CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192104_p0 (2534472)

Formula C₃₇H₃₉ClN₄OS

MW 623.25

InChIKey WXMBUEWEYXKQBU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.77

logP 10.0916

PSA 93.18

MR 187.641

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.63741

PM7_Total_Energy_ev -6553.61156

PM7_Electronic_Energy_ev -72431.60451

PM7_Dipole_Debye 5.51359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 601.84

PM7_COSMO_Volue_cubic_ang 792.75

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.5785

PM7_Electronigativity_ev 4.5785

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 2.638472278162366

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

SMILES C(#N)c1ccc2c(c1)c(c[nH]2)CCCCN3CCC(CC3)c4nc(c(s4)CCCC)c5ccc(cc5)Oc6ccc(cc6)Cl

Canonical_SMILES CCCCc1sc(nc1c1ccc(cc1)Oc1ccc(cc1)Cl)C1CCN(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

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

AuxInfo 1/0/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)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8653,-.5013,0;0,1.0058,0;8.715,-6.9358,0;8.8343,-8.6667,0;.868,1.5138,0;9.7178,-6.8667,0;9.8371,-8.5976,0;11.9083,-5.8506,0;13.467,-6.6128,0;12.3499,-4.9476,0;13.9085,-5.7098,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;8.2783,-7.8355,0;2.6938,-.3125,0;1.736,1.0058,0;10.284,-7.6973,0;12.4691,-6.6786,0;13.3522,-4.8726,0;7.2807,-7.9042,0;6.7488,-8.751,0;5.7073,-7.5107,0;3.881,-6.7748,0;5.5311,-6.2387,0;3.5705,-5.8187,0;5.2206,-5.2827,0;4.8598,-6.9799,0;8.2498,-12.4587,0;3.0028,-1.2636,0;7.124,-9.678,0;7.8745,-11.5318,0;3.3117,-2.2146,0;7.4993,-10.6049,0;3.6207,-3.1657,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;6.6368,-7.1373,0;2.6938,1.3169,0;4.2387,-5.0679,0;12.0298,-7.577,0;5.7773,-8.5127,0;13.7915,-3.9742,0;-.4337,1.2545,0;8.4352,-6.5214,0;8.614,-9.1156,0;.868,2.0138,0;9.9361,-6.4169,0;10.115,-9.0132,0;11.4096,-5.8857,0;13.7455,-7.028,0;12.0695,-4.5336,0;14.4074,-5.6769,0;.8677,-.9978,0;3.7858,.5023,0;3.8645,-7.2745,0;3.386,-6.8448,0;5.9729,-6.0044,0;5.8382,-6.6333,0;3.1294,-6.0543,0;3.2611,-5.4259,0;5.24,-4.7831,0;5.7158,-5.2141,0;4.6729,-7.4437,0;8.7132,-12.2711,0;7.7863,-12.6464,0;8.4374,-12.9222,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.5875,-9.4903,0;6.6605,-9.8656,0;7.4111,-11.7194,0;8.338,-11.3442,0;3.7873,-2.0602,0;2.8362,-2.3691,0;7.9627,-10.4173,0;7.0358,-10.7925,0;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;

Duplicates CHEMBL5192104_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192104_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192104_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192104_p0.sdf

Formula	C₃₇H₃₉ClN₄OS
MW	623.25
InChIKey	WXMBUEWEYXKQBU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.77
logP	10.0916
PSA	93.18
MR	187.641
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.63741
PM7_Total_Energy_ev	-6553.61156
PM7_Electronic_Energy_ev	-72431.60451
PM7_Dipole_Debye	5.51359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	601.84
PM7_COSMO_Volue_cubic_ang	792.75
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.5785
PM7_Electronigativity_ev	4.5785
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	2.638472278162366
OPENEYE_Name	3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]thiazol-2-yl]-1-piperidyl]butyl]-1~{H}-indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(c[nH]2)CCCCN3CCC(CC3)c4nc(c(s4)CCCC)c5ccc(cc5)Oc6ccc(cc6)Cl
Canonical_SMILES	CCCCc1sc(nc1c1ccc(cc1)Oc1ccc(cc1)Cl)C1CCN(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
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
AuxInfo	1/0/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)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8653,-.5013,0;0,1.0058,0;8.715,-6.9358,0;8.8343,-8.6667,0;.868,1.5138,0;9.7178,-6.8667,0;9.8371,-8.5976,0;11.9083,-5.8506,0;13.467,-6.6128,0;12.3499,-4.9476,0;13.9085,-5.7098,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;8.2783,-7.8355,0;2.6938,-.3125,0;1.736,1.0058,0;10.284,-7.6973,0;12.4691,-6.6786,0;13.3522,-4.8726,0;7.2807,-7.9042,0;6.7488,-8.751,0;5.7073,-7.5107,0;3.881,-6.7748,0;5.5311,-6.2387,0;3.5705,-5.8187,0;5.2206,-5.2827,0;4.8598,-6.9799,0;8.2498,-12.4587,0;3.0028,-1.2636,0;7.124,-9.678,0;7.8745,-11.5318,0;3.3117,-2.2146,0;7.4993,-10.6049,0;3.6207,-3.1657,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;6.6368,-7.1373,0;2.6938,1.3169,0;4.2387,-5.0679,0;12.0298,-7.577,0;5.7773,-8.5127,0;13.7915,-3.9742,0;-.4337,1.2545,0;8.4352,-6.5214,0;8.614,-9.1156,0;.868,2.0138,0;9.9361,-6.4169,0;10.115,-9.0132,0;11.4096,-5.8857,0;13.7455,-7.028,0;12.0695,-4.5336,0;14.4074,-5.6769,0;.8677,-.9978,0;3.7858,.5023,0;3.8645,-7.2745,0;3.386,-6.8448,0;5.9729,-6.0044,0;5.8382,-6.6333,0;3.1294,-6.0543,0;3.2611,-5.4259,0;5.24,-4.7831,0;5.7158,-5.2141,0;4.6729,-7.4437,0;8.7132,-12.2711,0;7.7863,-12.6464,0;8.4374,-12.9222,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.5875,-9.4903,0;6.6605,-9.8656,0;7.4111,-11.7194,0;8.338,-11.3442,0;3.7873,-2.0602,0;2.8362,-2.3691,0;7.9627,-10.4173,0;7.0358,-10.7925,0;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;
Duplicates	CHEMBL5192104_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192104_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192104_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192104_p0.sdf