CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192822_p7 (2535263)

Formula C₄₁H₄₇ClF₃N₅O₅S

MW 814.37

InChIKey IHCQIEZWVTZYDU-JZOHUPIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 108

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

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 9.06

logP 7.5739

PSA 154.28

MR 213.999

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.80403

PM7_Total_Energy_ev -9918.43843

PM7_Electronic_Energy_ev -123876.86602

PM7_Dipole_Debye 17.34816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.849

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 660.46

PM7_COSMO_Volue_cubic_ang 944.48

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 7.849

PM7_Energy_Gap_ev 6.98

PM7_Global_Hardness_ev 3.49

PM7_Global_Softness_ev 0.28653295128939826

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -0.8725

PM7_Electrophilicity_ev 2.7221892550143267

OPENEYE_Name 4-[2-[(~{R})-[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)ammonio]ethyl-methyl-amino]-4-oxo-butanoate

SMILES c1cc(cc(c1)C[NH+](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@H+](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/h47,49H

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)/p+1

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:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOO-FFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s46;/rC:-4.3641,-3.6893,0;-3.369,-3.5903,0;-4.7754,-4.6065,0;2.4712,2.238,0;3.4277,2.5473,0;-3.1923,-5.3164,0;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;-4.1916,-5.4247,0;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;-8.156,-5.7117,0;-10.8934,-4.4842,0;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;-3.0827,-7.8398,0;-5.2226,-10.1681,0;-8.8647,-7.2921,0;-4.9076,-7.0215,0;-9.0685,-5.3025,0;-9.9809,-4.8934,0;-3.9951,-7.4307,0;-4.8135,-9.2556,0;-7.1417,-7.1156,0;-6.2292,-7.5248,0;-4.4043,-8.3431,0;4.7017,.2241,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-8.0541,-6.7065,0;-5.3168,-7.934,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;-7.3454,-5.126,0;-11.704,-5.0698,0;-10.9953,-3.4894,0;5.3741,.9643,0;4.0294,-.5162,0;5.442,-.4483,0;.2891,-4.0286,0;5.1292,2.1857,0;-4.6563,-3.2836,0;-3.1644,-3.134,0;-5.2729,-4.656,0;2.0997,2.5725,0;3.5309,3.0365,0;-2.8983,-5.7208,0;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;-3.2872,-8.2961,0;-2.8781,-7.3836,0;-2.6264,-8.0444,0;-5.6788,-9.9635,0;-4.7664,-10.3726,0;-5.4272,-10.6243,0;-9.1575,-6.8868,0;-8.5719,-7.6974,0;-9.27,-7.5849,0;-4.4514,-7.2261,0;-5.3638,-6.8169,0;-8.8639,-4.8463,0;-9.2731,-5.7588,0;-10.1855,-5.3496,0;-9.7764,-4.4371,0;-4.4514,-7.2261,0;-3.7905,-6.9744,0;-4.3572,-9.4602,0;-5.2697,-9.051,0;-6.9371,-6.6594,0;-7.3463,-7.5719,0;-6.4338,-7.981,0;-6.0246,-7.0686,0;-3.9481,-8.5477,0;-1.6719,-2.9779,0;-5.5213,-8.3902,0;

Duplicates CHEMBL5192822_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192822_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192822_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192822_p7.sdf

Formula	C₄₁H₄₇ClF₃N₅O₅S
MW	814.37
InChIKey	IHCQIEZWVTZYDU-JZOHUPIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	108
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
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	9.06
logP	7.5739
PSA	154.28
MR	213.999
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.80403
PM7_Total_Energy_ev	-9918.43843
PM7_Electronic_Energy_ev	-123876.86602
PM7_Dipole_Debye	17.34816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.849
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	660.46
PM7_COSMO_Volue_cubic_ang	944.48
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	7.849
PM7_Energy_Gap_ev	6.98
PM7_Global_Hardness_ev	3.49
PM7_Global_Softness_ev	0.28653295128939826
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-0.8725
PM7_Electrophilicity_ev	2.7221892550143267
OPENEYE_Name	4-[2-[(~{R})-[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)ammonio]ethyl-methyl-amino]-4-oxo-butanoate
SMILES	c1cc(cc(c1)C[NH+](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@H+](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/h47,49H
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)/p+1
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:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOO-FFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s46;/rC:-4.3641,-3.6893,0;-3.369,-3.5903,0;-4.7754,-4.6065,0;2.4712,2.238,0;3.4277,2.5473,0;-3.1923,-5.3164,0;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;-4.1916,-5.4247,0;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;-8.156,-5.7117,0;-10.8934,-4.4842,0;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;-3.0827,-7.8398,0;-5.2226,-10.1681,0;-8.8647,-7.2921,0;-4.9076,-7.0215,0;-9.0685,-5.3025,0;-9.9809,-4.8934,0;-3.9951,-7.4307,0;-4.8135,-9.2556,0;-7.1417,-7.1156,0;-6.2292,-7.5248,0;-4.4043,-8.3431,0;4.7017,.2241,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-8.0541,-6.7065,0;-5.3168,-7.934,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;-7.3454,-5.126,0;-11.704,-5.0698,0;-10.9953,-3.4894,0;5.3741,.9643,0;4.0294,-.5162,0;5.442,-.4483,0;.2891,-4.0286,0;5.1292,2.1857,0;-4.6563,-3.2836,0;-3.1644,-3.134,0;-5.2729,-4.656,0;2.0997,2.5725,0;3.5309,3.0365,0;-2.8983,-5.7208,0;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;-3.2872,-8.2961,0;-2.8781,-7.3836,0;-2.6264,-8.0444,0;-5.6788,-9.9635,0;-4.7664,-10.3726,0;-5.4272,-10.6243,0;-9.1575,-6.8868,0;-8.5719,-7.6974,0;-9.27,-7.5849,0;-4.4514,-7.2261,0;-5.3638,-6.8169,0;-8.8639,-4.8463,0;-9.2731,-5.7588,0;-10.1855,-5.3496,0;-9.7764,-4.4371,0;-4.4514,-7.2261,0;-3.7905,-6.9744,0;-4.3572,-9.4602,0;-5.2697,-9.051,0;-6.9371,-6.6594,0;-7.3463,-7.5719,0;-6.4338,-7.981,0;-6.0246,-7.0686,0;-3.9481,-8.5477,0;-1.6719,-2.9779,0;-5.5213,-8.3902,0;
Duplicates	CHEMBL5192822_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192822_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192822_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192822_p7.sdf