CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196772 (2539598)

Formula C₃₅H₄₃ClN₄O₄S₂

MW 683.32

InChIKey QFOSCCFKIGQSEZ-WUPVYKDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 18

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.1

logP 9.7132

PSA 145.09

MR 187.325

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.59544

PM7_Total_Energy_ev -7423.63056

PM7_Electronic_Energy_ev -91501.92227

PM7_Dipole_Debye 8.0137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 561.98

PM7_COSMO_Volue_cubic_ang 837.67

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 2.747304448352221

OPENEYE_Name 2-[[(1~{R})-1-[4-[5-chloro-2-(hexylcarbamoyl)phenyl]phenyl]ethyl]-(cyclopropylmethyl)amino]-5-cyclopropyl-~{N}-cyclopropylsulfonyl-thiazole-4-carboxamide

SMILES c1cc(ccc1c2cc(ccc2C(=O)NCCCCCC)Cl)C(C)N(c3nc(c(s3)C4CC4)C(=O)NS(=O)(=O)C5CC5)CC6CC6

Canonical_SMILES CCCCCCNC(=O)c1ccc(cc1c1ccc(cc1)[C@H](N(c1nc(c(s1)C1CC1)C(=O)NS(=O)(=O)C1CC1)CC1CC1)C)Cl

InChI 1/C35H43ClN4O4S2/c1-3-4-5-6-19-37-33(41)29-18-15-27(36)20-30(29)25-11-9-24(10-12-25)22(2)40(21-23-7-8-23)35-38-31(32(45-35)26-13-14-26)34(42)39-46(43,44)28-16-17-28/h9-12,15,18,20,22-23,26,28H,3-8,13-14,16-17,19,21H2,1-2H3,(H,37,41)(H,39,42)/f/h37,39H

InChI_3D 1S/C35H43ClN4O4S2/c1-3-4-5-6-19-37-33(41)29-18-15-27(36)20-30(29)25-11-9-24(10-12-25)22(2)40(21-23-7-8-23)35-38-31(32(45-35)26-13-14-26)34(42)39-46(43,44)28-16-17-28/h9-12,15,18,20,22-23,26,28H,3-8,13-14,16-17,19,21H2,1-2H3,(H,37,41)(H,39,42)/t22-/m1/s1

AuxInfo 1/1/N:27,28,30,31,32,33,20,21,4,5,1,2,18,19,6,22,23,3,34,7,29,35,25,11,8,24,12,26,10,9,13,14,16,17,15,46,37,36,38,39,40,41,42,43,44,45/E:(7,8)(9,10)(11,12)(13,14)(16,17)(43,44)/F:m/E:m/CRV:46.6/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;s13;;s18;;s20;;s22;s14s18s19;s20s21;s22s23;;;s25;s27;s30;s31;s32;s33;s11s28;s13d15;s16s34;s17;s15s29s35;d16;d17;;;s14s15;s26s38d42d43;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s37;s38;/rC:4.7183,5.4775,0;3.0217,5.8405,0;3.647,8.7734,0;4.508,4.4946,0;2.8114,4.8576,0;4.6029,9.0842,0;5.1393,7.4341,0;3.9741,6.1455,0;4.1833,7.1234,0;3.442,7.7946,0;3.5535,4.1796,0;5.3539,8.4161,0;;-.3065,.9519,0;1.3131,.9519,0;1.7777,7.2536,0;-.5889,-.8082,0;-1.1193,2.2528,0;-2.0465,1.8782,0;4.4879,-1.2017,0;5.4873,-1.2383,0;-2.5081,-3.6472,0;-3.4786,-3.8881,0;-1.2577,1.2606,0;5.0194,-.3524,0;-3.2026,-2.925,0;2.2812,13.7917,0;2.2095,2.6776,0;3.7204,.8204,0;2.0734,12.8135,0;1.8656,11.8354,0;1.6579,10.8572,0;1.4501,9.879,0;1.2423,8.9008,0;3.1874,2.4683,0;1.0014,0,0;1.0345,7.9227,0;-1.5832,-.7024,0;2.9782,1.4905,0;1.5699,6.2755,0;-.1833,-1.7223,0;-1.3639,-2.0995,0;-2.9803,-.9218,0;.5007,1.5426,0;-2.1721,-1.5106,0;6.3049,8.7252,0;5.1938,5.6321,0;2.6511,6.1761,0;3.2749,9.1074,0;4.8801,4.1606,0;2.3352,4.7051,0;4.7054,9.5735,0;5.5099,7.0985,0;-1.2235,2.7419,0;-.6197,2.2707,0;-2.4183,1.5439,0;-2.3113,2.3023,0;4.3833,-1.6906,0;4.0245,-1.0139,0;5.9632,-1.0849,0;5.5558,-1.7335,0;-2.3054,-4.1042,0;-2.0931,-3.3683,0;-3.9759,-3.8358,0;-3.4441,-4.3869,0;-1.4926,.8192,0;5.414,-.0453,0;-3.6519,-2.7056,0;1.7921,13.8956,0;2.7703,13.6878,0;2.3851,14.2808,0;2.1049,2.1886,0;2.3141,3.1665,0;1.7206,2.7822,0;4.0555,1.1915,0;3.3854,.4492,0;2.5625,12.7096,0;1.5844,12.9174,0;2.3547,11.7315,0;1.3766,11.9393,0;2.1469,10.7533,0;1.1688,10.9611,0;1.9392,9.7751,0;.961,9.9829,0;1.7314,8.7969,0;.7532,9.0047,0;3.6763,2.3637,0;.559,7.7681,0;-1.786,-.2453,0;

Duplicates CHEMBL5196772

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196772.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196772.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196772.sdf

Formula	C₃₅H₄₃ClN₄O₄S₂
MW	683.32
InChIKey	QFOSCCFKIGQSEZ-WUPVYKDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	18
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.1
logP	9.7132
PSA	145.09
MR	187.325
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.59544
PM7_Total_Energy_ev	-7423.63056
PM7_Electronic_Energy_ev	-91501.92227
PM7_Dipole_Debye	8.0137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	561.98
PM7_COSMO_Volue_cubic_ang	837.67
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	2.747304448352221
OPENEYE_Name	2-[[(1~{R})-1-[4-[5-chloro-2-(hexylcarbamoyl)phenyl]phenyl]ethyl]-(cyclopropylmethyl)amino]-5-cyclopropyl-~{N}-cyclopropylsulfonyl-thiazole-4-carboxamide
SMILES	c1cc(ccc1c2cc(ccc2C(=O)NCCCCCC)Cl)C(C)N(c3nc(c(s3)C4CC4)C(=O)NS(=O)(=O)C5CC5)CC6CC6
Canonical_SMILES	CCCCCCNC(=O)c1ccc(cc1c1ccc(cc1)[C@H](N(c1nc(c(s1)C1CC1)C(=O)NS(=O)(=O)C1CC1)CC1CC1)C)Cl
InChI	1/C35H43ClN4O4S2/c1-3-4-5-6-19-37-33(41)29-18-15-27(36)20-30(29)25-11-9-24(10-12-25)22(2)40(21-23-7-8-23)35-38-31(32(45-35)26-13-14-26)34(42)39-46(43,44)28-16-17-28/h9-12,15,18,20,22-23,26,28H,3-8,13-14,16-17,19,21H2,1-2H3,(H,37,41)(H,39,42)/f/h37,39H
InChI_3D	1S/C35H43ClN4O4S2/c1-3-4-5-6-19-37-33(41)29-18-15-27(36)20-30(29)25-11-9-24(10-12-25)22(2)40(21-23-7-8-23)35-38-31(32(45-35)26-13-14-26)34(42)39-46(43,44)28-16-17-28/h9-12,15,18,20,22-23,26,28H,3-8,13-14,16-17,19,21H2,1-2H3,(H,37,41)(H,39,42)/t22-/m1/s1
AuxInfo	1/1/N:27,28,30,31,32,33,20,21,4,5,1,2,18,19,6,22,23,3,34,7,29,35,25,11,8,24,12,26,10,9,13,14,16,17,15,46,37,36,38,39,40,41,42,43,44,45/E:(7,8)(9,10)(11,12)(13,14)(16,17)(43,44)/F:m/E:m/CRV:46.6/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;s13;;s18;;s20;;s22;s14s18s19;s20s21;s22s23;;;s25;s27;s30;s31;s32;s33;s11s28;s13d15;s16s34;s17;s15s29s35;d16;d17;;;s14s15;s26s38d42d43;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s37;s38;/rC:4.7183,5.4775,0;3.0217,5.8405,0;3.647,8.7734,0;4.508,4.4946,0;2.8114,4.8576,0;4.6029,9.0842,0;5.1393,7.4341,0;3.9741,6.1455,0;4.1833,7.1234,0;3.442,7.7946,0;3.5535,4.1796,0;5.3539,8.4161,0;;-.3065,.9519,0;1.3131,.9519,0;1.7777,7.2536,0;-.5889,-.8082,0;-1.1193,2.2528,0;-2.0465,1.8782,0;4.4879,-1.2017,0;5.4873,-1.2383,0;-2.5081,-3.6472,0;-3.4786,-3.8881,0;-1.2577,1.2606,0;5.0194,-.3524,0;-3.2026,-2.925,0;2.2812,13.7917,0;2.2095,2.6776,0;3.7204,.8204,0;2.0734,12.8135,0;1.8656,11.8354,0;1.6579,10.8572,0;1.4501,9.879,0;1.2423,8.9008,0;3.1874,2.4683,0;1.0014,0,0;1.0345,7.9227,0;-1.5832,-.7024,0;2.9782,1.4905,0;1.5699,6.2755,0;-.1833,-1.7223,0;-1.3639,-2.0995,0;-2.9803,-.9218,0;.5007,1.5426,0;-2.1721,-1.5106,0;6.3049,8.7252,0;5.1938,5.6321,0;2.6511,6.1761,0;3.2749,9.1074,0;4.8801,4.1606,0;2.3352,4.7051,0;4.7054,9.5735,0;5.5099,7.0985,0;-1.2235,2.7419,0;-.6197,2.2707,0;-2.4183,1.5439,0;-2.3113,2.3023,0;4.3833,-1.6906,0;4.0245,-1.0139,0;5.9632,-1.0849,0;5.5558,-1.7335,0;-2.3054,-4.1042,0;-2.0931,-3.3683,0;-3.9759,-3.8358,0;-3.4441,-4.3869,0;-1.4926,.8192,0;5.414,-.0453,0;-3.6519,-2.7056,0;1.7921,13.8956,0;2.7703,13.6878,0;2.3851,14.2808,0;2.1049,2.1886,0;2.3141,3.1665,0;1.7206,2.7822,0;4.0555,1.1915,0;3.3854,.4492,0;2.5625,12.7096,0;1.5844,12.9174,0;2.3547,11.7315,0;1.3766,11.9393,0;2.1469,10.7533,0;1.1688,10.9611,0;1.9392,9.7751,0;.961,9.9829,0;1.7314,8.7969,0;.7532,9.0047,0;3.6763,2.3637,0;.559,7.7681,0;-1.786,-.2453,0;
Duplicates	CHEMBL5196772
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196772.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196772.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196772.sdf