CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190928 (2533193)

Formula C₂₄H₂₂N₂O₃S

MW 418.51

InChIKey JGXUYZADSXMCRA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 5.3069

PSA 74.86

MR 118.523

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.55856

PM7_Total_Energy_ev -4677.65868

PM7_Electronic_Energy_ev -40576.64631

PM7_Dipole_Debye 7.74212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 400.7

PM7_COSMO_Volue_cubic_ang 516.9

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 3.119929997657805

OPENEYE_Name ~{N}-benzyl-~{N}-but-3-ynyl-4-(phenylsulfamoyl)benzamide

SMILES C#CCCN(C(=O)c1ccc(cc1)S(=O)(=O)Nc2ccccc2)Cc3ccccc3

Canonical_SMILES C#CCCN(C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1)Cc1ccccc1

InChI 1/C24H22N2O3S/c1-2-3-18-26(19-20-10-6-4-7-11-20)24(27)21-14-16-23(17-15-21)30(28,29)25-22-12-8-5-9-13-22/h1,4-17,25H,3,18-19H2

InChI_3D 1S/C24H22N2O3S/c1-2-3-18-26(19-20-10-6-4-7-11-20)24(27)21-14-16-23(17-15-21)30(28,29)25-22-12-8-5-9-13-22/h1,4-17,25H,3,18-19H2

AuxInfo 1/0/N:1,2,22,3,4,5,6,7,8,11,12,13,14,9,10,15,16,24,23,18,17,19,20,21,25,26,27,28,29,30/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(28,29)/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;;;s5;d6;s7;d8;d9;s10;s9d10;d11s12;d13s14;s15d16;s17;s2;s18;s22;s19;s21s23s24;d21;;;s20s25d28d29;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s22;s22;s23;s23;s24;s24;s25;/rC:-3.4641,6.7604,0;-2.5981,6.2604,0;;5.8547,-1.3802,0;-.8675,.4975,0;.8675,.4975,0;4.9872,-.8827,0;6.7222,-.8827,0;3.2462,4.8879,0;2.3787,3.3854,0;-.8675,1.5027,0;.8675,1.5027,0;4.9872,.1225,0;6.7222,.1225,0;4.1167,4.3853,0;3.2492,2.8828,0;2.3816,4.3854,0;0,2.0104,0;5.8547,.6302,0;4.1226,3.3802,0;.866,5.2604,0;-1.7321,5.7604,0;0,3.7604,0;-.866,5.2604,0;5.8547,2.3802,0;0,4.7604,0;.866,6.2604,0;5.4887,3.7462,0;4.4887,2.0142,0;4.9887,2.8802,0;-3.8971,7.0104,0;0,-.5,0;5.8547,-1.8802,0;-1.3001,.2469,0;1.3001,.2469,0;4.5545,-1.1333,0;7.1548,-1.1333,0;3.2454,5.3879,0;1.9453,3.136,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5534,.3712,0;7.1559,.3712,0;4.549,4.6366,0;3.2477,2.3828,0;-1.4821,6.1934,0;-1.9821,5.3274,0;-.5,3.7604,0;.5,3.7604,0;-.616,5.6934,0;-1.116,4.8274,0;6.2877,2.6302,0;

Duplicates CHEMBL5190928

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190928.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190928.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190928.sdf

Formula	C₂₄H₂₂N₂O₃S
MW	418.51
InChIKey	JGXUYZADSXMCRA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	5.3069
PSA	74.86
MR	118.523
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.55856
PM7_Total_Energy_ev	-4677.65868
PM7_Electronic_Energy_ev	-40576.64631
PM7_Dipole_Debye	7.74212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	400.7
PM7_COSMO_Volue_cubic_ang	516.9
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	3.119929997657805
OPENEYE_Name	~{N}-benzyl-~{N}-but-3-ynyl-4-(phenylsulfamoyl)benzamide
SMILES	C#CCCN(C(=O)c1ccc(cc1)S(=O)(=O)Nc2ccccc2)Cc3ccccc3
Canonical_SMILES	C#CCCN(C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1)Cc1ccccc1
InChI	1/C24H22N2O3S/c1-2-3-18-26(19-20-10-6-4-7-11-20)24(27)21-14-16-23(17-15-21)30(28,29)25-22-12-8-5-9-13-22/h1,4-17,25H,3,18-19H2
InChI_3D	1S/C24H22N2O3S/c1-2-3-18-26(19-20-10-6-4-7-11-20)24(27)21-14-16-23(17-15-21)30(28,29)25-22-12-8-5-9-13-22/h1,4-17,25H,3,18-19H2
AuxInfo	1/0/N:1,2,22,3,4,5,6,7,8,11,12,13,14,9,10,15,16,24,23,18,17,19,20,21,25,26,27,28,29,30/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(28,29)/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;;;s5;d6;s7;d8;d9;s10;s9d10;d11s12;d13s14;s15d16;s17;s2;s18;s22;s19;s21s23s24;d21;;;s20s25d28d29;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s22;s22;s23;s23;s24;s24;s25;/rC:-3.4641,6.7604,0;-2.5981,6.2604,0;;5.8547,-1.3802,0;-.8675,.4975,0;.8675,.4975,0;4.9872,-.8827,0;6.7222,-.8827,0;3.2462,4.8879,0;2.3787,3.3854,0;-.8675,1.5027,0;.8675,1.5027,0;4.9872,.1225,0;6.7222,.1225,0;4.1167,4.3853,0;3.2492,2.8828,0;2.3816,4.3854,0;0,2.0104,0;5.8547,.6302,0;4.1226,3.3802,0;.866,5.2604,0;-1.7321,5.7604,0;0,3.7604,0;-.866,5.2604,0;5.8547,2.3802,0;0,4.7604,0;.866,6.2604,0;5.4887,3.7462,0;4.4887,2.0142,0;4.9887,2.8802,0;-3.8971,7.0104,0;0,-.5,0;5.8547,-1.8802,0;-1.3001,.2469,0;1.3001,.2469,0;4.5545,-1.1333,0;7.1548,-1.1333,0;3.2454,5.3879,0;1.9453,3.136,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5534,.3712,0;7.1559,.3712,0;4.549,4.6366,0;3.2477,2.3828,0;-1.4821,6.1934,0;-1.9821,5.3274,0;-.5,3.7604,0;.5,3.7604,0;-.616,5.6934,0;-1.116,4.8274,0;6.2877,2.6302,0;
Duplicates	CHEMBL5190928
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190928.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190928.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190928.sdf