InChIKey WEKYSEQGGAEZSO-LNNLXFCONA-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 4.05

logP 5.7889

PSA 96.54

MR 118.38

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.84837

PM7_Total_Energy_ev -4783.9329

PM7_Electronic_Energy_ev -41355.6514

PM7_Dipole_Debye 7.93998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 420.11

PM7_COSMO_Volue_cubic_ang 515.35

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 2.837149311531842

OPENEYE_Name 3-[(4-isopropylphenyl)sulfonylamino]-4-methyl-~{N}-(3-pyridylmethyl)benzamide

SMILES c1cc(cnc1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)C(C)C)C

Canonical_SMILES Cc1ccc(cc1NS(=O)(=O)c1ccc(cc1)C(C)C)C(=O)NCc1cccnc1

InChI 1/C23H25N3O3S/c1-16(2)19-8-10-21(11-9-19)30(28,29)26-22-13-20(7-6-17(22)3)23(27)25-15-18-5-4-12-24-14-18/h4-14,16,26H,15H2,1-3H3,(H,25,27)/f/h25H

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

AuxInfo 1/1/N:20,21,19,1,3,4,2,5,6,7,8,10,9,11,22,23,15,14,13,12,17,16,18,24,26,25,27,28,29,30/E:(1,2)(8,9)(10,11)(28,29)/F:m/E:m/CRV:30.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;;s2d9;s5d6;s3d11;s4;s9d15;s7d8;s12;s15;;;s14;s13s20s21;d10s11;s16;s18s22;d18;;;s17s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;s26;/rC:-.8675,.4975,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;7.6017,2.3748,0;5.8667,2.3798,0;7.5988,1.3696,0;5.8638,1.3747,0;4.3339,-1.5062,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;6.7356,2.8748,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7298,.8644,0;2.5966,-1.505,0;6.0602,-3.5163,0;5.7407,4.6277,0;7.7407,4.6219,0;1.7328,-.0038,0;6.7407,4.6248,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;7.7269,-.1385,0;5.7269,-.1327,0;6.7269,-.1356,0;-1.3001,.2469,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;8.0351,2.6242,0;5.4348,2.6317,0;8.0318,1.1196,0;5.4293,1.1272,0;4.3339,-1.0062,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8076,-3.9479,0;6.3127,-3.0848,0;6.4917,-3.7688,0;5.7393,4.1277,0;5.7422,5.1277,0;5.2407,4.6292,0;7.7422,5.1219,0;7.7392,4.1219,0;8.2407,4.6205,0;1.4822,-.4364,0;1.9834,.4289,0;6.7422,5.1248,0;7.1563,-1.3868,0;3.0315,-.2556,0;

Duplicates CHEMBL5195707

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195707.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195707.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195707.sdf

Formula	C₂₃H₂₅N₃O₃S
MW	423.53
InChIKey	WEKYSEQGGAEZSO-LNNLXFCONA-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	4.05
logP	5.7889
PSA	96.54
MR	118.38
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.84837
PM7_Total_Energy_ev	-4783.9329
PM7_Electronic_Energy_ev	-41355.6514
PM7_Dipole_Debye	7.93998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	420.11
PM7_COSMO_Volue_cubic_ang	515.35
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	2.837149311531842
OPENEYE_Name	3-[(4-isopropylphenyl)sulfonylamino]-4-methyl-~{N}-(3-pyridylmethyl)benzamide
SMILES	c1cc(cnc1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)C(C)C)C
Canonical_SMILES	Cc1ccc(cc1NS(=O)(=O)c1ccc(cc1)C(C)C)C(=O)NCc1cccnc1
InChI	1/C23H25N3O3S/c1-16(2)19-8-10-21(11-9-19)30(28,29)26-22-13-20(7-6-17(22)3)23(27)25-15-18-5-4-12-24-14-18/h4-14,16,26H,15H2,1-3H3,(H,25,27)/f/h25H
InChI_3D	1S/C23H25N3O3S/c1-16(2)19-8-10-21(11-9-19)30(28,29)26-22-13-20(7-6-17(22)3)23(27)25-15-18-5-4-12-24-14-18/h4-14,16,26H,15H2,1-3H3,(H,25,27)
AuxInfo	1/1/N:20,21,19,1,3,4,2,5,6,7,8,10,9,11,22,23,15,14,13,12,17,16,18,24,26,25,27,28,29,30/E:(1,2)(8,9)(10,11)(28,29)/F:m/E:m/CRV:30.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;;s2d9;s5d6;s3d11;s4;s9d15;s7d8;s12;s15;;;s14;s13s20s21;d10s11;s16;s18s22;d18;;;s17s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;s26;/rC:-.8675,.4975,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;7.6017,2.3748,0;5.8667,2.3798,0;7.5988,1.3696,0;5.8638,1.3747,0;4.3339,-1.5062,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;6.7356,2.8748,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7298,.8644,0;2.5966,-1.505,0;6.0602,-3.5163,0;5.7407,4.6277,0;7.7407,4.6219,0;1.7328,-.0038,0;6.7407,4.6248,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;7.7269,-.1385,0;5.7269,-.1327,0;6.7269,-.1356,0;-1.3001,.2469,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;8.0351,2.6242,0;5.4348,2.6317,0;8.0318,1.1196,0;5.4293,1.1272,0;4.3339,-1.0062,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8076,-3.9479,0;6.3127,-3.0848,0;6.4917,-3.7688,0;5.7393,4.1277,0;5.7422,5.1277,0;5.2407,4.6292,0;7.7422,5.1219,0;7.7392,4.1219,0;8.2407,4.6205,0;1.4822,-.4364,0;1.9834,.4289,0;6.7422,5.1248,0;7.1563,-1.3868,0;3.0315,-.2556,0;
Duplicates	CHEMBL5195707
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195707.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195707.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195707.sdf