CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193897 (2536450)

Formula C₃₀H₃₁ClN₂O₄S₂

MW 583.16

InChIKey CKHJLQWMZRCXKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.63

logP 7.6417

PSA 103.54

MR 162.025

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.07443

PM7_Total_Energy_ev -6276.05452

PM7_Electronic_Energy_ev -62983.54158

PM7_Dipole_Debye 5.0295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 549.45

PM7_COSMO_Volue_cubic_ang 691.11

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 3.0164461248241463

OPENEYE_Name ~{N}-[2-[4-(azetidin-1-ylsulfonyl)phenyl]ethyl]-~{N}-[(5-chloro-2-propoxy-phenyl)methyl]benzothiophene-3-carboxamide

SMILES c1ccc2c(c1)c(cs2)C(=O)N(Cc3cc(ccc3OCCC)Cl)CCc4ccc(cc4)S(=O)(=O)N5CCC5

Canonical_SMILES CCCOc1ccc(cc1CN(C(=O)c1csc2c1cccc2)CCc1ccc(cc1)S(=O)(=O)N1CCC1)Cl

InChI 1/C30H31ClN2O4S2/c1-2-18-37-28-13-10-24(31)19-23(28)20-32(30(34)27-21-38-29-7-4-3-6-26(27)29)17-14-22-8-11-25(12-9-22)39(35,36)33-15-5-16-33/h3-4,6-13,19,21H,2,5,14-18,20H2,1H3

InChI_3D 1S/C30H31ClN2O4S2/c1-2-18-37-28-13-10-24(31)19-23(28)20-32(30(34)27-21-38-29-7-4-3-6-26(27)29)17-14-22-8-11-25(12-9-22)39(35,36)33-15-5-16-33/h3-4,6-13,19,21H,2,5,14-18,20H2,1H3

AuxInfo 1/0/N:25,28,1,2,22,3,7,4,5,10,8,9,6,26,23,24,29,30,11,27,12,15,16,20,19,13,14,17,18,21,39,32,31,33,34,35,36,37,38/E:(8,9)(11,12)(15,16)(35,36)/CRV:39.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;s5;d6;;;d3;d12s13;s4d5;s11;s6d16;d7s13;s8d9;s10d11;s14;;s22;s22;;s15;s16;s25;s26;s28;s23s24;s21s27s29;d21;;;s17s30;s12s18;s19s31d34d35;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:4.3296,9.8336,0;3.3249,9.7861,0;4.8678,8.99,0;4.1119,2.8496,0;2.8914,4.0826,0;9.1353,4.1642,0;2.8584,8.8951,0;3.3975,2.1424,0;2.177,3.3755,0;9.8507,4.8703,0;8.6319,6.1052,0;3.9829,6.5277,0;4.4127,8.0996,0;4.7688,7.1575,0;3.8552,3.8161,0;7.9165,5.3991,0;8.1718,4.4322,0;3.4068,8.052,0;2.4264,2.4018,0;9.6027,5.8444,0;5.7334,6.8938,0;;.0051,.9999,0;.9999,-.0051,0;8.2175,.8269,0;4.5659,4.5196,0;6.9519,5.6628,0;7.9651,1.7945,0;5.2766,5.2231,0;7.7126,2.7621,0;1.005,.9948,0;5.9873,5.9266,0;6.4441,7.5973,0;2.4192,.9876,0;1.0122,2.409,0;7.4601,3.7297,0;3.1413,7.0806,0;1.7157,1.6983,0;10.3144,6.5469,0;4.5595,10.2776,0;3.056,10.2076,0;5.3672,9.0139,0;4.5944,2.7184,0;2.7651,4.5664,0;9.2608,3.6802,0;2.359,8.8715,0;3.5259,1.6592,0;1.695,3.5088,0;10.3324,4.7363,0;8.5043,6.5886,0;4.0065,6.0283,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;7.7337,.7007,0;8.7013,.9532,0;8.3438,.3431,0;4.2142,4.8749,0;4.9177,4.1642,0;7.0838,6.1451,0;6.82,5.1805,0;8.4489,1.9208,0;7.4813,1.6683,0;4.9249,5.5784,0;5.6284,4.8677,0;7.2288,2.6359,0;8.1964,2.8884,0;

Duplicates CHEMBL5193897

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193897.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193897.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193897.sdf

Formula	C₃₀H₃₁ClN₂O₄S₂
MW	583.16
InChIKey	CKHJLQWMZRCXKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.63
logP	7.6417
PSA	103.54
MR	162.025
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.07443
PM7_Total_Energy_ev	-6276.05452
PM7_Electronic_Energy_ev	-62983.54158
PM7_Dipole_Debye	5.0295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	549.45
PM7_COSMO_Volue_cubic_ang	691.11
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	3.0164461248241463
OPENEYE_Name	~{N}-[2-[4-(azetidin-1-ylsulfonyl)phenyl]ethyl]-~{N}-[(5-chloro-2-propoxy-phenyl)methyl]benzothiophene-3-carboxamide
SMILES	c1ccc2c(c1)c(cs2)C(=O)N(Cc3cc(ccc3OCCC)Cl)CCc4ccc(cc4)S(=O)(=O)N5CCC5
Canonical_SMILES	CCCOc1ccc(cc1CN(C(=O)c1csc2c1cccc2)CCc1ccc(cc1)S(=O)(=O)N1CCC1)Cl
InChI	1/C30H31ClN2O4S2/c1-2-18-37-28-13-10-24(31)19-23(28)20-32(30(34)27-21-38-29-7-4-3-6-26(27)29)17-14-22-8-11-25(12-9-22)39(35,36)33-15-5-16-33/h3-4,6-13,19,21H,2,5,14-18,20H2,1H3
InChI_3D	1S/C30H31ClN2O4S2/c1-2-18-37-28-13-10-24(31)19-23(28)20-32(30(34)27-21-38-29-7-4-3-6-26(27)29)17-14-22-8-11-25(12-9-22)39(35,36)33-15-5-16-33/h3-4,6-13,19,21H,2,5,14-18,20H2,1H3
AuxInfo	1/0/N:25,28,1,2,22,3,7,4,5,10,8,9,6,26,23,24,29,30,11,27,12,15,16,20,19,13,14,17,18,21,39,32,31,33,34,35,36,37,38/E:(8,9)(11,12)(15,16)(35,36)/CRV:39.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;s5;d6;;;d3;d12s13;s4d5;s11;s6d16;d7s13;s8d9;s10d11;s14;;s22;s22;;s15;s16;s25;s26;s28;s23s24;s21s27s29;d21;;;s17s30;s12s18;s19s31d34d35;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:4.3296,9.8336,0;3.3249,9.7861,0;4.8678,8.99,0;4.1119,2.8496,0;2.8914,4.0826,0;9.1353,4.1642,0;2.8584,8.8951,0;3.3975,2.1424,0;2.177,3.3755,0;9.8507,4.8703,0;8.6319,6.1052,0;3.9829,6.5277,0;4.4127,8.0996,0;4.7688,7.1575,0;3.8552,3.8161,0;7.9165,5.3991,0;8.1718,4.4322,0;3.4068,8.052,0;2.4264,2.4018,0;9.6027,5.8444,0;5.7334,6.8938,0;;.0051,.9999,0;.9999,-.0051,0;8.2175,.8269,0;4.5659,4.5196,0;6.9519,5.6628,0;7.9651,1.7945,0;5.2766,5.2231,0;7.7126,2.7621,0;1.005,.9948,0;5.9873,5.9266,0;6.4441,7.5973,0;2.4192,.9876,0;1.0122,2.409,0;7.4601,3.7297,0;3.1413,7.0806,0;1.7157,1.6983,0;10.3144,6.5469,0;4.5595,10.2776,0;3.056,10.2076,0;5.3672,9.0139,0;4.5944,2.7184,0;2.7651,4.5664,0;9.2608,3.6802,0;2.359,8.8715,0;3.5259,1.6592,0;1.695,3.5088,0;10.3324,4.7363,0;8.5043,6.5886,0;4.0065,6.0283,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;7.7337,.7007,0;8.7013,.9532,0;8.3438,.3431,0;4.2142,4.8749,0;4.9177,4.1642,0;7.0838,6.1451,0;6.82,5.1805,0;8.4489,1.9208,0;7.4813,1.6683,0;4.9249,5.5784,0;5.6284,4.8677,0;7.2288,2.6359,0;8.1964,2.8884,0;
Duplicates	CHEMBL5193897
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193897.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193897.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193897.sdf