CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192822_p0 (2535262)

Formula C₄₁H₄₇ClF₃N₅O₅S

MW 814.37

InChIKey IHCQIEZWVTZYDU-WBEDZIIENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 107

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.35

logP 8.991

PSA 153.08

MR 212.742

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.81284

PM7_Total_Energy_ev -9919.46685

PM7_Electronic_Energy_ev -120872.77871

PM7_Dipole_Debye 6.08604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.28

PM7_LUMO_Energy_ev -1.496

PM7_COSMO_Area_square_ang 673.78

PM7_COSMO_Volue_cubic_ang 964.37

PM7_Electron_Affinity_ev 1.496

PM7_Ionization_Energy_ev 8.28

PM7_Energy_Gap_ev 6.784

PM7_Global_Hardness_ev 3.392

PM7_Global_Softness_ev 0.294811320754717

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -0.848

PM7_Electrophilicity_ev 3.521896226415094

OPENEYE_Name 4-[2-[[3-[[3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenyl]methyl-(1-ethylpropyl)amino]ethyl-methyl-amino]-4-oxo-butanoic acid

SMILES c1cc(cc(c1)CN(CCN(C(=O)CCC(=O)O)C)C(CC)CC)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)c4cnn(c4)c5ccc(c(c5)C(F)(F)F)Cl

Canonical_SMILES CCC(N(Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)c1cnn(c1)c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C)CCN(C(=O)CCC(=O)O)C)CC

InChI 1/C41H47ClF3N5O5S/c1-6-28(7-2)49(18-17-48(5)34(51)13-14-35(52)53)23-25-9-8-10-26(19-25)38(55)47-39-36(30-15-16-40(3,4)21-33(30)56-39)37(54)27-22-46-50(24-27)29-11-12-32(42)31(20-29)41(43,44)45/h8-12,19-20,22,24,28H,6-7,13-18,21,23H2,1-5H3,(H,47,55)(H,52,53)/f/h47,52H

InChI_3D 1S/C41H47ClF3N5O5S/c1-6-28(7-2)49(18-17-48(5)34(51)13-14-35(52)53)23-25-9-8-10-26(19-25)38(55)47-39-36(30-15-16-40(3,4)21-33(30)56-39)37(54)27-22-46-50(24-27)29-11-12-32(42)31(20-29)41(43,44)45/h8-12,19-20,22,24,28H,6-7,13-18,21,23H2,1-5H3,(H,47,55)(H,52,53)

AuxInfo 1/1/N:30,31,28,29,32,36,37,1,3,2,4,5,34,35,24,26,38,39,6,7,25,8,33,9,14,10,11,40,16,13,15,17,18,22,23,12,20,21,19,27,41,56,52,53,54,42,44,45,46,43,49,50,51,47,48,55/E:(1,2)(3,4)(6,7)(43,44,45)(52,53)/F:30,31,28,29,32,36,37,1,3,2,4,5,34,35,24,26,38,39,6,7,25,8,33,9,14,10,11,40,16,13,15,17,18,22,23,12,20,21,19,27,41,56,52,53,54,42,44,45,46,43,49,51,50,47,48,55/E:(1,2)(3,4)(6,7)(43,44,45)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;s8d9;;s12;d3s6;s7;s4d7;s5d15;d13;d12;s11s12;s10;;;s13;s18;s24;s25s26;s27;s27;;;;s14;s22;s23s34;s30;s31;;s38;s36s37;s15;d8;s9s16s42;s19s21;s22s32s38;s33s39s40;d20;d21;d22;d23;s23;s41;s41;s41;s18s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s44;s51;/rC:-4.1844,-5.4193,0;-3.1902,-5.3117,0;-4.7754,-4.6063,0;2.4712,2.238,0;3.4277,2.5473,0;-3.372,-3.5861,0;3.0051,.5871,0;-.3065,.9518,0;1.0015,0,0;-2.781,-4.3992,0;;.1208,-2.4079,0;1.1057,-2.6186,0;-4.3722,-3.6855,0;3.9615,.8964,0;2.2648,1.2595,0;4.1777,1.8781,0;1.2097,-3.6202,0;-.3838,-3.2795,0;-.5888,-.8082,0;-1.7863,-4.2958,0;-3.3342,.7779,0;-2.1146,3.5189,0;1.9177,-2.035,0;2.1255,-4.0359,0;2.8325,-2.4405,0;2.9364,-3.4409,0;4.6183,-2.9574,0;3.7077,-5.0118,0;-7.4324,-3.2718,0;-6.7522,-.1835,0;-4.9167,1.482,0;-4.9602,-2.8766,0;-2.9277,1.6916,0;-2.5211,2.6052,0;-7.5372,-2.2773,0;-6.6475,-1.178,0;-4.7352,-.2405,0;-5.1417,-1.1541,0;-6.5427,-2.1725,0;4.7017,.2241,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-4.3287,.6732,0;-5.5482,-2.0678,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;-2.7462,-.0309,0;-2.7026,4.3278,0;-1.1201,3.6237,0;5.3741,.9643,0;4.0294,-.5162,0;5.442,-.4483,0;.2891,-4.0286,0;5.1292,2.1857,0;-4.387,-5.8764,0;-2.8962,-5.7161,0;-5.2725,-4.6601,0;2.0997,2.5725,0;3.5309,3.0365,0;-3.1674,-3.1299,0;2.8997,.0984,0;-.7821,1.1061,0;1.2949,-.4049,0;1.5591,-1.6866,0;2.1976,-1.6207,0;2.4854,-4.3829,0;1.8446,-4.4495,0;2.9532,-1.9553,0;3.3313,-2.4755,0;4.4801,-2.4769,0;4.7564,-3.4379,0;5.0988,-2.8192,0;4.1565,-4.7914,0;3.2589,-5.2322,0;3.9281,-5.4606,0;-7.9297,-3.3242,0;-6.9352,-3.2194,0;-7.38,-3.7691,0;-6.255,-.1312,0;-7.2495,-.2359,0;-6.8046,.3137,0;-4.5122,1.776,0;-5.3211,1.1881,0;-5.2106,1.8865,0;-4.5558,-2.5826,0;-5.3647,-3.1706,0;-2.4708,1.4883,0;-3.3845,1.8948,0;-2.978,2.8085,0;-2.0643,2.402,0;-7.5896,-1.7801,0;-8.0344,-2.3297,0;-7.1447,-1.2304,0;-6.1502,-1.1257,0;-4.2784,-.4437,0;-5.192,-.0372,0;-5.5985,-.9509,0;-4.6849,-1.3574,0;-6.4903,-2.6698,0;-1.6719,-2.9779,0;-.9169,4.0805,0;

Duplicates CHEMBL5192822_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192822_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192822_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192822_p0.sdf

Formula	C₄₁H₄₇ClF₃N₅O₅S
MW	814.37
InChIKey	IHCQIEZWVTZYDU-WBEDZIIENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	107
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.35
logP	8.991
PSA	153.08
MR	212.742
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.81284
PM7_Total_Energy_ev	-9919.46685
PM7_Electronic_Energy_ev	-120872.77871
PM7_Dipole_Debye	6.08604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.28
PM7_LUMO_Energy_ev	-1.496
PM7_COSMO_Area_square_ang	673.78
PM7_COSMO_Volue_cubic_ang	964.37
PM7_Electron_Affinity_ev	1.496
PM7_Ionization_Energy_ev	8.28
PM7_Energy_Gap_ev	6.784
PM7_Global_Hardness_ev	3.392
PM7_Global_Softness_ev	0.294811320754717
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-0.848
PM7_Electrophilicity_ev	3.521896226415094
OPENEYE_Name	4-[2-[[3-[[3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenyl]methyl-(1-ethylpropyl)amino]ethyl-methyl-amino]-4-oxo-butanoic acid
SMILES	c1cc(cc(c1)CN(CCN(C(=O)CCC(=O)O)C)C(CC)CC)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)c4cnn(c4)c5ccc(c(c5)C(F)(F)F)Cl
Canonical_SMILES	CCC(N(Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)c1cnn(c1)c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C)CCN(C(=O)CCC(=O)O)C)CC
InChI	1/C41H47ClF3N5O5S/c1-6-28(7-2)49(18-17-48(5)34(51)13-14-35(52)53)23-25-9-8-10-26(19-25)38(55)47-39-36(30-15-16-40(3,4)21-33(30)56-39)37(54)27-22-46-50(24-27)29-11-12-32(42)31(20-29)41(43,44)45/h8-12,19-20,22,24,28H,6-7,13-18,21,23H2,1-5H3,(H,47,55)(H,52,53)/f/h47,52H
InChI_3D	1S/C41H47ClF3N5O5S/c1-6-28(7-2)49(18-17-48(5)34(51)13-14-35(52)53)23-25-9-8-10-26(19-25)38(55)47-39-36(30-15-16-40(3,4)21-33(30)56-39)37(54)27-22-46-50(24-27)29-11-12-32(42)31(20-29)41(43,44)45/h8-12,19-20,22,24,28H,6-7,13-18,21,23H2,1-5H3,(H,47,55)(H,52,53)
AuxInfo	1/1/N:30,31,28,29,32,36,37,1,3,2,4,5,34,35,24,26,38,39,6,7,25,8,33,9,14,10,11,40,16,13,15,17,18,22,23,12,20,21,19,27,41,56,52,53,54,42,44,45,46,43,49,50,51,47,48,55/E:(1,2)(3,4)(6,7)(43,44,45)(52,53)/F:30,31,28,29,32,36,37,1,3,2,4,5,34,35,24,26,38,39,6,7,25,8,33,9,14,10,11,40,16,13,15,17,18,22,23,12,20,21,19,27,41,56,52,53,54,42,44,45,46,43,49,51,50,47,48,55/E:(1,2)(3,4)(6,7)(43,44,45)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d6;s8d9;;s12;d3s6;s7;s4d7;s5d15;d13;d12;s11s12;s10;;;s13;s18;s24;s25s26;s27;s27;;;;s14;s22;s23s34;s30;s31;;s38;s36s37;s15;d8;s9s16s42;s19s21;s22s32s38;s33s39s40;d20;d21;d22;d23;s23;s41;s41;s41;s18s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s44;s51;/rC:-4.1844,-5.4193,0;-3.1902,-5.3117,0;-4.7754,-4.6063,0;2.4712,2.238,0;3.4277,2.5473,0;-3.372,-3.5861,0;3.0051,.5871,0;-.3065,.9518,0;1.0015,0,0;-2.781,-4.3992,0;;.1208,-2.4079,0;1.1057,-2.6186,0;-4.3722,-3.6855,0;3.9615,.8964,0;2.2648,1.2595,0;4.1777,1.8781,0;1.2097,-3.6202,0;-.3838,-3.2795,0;-.5888,-.8082,0;-1.7863,-4.2958,0;-3.3342,.7779,0;-2.1146,3.5189,0;1.9177,-2.035,0;2.1255,-4.0359,0;2.8325,-2.4405,0;2.9364,-3.4409,0;4.6183,-2.9574,0;3.7077,-5.0118,0;-7.4324,-3.2718,0;-6.7522,-.1835,0;-4.9167,1.482,0;-4.9602,-2.8766,0;-2.9277,1.6916,0;-2.5211,2.6052,0;-7.5372,-2.2773,0;-6.6475,-1.178,0;-4.7352,-.2405,0;-5.1417,-1.1541,0;-6.5427,-2.1725,0;4.7017,.2241,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-4.3287,.6732,0;-5.5482,-2.0678,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;-2.7462,-.0309,0;-2.7026,4.3278,0;-1.1201,3.6237,0;5.3741,.9643,0;4.0294,-.5162,0;5.442,-.4483,0;.2891,-4.0286,0;5.1292,2.1857,0;-4.387,-5.8764,0;-2.8962,-5.7161,0;-5.2725,-4.6601,0;2.0997,2.5725,0;3.5309,3.0365,0;-3.1674,-3.1299,0;2.8997,.0984,0;-.7821,1.1061,0;1.2949,-.4049,0;1.5591,-1.6866,0;2.1976,-1.6207,0;2.4854,-4.3829,0;1.8446,-4.4495,0;2.9532,-1.9553,0;3.3313,-2.4755,0;4.4801,-2.4769,0;4.7564,-3.4379,0;5.0988,-2.8192,0;4.1565,-4.7914,0;3.2589,-5.2322,0;3.9281,-5.4606,0;-7.9297,-3.3242,0;-6.9352,-3.2194,0;-7.38,-3.7691,0;-6.255,-.1312,0;-7.2495,-.2359,0;-6.8046,.3137,0;-4.5122,1.776,0;-5.3211,1.1881,0;-5.2106,1.8865,0;-4.5558,-2.5826,0;-5.3647,-3.1706,0;-2.4708,1.4883,0;-3.3845,1.8948,0;-2.978,2.8085,0;-2.0643,2.402,0;-7.5896,-1.7801,0;-8.0344,-2.3297,0;-7.1447,-1.2304,0;-6.1502,-1.1257,0;-4.2784,-.4437,0;-5.192,-.0372,0;-5.5985,-.9509,0;-4.6849,-1.3574,0;-6.4903,-2.6698,0;-1.6719,-2.9779,0;-.9169,4.0805,0;
Duplicates	CHEMBL5192822_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192822_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192822_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192822_p0.sdf