CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194959 (2537622)

Formula C₂₄H₂₁N₃O₃S

MW 431.51

InChIKey QDGQWQPXMRYQTC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

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 4.03

logP 5.8187

PSA 96.54

MR 121.306

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.36469

PM7_Total_Energy_ev -4852.0277

PM7_Electronic_Energy_ev -43621.2757

PM7_Dipole_Debye 4.07668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 384.2

PM7_COSMO_Volue_cubic_ang 511.08

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -5.203

PM7_Electronigativity_ev 5.203

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 3.4163565118626957

OPENEYE_Name 4-methyl-3-(2-naphthylsulfonylamino)-~{N}-(3-pyridylmethyl)benzamide

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)Nc3cc(ccc3C)C(=O)NCc4cccnc4

Canonical_SMILES O=C(c1ccc(c(c1)NS(=O)(=O)c1ccc2c(c1)cccc2)C)NCc1cccnc1

InChI 1/C24H21N3O3S/c1-17-8-9-21(24(28)26-16-18-5-4-12-25-15-18)14-23(17)27-31(29,30)22-11-10-19-6-2-3-7-20(19)13-22/h2-15,27H,16H2,1H3,(H,26,28)/f/h26H

InChI_3D 1S/C24H21N3O3S/c1-17-8-9-21(24(28)26-16-18-5-4-12-25-15-18)14-23(17)27-31(29,30)22-11-10-19-6-2-3-7-20(19)13-22/h2-15,27H,16H2,1H3,(H,26,28)

AuxInfo 1/1/N:23,1,2,3,8,4,5,9,7,6,10,13,11,12,14,24,19,18,15,16,17,21,20,22,25,27,26,28,29,30,31/E:(29,30)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d3;d7;d6;;;s3;;d4s6;d5s11s15;s7d12;s8d14;s9;s12d19;s10d11;s17;s19;s18;d13s14;s20;s22s24;d22;;;s21s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s26;s27;/rC:7.6048,4.3738,0;8.4742,3.8682,0;-.8675,.4975,0;6.7382,3.8738,0;8.4768,2.8626,0;5.8645,2.3738,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;5.8598,1.3689,0;7.6044,1.3649,0;4.3339,-1.5062,0;-.8675,1.5027,0;.8675,1.5027,0;6.7315,2.8722,0;7.6015,2.3677,0;3.4619,-2.0063,0;.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;1.7328,-.0038,0;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;7.6057,4.8738,0;8.9073,4.118,0;-1.3001,.2469,0;6.306,4.1253,0;8.909,2.6113,0;5.4323,2.6252,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;5.4259,1.1203,0;8.0373,1.1146,0;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;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;

Duplicates CHEMBL5194959

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194959.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194959.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194959.sdf

Formula	C₂₄H₂₁N₃O₃S
MW	431.51
InChIKey	QDGQWQPXMRYQTC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
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	4.03
logP	5.8187
PSA	96.54
MR	121.306
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.36469
PM7_Total_Energy_ev	-4852.0277
PM7_Electronic_Energy_ev	-43621.2757
PM7_Dipole_Debye	4.07668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	384.2
PM7_COSMO_Volue_cubic_ang	511.08
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-5.203
PM7_Electronigativity_ev	5.203
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	3.4163565118626957
OPENEYE_Name	4-methyl-3-(2-naphthylsulfonylamino)-~{N}-(3-pyridylmethyl)benzamide
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)Nc3cc(ccc3C)C(=O)NCc4cccnc4
Canonical_SMILES	O=C(c1ccc(c(c1)NS(=O)(=O)c1ccc2c(c1)cccc2)C)NCc1cccnc1
InChI	1/C24H21N3O3S/c1-17-8-9-21(24(28)26-16-18-5-4-12-25-15-18)14-23(17)27-31(29,30)22-11-10-19-6-2-3-7-20(19)13-22/h2-15,27H,16H2,1H3,(H,26,28)/f/h26H
InChI_3D	1S/C24H21N3O3S/c1-17-8-9-21(24(28)26-16-18-5-4-12-25-15-18)14-23(17)27-31(29,30)22-11-10-19-6-2-3-7-20(19)13-22/h2-15,27H,16H2,1H3,(H,26,28)
AuxInfo	1/1/N:23,1,2,3,8,4,5,9,7,6,10,13,11,12,14,24,19,18,15,16,17,21,20,22,25,27,26,28,29,30,31/E:(29,30)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d3;d7;d6;;;s3;;d4s6;d5s11s15;s7d12;s8d14;s9;s12d19;s10d11;s17;s19;s18;d13s14;s20;s22s24;d22;;;s21s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s26;s27;/rC:7.6048,4.3738,0;8.4742,3.8682,0;-.8675,.4975,0;6.7382,3.8738,0;8.4768,2.8626,0;5.8645,2.3738,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;5.8598,1.3689,0;7.6044,1.3649,0;4.3339,-1.5062,0;-.8675,1.5027,0;.8675,1.5027,0;6.7315,2.8722,0;7.6015,2.3677,0;3.4619,-2.0063,0;.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;1.7328,-.0038,0;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;7.6057,4.8738,0;8.9073,4.118,0;-1.3001,.2469,0;6.306,4.1253,0;8.909,2.6113,0;5.4323,2.6252,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;5.4259,1.1203,0;8.0373,1.1146,0;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;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;
Duplicates	CHEMBL5194959
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194959.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194959.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194959.sdf