CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192104_p7 (2534473)

Formula C₃₇H₄₀ClN₄OS

MW 624.26

InChIKey WXMBUEWEYXKQBU-QYNXYHPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.77

logP 10.3058

PSA 94.38

MR 188.603

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.02176

PM7_Total_Energy_ev -6561.21623

PM7_Electronic_Energy_ev -73230.86218

PM7_Dipole_Debye 23.95797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.784

PM7_LUMO_Energy_ev -3.432

PM7_COSMO_Area_square_ang 597.66

PM7_COSMO_Volue_cubic_ang 790.5

PM7_Electron_Affinity_ev 3.432

PM7_Ionization_Energy_ev 10.784

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -7.108

PM7_Electronigativity_ev 7.108

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 6.872097932535365

OPENEYE_Name 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]thiazol-2-yl]piperidin-1-ium-1-yl]butyl]-1~{H}-indole-5-carbonitrile

SMILES C(#N)c1ccc2c(c1)c(c[nH]2)CCCC[NH+]3CCC(CC3)c4nc(c(s4)CCCC)c5ccc(cc5)Oc6ccc(cc6)Cl

Canonical_SMILES CCCCc1sc(nc1c1ccc(cc1)Oc1ccc(cc1)Cl)[C@@H]1CC[N@H+](CC1)CCCCc1c[nH]c2c1cc(C#N)cc2

InChI 1/C37H39ClN4OS/c1-2-3-7-35-36(27-9-13-31(14-10-27)43-32-15-11-30(38)12-16-32)41-37(44-35)28-18-21-42(22-19-28)20-5-4-6-29-25-40-34-17-8-26(24-39)23-33(29)34/h8-17,23,25,28,40H,2-7,18-22H2,1H3/p+1/fC37H40ClN4OS/h42H/q+1

InChI_3D 1S/C37H39ClN4OS/c1-2-3-7-35-36(27-9-13-31(14-10-27)43-32-15-11-30(38)12-16-32)41-37(44-35)28-18-21-42(22-19-28)20-5-4-6-29-25-40-34-17-8-26(24-39)23-33(29)34/h8-17,23,25,28,40H,2-7,18-22H2,1H3/p+1

AuxInfo 1/1/N:30,33,35,34,36,31,32,2,3,4,10,11,6,7,8,9,5,25,26,37,27,28,12,1,13,14,16,29,17,21,19,20,15,18,23,22,24,44,38,40,39,41,42,43/E:(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s9;;;s1s2d12;s12;s3d4;d13s15;s5d15;s6d7;s8d9;s10d11;s16;d22;;;;s25;s26;s24s25s26;;s17;s23;s30;s31;s32s33;s34;s36;t1;s22d24;s13s18;s27s28s37;s19s20;s23s24;s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s41;/rC:-.8653,-.5013,0;0,1.0058,0;9.8399,-4.2206,0;11.0463,-5.4675,0;.868,1.5138,0;10.5623,-3.5216,0;11.7687,-4.7685,0;11.5829,-1.3332,0;13.266,-.9119,0;11.3388,-.3581,0;13.0219,.0633,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;10.0856,-5.19,0;2.6938,-.3125,0;1.736,1.0058,0;11.5304,-3.792,0;12.5453,-1.6051,0;12.057,.3451,0;9.3669,-5.8853,0;9.5057,-6.8756,0;7.9101,-6.598,0;5.2966,-7.317,0;6.2132,-5.8439,0;4.4432,-6.7859,0;5.3597,-5.3128,0;6.1773,-6.8432,0;13.0425,-8.7441,0;3.0028,-1.2636,0;10.3899,-7.3428,0;12.1583,-8.277,0;3.3117,-2.2146,0;11.2741,-7.8099,0;3.6207,-3.1657,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;8.3803,-5.7137,0;2.6938,1.3169,0;4.4704,-5.7812,0;12.7881,-2.5752,0;8.6092,-7.3192,0;11.8142,1.3152,0;-.4337,1.2545,0;9.359,-4.0839,0;11.167,-5.9527,0;.868,2.0138,0;10.4395,-3.0369,0;12.2491,-4.9073,0;11.2241,-1.6814,0;13.7465,-1.0499,0;10.8576,-.2221,0;13.3822,.4099,0;.8677,-.9978,0;3.7858,.5023,0;5.606,-7.7098,0;4.9631,-7.6895,0;6.4001,-5.3801,0;6.7023,-5.9478,0;4.2577,-7.2503,0;3.9535,-6.6848,0;5.0527,-4.9182,0;5.6943,-4.9413,0;6.3332,-7.3183,0;13.276,-8.302,0;12.8089,-9.1862,0;13.4846,-8.9777,0;3.4783,-1.1091,0;2.5272,-1.4181,0;10.6235,-6.9007,0;10.1563,-7.7849,0;11.9247,-8.7191,0;12.3918,-7.8349,0;3.7873,-2.0602,0;2.8362,-2.3691,0;11.5076,-7.3678,0;11.0405,-8.252,0;4.0962,-3.0112,0;3.1452,-3.3202,0;4.4052,-3.9623,0;3.4541,-4.2713,0;2.8483,1.7924,0;3.9755,-5.8527,0;

Duplicates CHEMBL5192104_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192104_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192104_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192104_p7.sdf

Formula	C₃₇H₄₀ClN₄OS
MW	624.26
InChIKey	WXMBUEWEYXKQBU-QYNXYHPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.77
logP	10.3058
PSA	94.38
MR	188.603
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.02176
PM7_Total_Energy_ev	-6561.21623
PM7_Electronic_Energy_ev	-73230.86218
PM7_Dipole_Debye	23.95797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.784
PM7_LUMO_Energy_ev	-3.432
PM7_COSMO_Area_square_ang	597.66
PM7_COSMO_Volue_cubic_ang	790.5
PM7_Electron_Affinity_ev	3.432
PM7_Ionization_Energy_ev	10.784
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-7.108
PM7_Electronigativity_ev	7.108
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	6.872097932535365
OPENEYE_Name	3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]thiazol-2-yl]piperidin-1-ium-1-yl]butyl]-1~{H}-indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(c[nH]2)CCCC[NH+]3CCC(CC3)c4nc(c(s4)CCCC)c5ccc(cc5)Oc6ccc(cc6)Cl
Canonical_SMILES	CCCCc1sc(nc1c1ccc(cc1)Oc1ccc(cc1)Cl)[C@@H]1CC[N@H+](CC1)CCCCc1c[nH]c2c1cc(C#N)cc2
InChI	1/C37H39ClN4OS/c1-2-3-7-35-36(27-9-13-31(14-10-27)43-32-15-11-30(38)12-16-32)41-37(44-35)28-18-21-42(22-19-28)20-5-4-6-29-25-40-34-17-8-26(24-39)23-33(29)34/h8-17,23,25,28,40H,2-7,18-22H2,1H3/p+1/fC37H40ClN4OS/h42H/q+1
InChI_3D	1S/C37H39ClN4OS/c1-2-3-7-35-36(27-9-13-31(14-10-27)43-32-15-11-30(38)12-16-32)41-37(44-35)28-18-21-42(22-19-28)20-5-4-6-29-25-40-34-17-8-26(24-39)23-33(29)34/h8-17,23,25,28,40H,2-7,18-22H2,1H3/p+1
AuxInfo	1/1/N:30,33,35,34,36,31,32,2,3,4,10,11,6,7,8,9,5,25,26,37,27,28,12,1,13,14,16,29,17,21,19,20,15,18,23,22,24,44,38,40,39,41,42,43/E:(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s9;;;s1s2d12;s12;s3d4;d13s15;s5d15;s6d7;s8d9;s10d11;s16;d22;;;;s25;s26;s24s25s26;;s17;s23;s30;s31;s32s33;s34;s36;t1;s22d24;s13s18;s27s28s37;s19s20;s23s24;s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s41;/rC:-.8653,-.5013,0;0,1.0058,0;9.8399,-4.2206,0;11.0463,-5.4675,0;.868,1.5138,0;10.5623,-3.5216,0;11.7687,-4.7685,0;11.5829,-1.3332,0;13.266,-.9119,0;11.3388,-.3581,0;13.0219,.0633,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;10.0856,-5.19,0;2.6938,-.3125,0;1.736,1.0058,0;11.5304,-3.792,0;12.5453,-1.6051,0;12.057,.3451,0;9.3669,-5.8853,0;9.5057,-6.8756,0;7.9101,-6.598,0;5.2966,-7.317,0;6.2132,-5.8439,0;4.4432,-6.7859,0;5.3597,-5.3128,0;6.1773,-6.8432,0;13.0425,-8.7441,0;3.0028,-1.2636,0;10.3899,-7.3428,0;12.1583,-8.277,0;3.3117,-2.2146,0;11.2741,-7.8099,0;3.6207,-3.1657,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;8.3803,-5.7137,0;2.6938,1.3169,0;4.4704,-5.7812,0;12.7881,-2.5752,0;8.6092,-7.3192,0;11.8142,1.3152,0;-.4337,1.2545,0;9.359,-4.0839,0;11.167,-5.9527,0;.868,2.0138,0;10.4395,-3.0369,0;12.2491,-4.9073,0;11.2241,-1.6814,0;13.7465,-1.0499,0;10.8576,-.2221,0;13.3822,.4099,0;.8677,-.9978,0;3.7858,.5023,0;5.606,-7.7098,0;4.9631,-7.6895,0;6.4001,-5.3801,0;6.7023,-5.9478,0;4.2577,-7.2503,0;3.9535,-6.6848,0;5.0527,-4.9182,0;5.6943,-4.9413,0;6.3332,-7.3183,0;13.276,-8.302,0;12.8089,-9.1862,0;13.4846,-8.9777,0;3.4783,-1.1091,0;2.5272,-1.4181,0;10.6235,-6.9007,0;10.1563,-7.7849,0;11.9247,-8.7191,0;12.3918,-7.8349,0;3.7873,-2.0602,0;2.8362,-2.3691,0;11.5076,-7.3678,0;11.0405,-8.252,0;4.0962,-3.0112,0;3.1452,-3.3202,0;4.4052,-3.9623,0;3.4541,-4.2713,0;2.8483,1.7924,0;3.9755,-5.8527,0;
Duplicates	CHEMBL5192104_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192104_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192104_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192104_p7.sdf