CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195813_p7 (2538546)

Formula C₂₉H₃₁N₄O₄S

MW 531.65

InChIKey WFUIYQSMVAMEPN-HOIPDINLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.78

logP 4.8495

PSA 101.3

MR 157.93

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.50172

PM7_Total_Energy_ev -6075.63762

PM7_Electronic_Energy_ev -59265.70933

PM7_Dipole_Debye 12.02077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.923

PM7_LUMO_Energy_ev -4.242

PM7_COSMO_Area_square_ang 494.37

PM7_COSMO_Volue_cubic_ang 646.43

PM7_Electron_Affinity_ev 4.242

PM7_Ionization_Energy_ev 10.923

PM7_Energy_Gap_ev 6.681

PM7_Global_Hardness_ev 3.3405

PM7_Global_Softness_ev 0.299356383774884

PM7_Chemical_Potential_ev -7.5825

PM7_Electronigativity_ev 7.5825

PM7_Back_Donation_Energy_ev -0.835125

PM7_Electrophilicity_ev 8.605643803322856

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

SMILES c1ccc2c(c1)c(=O)cc(n2C)C(=O)N3CC[NH+](CC3)Cc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(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/p+1/fC29H31N4O4S/h32H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:38.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:;0,1.0089,0;.8707,-.4993,0;7.875,-3.0011,0;9.5097,-2.4195,0;6.848,-7.8966,0;8.169,-9.0215,0;.8707,1.5185,0;8.212,-3.9481,0;9.8466,-3.3666,0;7.4998,-7.1313,0;8.8207,-8.2561,0;1.7371,0,0;7.186,-8.8378,0;8.5256,-2.2416,0;1.7414,1.0089,0;9.1995,-4.1357,0;8.4894,-7.3072,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;5.005,1.8683,0;5.8602,.3637,0;6.7356,1.8615,0;6.728,-.1435,0;7.6034,1.3543,0;6.5376,-9.5992,0;2.6154,2.5125,0;8.1904,-1.2994,0;2.6125,1.5125,0;5.8683,1.3637,0;7.6038,.3493,0;9.7861,-5.7845,0;2.5983,-1.5053,0;5.0103,2.8683,0;9.8991,-7.1941,0;8.3764,-5.8975,0;9.1377,-6.5458,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;7.3834,-2.91,0;9.8333,-2.0384,0;6.3562,-7.8069,0;8.3359,-9.4928,0;.8707,2.0185,0;7.8867,-4.3279,0;10.3386,-3.4555,0;7.3308,-6.6607,0;9.3122,-8.348,0;3.9121,-.2597,0;5.3685,.4541,0;5.6863,-.105,0;7.0587,2.2431,0;6.4156,2.2456,0;6.4038,-.5241,0;7.0458,-.5294,0;8.0957,1.2667,0;7.776,1.8235,0;6.9183,-9.9233,0;6.157,-9.275,0;6.2135,-9.9798,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;7.7193,-1.467,0;8.6615,-1.1318,0;10.2778,-5.8749,0;8.0965,.4345,0;

Duplicates CHEMBL5195813_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195813_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195813_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195813_p7.sdf

Formula	C₂₉H₃₁N₄O₄S
MW	531.65
InChIKey	WFUIYQSMVAMEPN-HOIPDINLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.78
logP	4.8495
PSA	101.3
MR	157.93
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.50172
PM7_Total_Energy_ev	-6075.63762
PM7_Electronic_Energy_ev	-59265.70933
PM7_Dipole_Debye	12.02077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.923
PM7_LUMO_Energy_ev	-4.242
PM7_COSMO_Area_square_ang	494.37
PM7_COSMO_Volue_cubic_ang	646.43
PM7_Electron_Affinity_ev	4.242
PM7_Ionization_Energy_ev	10.923
PM7_Energy_Gap_ev	6.681
PM7_Global_Hardness_ev	3.3405
PM7_Global_Softness_ev	0.299356383774884
PM7_Chemical_Potential_ev	-7.5825
PM7_Electronigativity_ev	7.5825
PM7_Back_Donation_Energy_ev	-0.835125
PM7_Electrophilicity_ev	8.605643803322856
OPENEYE_Name	4-methyl-~{N}-[4-[[4-(1-methyl-4-oxo-quinoline-2-carbonyl)piperazin-1-ium-1-yl]methyl]phenyl]benzenesulfonamide
SMILES	c1ccc2c(c1)c(=O)cc(n2C)C(=O)N3CC[NH+](CC3)Cc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(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/p+1/fC29H31N4O4S/h32H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:38.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:;0,1.0089,0;.8707,-.4993,0;7.875,-3.0011,0;9.5097,-2.4195,0;6.848,-7.8966,0;8.169,-9.0215,0;.8707,1.5185,0;8.212,-3.9481,0;9.8466,-3.3666,0;7.4998,-7.1313,0;8.8207,-8.2561,0;1.7371,0,0;7.186,-8.8378,0;8.5256,-2.2416,0;1.7414,1.0089,0;9.1995,-4.1357,0;8.4894,-7.3072,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;5.005,1.8683,0;5.8602,.3637,0;6.7356,1.8615,0;6.728,-.1435,0;7.6034,1.3543,0;6.5376,-9.5992,0;2.6154,2.5125,0;8.1904,-1.2994,0;2.6125,1.5125,0;5.8683,1.3637,0;7.6038,.3493,0;9.7861,-5.7845,0;2.5983,-1.5053,0;5.0103,2.8683,0;9.8991,-7.1941,0;8.3764,-5.8975,0;9.1377,-6.5458,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;7.3834,-2.91,0;9.8333,-2.0384,0;6.3562,-7.8069,0;8.3359,-9.4928,0;.8707,2.0185,0;7.8867,-4.3279,0;10.3386,-3.4555,0;7.3308,-6.6607,0;9.3122,-8.348,0;3.9121,-.2597,0;5.3685,.4541,0;5.6863,-.105,0;7.0587,2.2431,0;6.4156,2.2456,0;6.4038,-.5241,0;7.0458,-.5294,0;8.0957,1.2667,0;7.776,1.8235,0;6.9183,-9.9233,0;6.157,-9.275,0;6.2135,-9.9798,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;7.7193,-1.467,0;8.6615,-1.1318,0;10.2778,-5.8749,0;8.0965,.4345,0;
Duplicates	CHEMBL5195813_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195813_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195813_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195813_p7.sdf