CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195813_p0 (2538545)

Formula C₂₉H₃₀N₄O₄S

MW 530.64

InChIKey WFUIYQSMVAMEPN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.78

logP 4.6353

PSA 100.1

MR 156.967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.21117

PM7_Total_Energy_ev -6068.65977

PM7_Electronic_Energy_ev -58425.56006

PM7_Dipole_Debye 10.33347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 496.61

PM7_COSMO_Volue_cubic_ang 639.33

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 2.777575252899087

OPENEYE_Name 4-methyl-~{N}-[4-[[4-(1-methyl-4-oxo-quinoline-2-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide

SMILES c1ccc2c(c1)c(=O)cc(n2C)C(=O)N3CCN(CC3)Cc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1cc(=O)c2c(n1C)cccc2

InChI 1/C29H30N4O4S/c1-21-7-13-24(14-8-21)38(36,37)30-23-11-9-22(10-12-23)20-32-15-17-33(18-16-32)29(35)27-19-28(34)25-5-3-4-6-26(25)31(27)2/h3-14,19,30H,15-18,20H2,1-2H3

InChI_3D 1S/C29H30N4O4S/c1-21-7-13-24(14-8-21)38(36,37)30-23-11-9-22(10-12-23)20-32-15-17-33(18-16-32)29(35)27-19-28(34)25-5-3-4-6-26(25)31(27)2/h3-14,19,30H,15-18,20H2,1-2H3

AuxInfo 1/0/N:27,28,1,2,3,8,6,7,4,5,9,10,11,12,25,26,23,24,19,29,14,15,17,18,13,16,21,20,22,33,30,32,31,34,35,36,37,38/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(36,37)/CRV:38.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;d3;s6d7;s4d5;d8s13;s9d10;s11d12;;s13s19;d19;s21;;;s23;s24;s14;;s15;s16s21s28;s22s23s24;s25s26s29;s17;d20;d22;;;s18s33d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s33;/rC:;0,1.0089,0;.8707,-.4993,0;8.6708,-2.0314,0;9.5463,-.5335,0;12.7743,-6.4465,0;11.0393,-6.4372,0;.8707,1.5185,0;9.5386,-2.5387,0;10.4141,-1.0408,0;12.7797,-5.4413,0;11.0447,-5.432,0;1.7371,0,0;11.9042,-6.9393,0;8.679,-1.0314,0;1.7414,1.0089,0;10.4147,-2.0459,0;11.9149,-4.9289,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;6.0841,1.4899,0;5.2087,-.0078,0;6.9519,.9827,0;6.0765,-.515,0;11.8988,-7.9393,0;2.6154,2.5125,0;7.8157,-.5268,0;2.6125,1.5125,0;5.2168,.9922,0;6.9523,-.0222,0;11.9255,-2.929,0;2.5983,-1.5053,0;4.3588,2.4968,0;12.9202,-3.9343,0;10.9202,-3.9236,0;11.9202,-3.929,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;8.2361,-2.2785,0;9.5482,-.0335,0;13.2056,-6.6994,0;10.6053,-6.6855,0;.8707,2.0185,0;9.5345,-3.0387,0;10.8477,-.7918,0;13.2147,-5.1949,0;10.6123,-5.181,0;3.9121,-.2597,0;5.7641,1.8741,0;6.4072,1.8715,0;5.0348,-.4766,0;4.717,.0826,0;7.1245,1.452,0;7.4442,.8952,0;6.3943,-.9009,0;5.7523,-.8957,0;12.3988,-7.942,0;11.3988,-7.9366,0;11.8962,-8.4393,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;7.5634,-.9585,0;8.068,-.0951,0;12.3599,-2.6813,0;

Duplicates CHEMBL5195813_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195813_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195813_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195813_p0.sdf

Formula	C₂₉H₃₀N₄O₄S
MW	530.64
InChIKey	WFUIYQSMVAMEPN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.78
logP	4.6353
PSA	100.1
MR	156.967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.21117
PM7_Total_Energy_ev	-6068.65977
PM7_Electronic_Energy_ev	-58425.56006
PM7_Dipole_Debye	10.33347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	496.61
PM7_COSMO_Volue_cubic_ang	639.33
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	2.777575252899087
OPENEYE_Name	4-methyl-~{N}-[4-[[4-(1-methyl-4-oxo-quinoline-2-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide
SMILES	c1ccc2c(c1)c(=O)cc(n2C)C(=O)N3CCN(CC3)Cc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1cc(=O)c2c(n1C)cccc2
InChI	1/C29H30N4O4S/c1-21-7-13-24(14-8-21)38(36,37)30-23-11-9-22(10-12-23)20-32-15-17-33(18-16-32)29(35)27-19-28(34)25-5-3-4-6-26(25)31(27)2/h3-14,19,30H,15-18,20H2,1-2H3
InChI_3D	1S/C29H30N4O4S/c1-21-7-13-24(14-8-21)38(36,37)30-23-11-9-22(10-12-23)20-32-15-17-33(18-16-32)29(35)27-19-28(34)25-5-3-4-6-26(25)31(27)2/h3-14,19,30H,15-18,20H2,1-2H3
AuxInfo	1/0/N:27,28,1,2,3,8,6,7,4,5,9,10,11,12,25,26,23,24,19,29,14,15,17,18,13,16,21,20,22,33,30,32,31,34,35,36,37,38/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(36,37)/CRV:38.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;d3;s6d7;s4d5;d8s13;s9d10;s11d12;;s13s19;d19;s21;;;s23;s24;s14;;s15;s16s21s28;s22s23s24;s25s26s29;s17;d20;d22;;;s18s33d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s33;/rC:;0,1.0089,0;.8707,-.4993,0;8.6708,-2.0314,0;9.5463,-.5335,0;12.7743,-6.4465,0;11.0393,-6.4372,0;.8707,1.5185,0;9.5386,-2.5387,0;10.4141,-1.0408,0;12.7797,-5.4413,0;11.0447,-5.432,0;1.7371,0,0;11.9042,-6.9393,0;8.679,-1.0314,0;1.7414,1.0089,0;10.4147,-2.0459,0;11.9149,-4.9289,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;6.0841,1.4899,0;5.2087,-.0078,0;6.9519,.9827,0;6.0765,-.515,0;11.8988,-7.9393,0;2.6154,2.5125,0;7.8157,-.5268,0;2.6125,1.5125,0;5.2168,.9922,0;6.9523,-.0222,0;11.9255,-2.929,0;2.5983,-1.5053,0;4.3588,2.4968,0;12.9202,-3.9343,0;10.9202,-3.9236,0;11.9202,-3.929,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;8.2361,-2.2785,0;9.5482,-.0335,0;13.2056,-6.6994,0;10.6053,-6.6855,0;.8707,2.0185,0;9.5345,-3.0387,0;10.8477,-.7918,0;13.2147,-5.1949,0;10.6123,-5.181,0;3.9121,-.2597,0;5.7641,1.8741,0;6.4072,1.8715,0;5.0348,-.4766,0;4.717,.0826,0;7.1245,1.452,0;7.4442,.8952,0;6.3943,-.9009,0;5.7523,-.8957,0;12.3988,-7.942,0;11.3988,-7.9366,0;11.8962,-8.4393,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;7.5634,-.9585,0;8.068,-.0951,0;12.3599,-2.6813,0;
Duplicates	CHEMBL5195813_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195813_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195813_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195813_p0.sdf