CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185341 (2527121)

Formula C₃₀H₃₅N₃O₄S₂

MW 565.74

InChIKey KNCHLPMJSHBPHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.79

logP 9.5142

PSA 121.99

MR 159.71

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.0777

PM7_Total_Energy_ev -6250.29933

PM7_Electronic_Energy_ev -67366.8269

PM7_Dipole_Debye 11.56065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -1.369

PM7_COSMO_Area_square_ang 499.27

PM7_COSMO_Volue_cubic_ang 680.69

PM7_Electron_Affinity_ev 1.369

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -5.144

PM7_Electronigativity_ev 5.144

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 3.504733245033113

OPENEYE_Name ~{N}-[3-[(2,4,6-triisopropylphenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide

SMILES c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C

Canonical_SMILES CC(c1cc(cc(c1S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2)C(C)C)C(C)C)C

InChI 1/C30H35N3O4S2/c1-19(2)23-16-26(20(3)4)30(27(17-23)21(5)6)39(36,37)33-25-13-8-12-24(18-25)32-38(34,35)28-14-7-10-22-11-9-15-31-29(22)28/h7-21,32-33H,1-6H3

InChI_3D 1S/C30H35N3O4S2/c1-19(2)23-16-26(20(3)4)30(27(17-23)21(5)6)39(36,37)33-25-13-8-12-24(18-25)32-38(34,35)28-14-7-10-22-11-9-15-31-29(22)28/h7-21,32-33H,1-6H3

AuxInfo 1/0/N:22,23,24,25,26,27,1,2,3,4,5,6,7,8,12,9,10,11,28,29,30,13,14,18,19,15,16,20,17,21,31,32,33,34,35,36,37,38,39/E:(1,2)(3,4,5,6)(16,17)(20,21)(26,27)(34,35)(36,37)/CRV:38.6,39.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;s1;;;;s3;s4s5;d9s10;s9;d10;d13;s6d11;d7s11;d8s17;d15s16;;;;;;;s14s22s23;s15s24s25;s16s26s27;d12s17;s18;s19;;;;;s20s32d34d35;s21s33d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s32;s33;/rC:;3.4717,4.016,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;2.6035,3.5197,0;3.4732,5.0212,0;0,1.0089,0;5.2211,9.7841,0;6.0864,8.2803,0;1.7382,5.0237,0;3.4848,1.0014,0;1.7371,0,0;6.085,9.2803,0;4.3498,9.2827,0;5.2152,7.7789,0;1.7414,1.0089,0;1.7367,4.0185,0;2.6064,5.5301,0;.8707,1.5185,0;4.3425,8.2776,0;7.103,11.0198,0;8.4685,10.6518,0;3.9898,10.6504,0;2.6222,10.2904,0;6.2178,6.0304,0;5.2193,5.0289,0;7.6018,10.1531,0;3.486,9.7865,0;5.2178,6.0289,0;2.6125,1.5125,0;.8707,3.5185,0;2.609,7.2801,0;-.1293,2.5185,0;1.8707,2.5185,0;3.9745,6.9121,0;2.977,8.6456,0;.8707,2.5185,0;3.4757,7.7789,0;-.4326,-.2506,0;3.904,3.7647,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;2.6028,3.0197,0;3.9073,5.2693,0;-.4338,1.2576,0;5.2226,10.2841,0;6.5194,8.0303,0;1.3048,5.273,0;3.9191,1.2491,0;7.5364,11.2692,0;6.6697,10.7705,0;6.8537,11.4532,0;8.7179,10.2185,0;8.2192,11.0852,0;8.9019,10.9012,0;4.4217,10.3985,0;3.5579,10.9023,0;4.2417,11.0823,0;2.3703,9.8584,0;2.8741,10.7223,0;2.1903,10.5423,0;6.2185,5.5304,0;6.217,6.5304,0;6.7178,6.0312,0;4.7193,5.0282,0;5.7193,5.0297,0;5.22,4.5289,0;7.8512,9.7197,0;3.2341,9.3546,0;4.7178,6.0282,0;.4377,3.7685,0;2.1763,7.5308,0;

Duplicates CHEMBL5185341

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185341.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185341.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185341.sdf

Formula	C₃₀H₃₅N₃O₄S₂
MW	565.74
InChIKey	KNCHLPMJSHBPHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.79
logP	9.5142
PSA	121.99
MR	159.71
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.0777
PM7_Total_Energy_ev	-6250.29933
PM7_Electronic_Energy_ev	-67366.8269
PM7_Dipole_Debye	11.56065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-1.369
PM7_COSMO_Area_square_ang	499.27
PM7_COSMO_Volue_cubic_ang	680.69
PM7_Electron_Affinity_ev	1.369
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-5.144
PM7_Electronigativity_ev	5.144
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	3.504733245033113
OPENEYE_Name	~{N}-[3-[(2,4,6-triisopropylphenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide
SMILES	c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C
Canonical_SMILES	CC(c1cc(cc(c1S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2)C(C)C)C(C)C)C
InChI	1/C30H35N3O4S2/c1-19(2)23-16-26(20(3)4)30(27(17-23)21(5)6)39(36,37)33-25-13-8-12-24(18-25)32-38(34,35)28-14-7-10-22-11-9-15-31-29(22)28/h7-21,32-33H,1-6H3
InChI_3D	1S/C30H35N3O4S2/c1-19(2)23-16-26(20(3)4)30(27(17-23)21(5)6)39(36,37)33-25-13-8-12-24(18-25)32-38(34,35)28-14-7-10-22-11-9-15-31-29(22)28/h7-21,32-33H,1-6H3
AuxInfo	1/0/N:22,23,24,25,26,27,1,2,3,4,5,6,7,8,12,9,10,11,28,29,30,13,14,18,19,15,16,20,17,21,31,32,33,34,35,36,37,38,39/E:(1,2)(3,4,5,6)(16,17)(20,21)(26,27)(34,35)(36,37)/CRV:38.6,39.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;s1;;;;s3;s4s5;d9s10;s9;d10;d13;s6d11;d7s11;d8s17;d15s16;;;;;;;s14s22s23;s15s24s25;s16s26s27;d12s17;s18;s19;;;;;s20s32d34d35;s21s33d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s32;s33;/rC:;3.4717,4.016,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;2.6035,3.5197,0;3.4732,5.0212,0;0,1.0089,0;5.2211,9.7841,0;6.0864,8.2803,0;1.7382,5.0237,0;3.4848,1.0014,0;1.7371,0,0;6.085,9.2803,0;4.3498,9.2827,0;5.2152,7.7789,0;1.7414,1.0089,0;1.7367,4.0185,0;2.6064,5.5301,0;.8707,1.5185,0;4.3425,8.2776,0;7.103,11.0198,0;8.4685,10.6518,0;3.9898,10.6504,0;2.6222,10.2904,0;6.2178,6.0304,0;5.2193,5.0289,0;7.6018,10.1531,0;3.486,9.7865,0;5.2178,6.0289,0;2.6125,1.5125,0;.8707,3.5185,0;2.609,7.2801,0;-.1293,2.5185,0;1.8707,2.5185,0;3.9745,6.9121,0;2.977,8.6456,0;.8707,2.5185,0;3.4757,7.7789,0;-.4326,-.2506,0;3.904,3.7647,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;2.6028,3.0197,0;3.9073,5.2693,0;-.4338,1.2576,0;5.2226,10.2841,0;6.5194,8.0303,0;1.3048,5.273,0;3.9191,1.2491,0;7.5364,11.2692,0;6.6697,10.7705,0;6.8537,11.4532,0;8.7179,10.2185,0;8.2192,11.0852,0;8.9019,10.9012,0;4.4217,10.3985,0;3.5579,10.9023,0;4.2417,11.0823,0;2.3703,9.8584,0;2.8741,10.7223,0;2.1903,10.5423,0;6.2185,5.5304,0;6.217,6.5304,0;6.7178,6.0312,0;4.7193,5.0282,0;5.7193,5.0297,0;5.22,4.5289,0;7.8512,9.7197,0;3.2341,9.3546,0;4.7178,6.0282,0;.4377,3.7685,0;2.1763,7.5308,0;
Duplicates	CHEMBL5185341
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185341.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185341.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185341.sdf