CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185986 (2527803)

Formula C₃₀H₃₃ClN₄O₅S₂

MW 629.19

InChIKey VCGQWURGEVXVMK-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.98

logP 7.6943

PSA 154.32

MR 164.375

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.73588

PM7_Total_Energy_ev -6967.34664

PM7_Electronic_Energy_ev -77645.16493

PM7_Dipole_Debye 8.48945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.446

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 515.32

PM7_COSMO_Volue_cubic_ang 736.13

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.446

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 2.7681627573625227

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

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

Canonical_SMILES CONC(=O)c1ccc(cc1c1ccc(cc1)[C@H](N(c1sc(c(n1)C(=O)NS(=O)(=O)C1CC1)C1CC1)CC1CC1)C)Cl

InChI 1/C30H33ClN4O5S2/c1-17(19-5-7-20(8-6-19)25-15-22(31)11-14-24(25)28(36)33-40-2)35(16-18-3-4-18)30-32-26(27(41-30)21-9-10-21)29(37)34-42(38,39)23-12-13-23/h5-8,11,14-15,17-18,21,23H,3-4,9-10,12-13,16H2,1-2H3,(H,33,36)(H,34,37)/f/h33-34H

InChI_3D 1S/C30H33ClN4O5S2/c1-17(19-5-7-20(8-6-19)25-15-22(31)11-14-24(25)28(36)33-40-2)35(16-18-3-4-18)30-32-26(27(41-30)21-9-10-21)29(37)34-42(38,39)23-12-13-23/h5-8,11,14-15,17-18,21,23H,3-4,9-10,12-13,16H2,1-2H3,(H,33,36)(H,34,37)/t17-/m1/s1

AuxInfo 1/1/N:27,28,20,21,4,5,1,2,18,19,6,22,23,3,7,29,30,25,11,8,24,12,26,10,9,13,14,16,17,15,42,31,32,33,34,35,36,37,38,39,40,41/E:(3,4)(5,6)(7,8)(9,10)(12,13)(38,39)/F:m/E:m/CRV:42.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;s13;;s18;;s20;;s22;s14s18s19;s20s21;s22s23;;;s25;s11s27;s13d15;s16;s17;s15s29s30;d16;d17;;;s28s32;s14s15;s26s33d37d38;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;s32;s33;/rC:3.8478,4.5133,0;2.1512,4.8763,0;2.7764,7.8092,0;3.6375,3.5304,0;1.9409,3.8934,0;3.7324,8.1199,0;4.2688,6.4699,0;3.1036,5.1813,0;3.3128,6.1592,0;2.5715,6.8304,0;2.683,3.2154,0;4.4834,7.4519,0;;-.3065,.9519,0;1.3131,.9519,0;.9072,6.2894,0;-.5889,-.8082,0;-1.1193,2.2528,0;-2.0465,1.8782,0;3.7743,-1.4325,0;4.7737,-1.4691,0;-2.5081,-3.6472,0;-3.4786,-3.8881,0;-1.2577,1.2606,0;4.3058,-.5832,0;-3.2026,-2.925,0;1.4959,2.4467,0;-1.5303,7.3184,0;3.0068,.5895,0;2.4738,2.2375,0;1.0014,0,0;.164,6.9584,0;-1.5832,-.7024,0;2.2646,1.2597,0;.6994,5.3112,0;-.1833,-1.7223,0;-1.3639,-2.0995,0;-2.9803,-.9218,0;-.787,6.6493,0;.5007,1.5426,0;-2.1721,-1.5106,0;5.4344,7.761,0;4.3233,4.6679,0;1.7806,5.2119,0;2.4043,8.1432,0;4.0096,3.1964,0;1.4647,3.7409,0;3.8349,8.6093,0;4.6394,6.1343,0;-1.2235,2.7419,0;-.6197,2.2707,0;-2.4183,1.5439,0;-2.3113,2.3023,0;3.6697,-1.9214,0;3.3109,-1.2447,0;5.2496,-1.3157,0;4.8422,-1.9644,0;-2.3054,-4.1042,0;-2.0931,-3.3683,0;-3.9759,-3.8358,0;-3.4441,-4.3869,0;-1.4926,.8192,0;4.7004,-.2761,0;-3.6519,-2.7056,0;1.3913,1.9578,0;1.6005,2.9357,0;1.007,2.5513,0;-1.1958,7.69,0;-1.8648,6.9467,0;-1.9019,7.6529,0;3.3419,.9607,0;2.6718,.2184,0;2.9627,2.1329,0;.2679,7.4475,0;-1.786,-.2453,0;

Duplicates CHEMBL5185986

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185986.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185986.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185986.sdf

Formula	C₃₀H₃₃ClN₄O₅S₂
MW	629.19
InChIKey	VCGQWURGEVXVMK-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.98
logP	7.6943
PSA	154.32
MR	164.375
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.73588
PM7_Total_Energy_ev	-6967.34664
PM7_Electronic_Energy_ev	-77645.16493
PM7_Dipole_Debye	8.48945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.446
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	515.32
PM7_COSMO_Volue_cubic_ang	736.13
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.446
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	2.7681627573625227
OPENEYE_Name	2-[[(1~{R})-1-[4-[5-chloro-2-(methoxycarbamoyl)phenyl]phenyl]ethyl]-(cyclopropylmethyl)amino]-5-cyclopropyl-~{N}-cyclopropylsulfonyl-thiazole-4-carboxamide
SMILES	c1cc(ccc1c2cc(ccc2C(=O)NOC)Cl)C(C)N(c3nc(c(s3)C4CC4)C(=O)NS(=O)(=O)C5CC5)CC6CC6
Canonical_SMILES	CONC(=O)c1ccc(cc1c1ccc(cc1)[C@H](N(c1sc(c(n1)C(=O)NS(=O)(=O)C1CC1)C1CC1)CC1CC1)C)Cl
InChI	1/C30H33ClN4O5S2/c1-17(19-5-7-20(8-6-19)25-15-22(31)11-14-24(25)28(36)33-40-2)35(16-18-3-4-18)30-32-26(27(41-30)21-9-10-21)29(37)34-42(38,39)23-12-13-23/h5-8,11,14-15,17-18,21,23H,3-4,9-10,12-13,16H2,1-2H3,(H,33,36)(H,34,37)/f/h33-34H
InChI_3D	1S/C30H33ClN4O5S2/c1-17(19-5-7-20(8-6-19)25-15-22(31)11-14-24(25)28(36)33-40-2)35(16-18-3-4-18)30-32-26(27(41-30)21-9-10-21)29(37)34-42(38,39)23-12-13-23/h5-8,11,14-15,17-18,21,23H,3-4,9-10,12-13,16H2,1-2H3,(H,33,36)(H,34,37)/t17-/m1/s1
AuxInfo	1/1/N:27,28,20,21,4,5,1,2,18,19,6,22,23,3,7,29,30,25,11,8,24,12,26,10,9,13,14,16,17,15,42,31,32,33,34,35,36,37,38,39,40,41/E:(3,4)(5,6)(7,8)(9,10)(12,13)(38,39)/F:m/E:m/CRV:42.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7s8;s3d9;s4d5;s6d7;;d13;;s10;s13;;s18;;s20;;s22;s14s18s19;s20s21;s22s23;;;s25;s11s27;s13d15;s16;s17;s15s29s30;d16;d17;;;s28s32;s14s15;s26s33d37d38;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;s32;s33;/rC:3.8478,4.5133,0;2.1512,4.8763,0;2.7764,7.8092,0;3.6375,3.5304,0;1.9409,3.8934,0;3.7324,8.1199,0;4.2688,6.4699,0;3.1036,5.1813,0;3.3128,6.1592,0;2.5715,6.8304,0;2.683,3.2154,0;4.4834,7.4519,0;;-.3065,.9519,0;1.3131,.9519,0;.9072,6.2894,0;-.5889,-.8082,0;-1.1193,2.2528,0;-2.0465,1.8782,0;3.7743,-1.4325,0;4.7737,-1.4691,0;-2.5081,-3.6472,0;-3.4786,-3.8881,0;-1.2577,1.2606,0;4.3058,-.5832,0;-3.2026,-2.925,0;1.4959,2.4467,0;-1.5303,7.3184,0;3.0068,.5895,0;2.4738,2.2375,0;1.0014,0,0;.164,6.9584,0;-1.5832,-.7024,0;2.2646,1.2597,0;.6994,5.3112,0;-.1833,-1.7223,0;-1.3639,-2.0995,0;-2.9803,-.9218,0;-.787,6.6493,0;.5007,1.5426,0;-2.1721,-1.5106,0;5.4344,7.761,0;4.3233,4.6679,0;1.7806,5.2119,0;2.4043,8.1432,0;4.0096,3.1964,0;1.4647,3.7409,0;3.8349,8.6093,0;4.6394,6.1343,0;-1.2235,2.7419,0;-.6197,2.2707,0;-2.4183,1.5439,0;-2.3113,2.3023,0;3.6697,-1.9214,0;3.3109,-1.2447,0;5.2496,-1.3157,0;4.8422,-1.9644,0;-2.3054,-4.1042,0;-2.0931,-3.3683,0;-3.9759,-3.8358,0;-3.4441,-4.3869,0;-1.4926,.8192,0;4.7004,-.2761,0;-3.6519,-2.7056,0;1.3913,1.9578,0;1.6005,2.9357,0;1.007,2.5513,0;-1.1958,7.69,0;-1.8648,6.9467,0;-1.9019,7.6529,0;3.3419,.9607,0;2.6718,.2184,0;2.9627,2.1329,0;.2679,7.4475,0;-1.786,-.2453,0;
Duplicates	CHEMBL5185986
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185986.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185986.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185986.sdf