CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188606_p0 (2530593)

Formula C₃₇H₄₀ClN₅O

MW 606.21

InChIKey LGHQJOINPWCINO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.85

logP 9.15378

PSA 69.87

MR 183.655

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.39456

PM7_Total_Energy_ev -6576.18786

PM7_Electronic_Energy_ev -68356.84651

PM7_Dipole_Debye 5.0286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 627.91

PM7_COSMO_Volue_cubic_ang 766.7

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 2.6636682242990655

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

SMILES C(#N)c1ccc2c(c1)c(c[nH]2)CCCCN3CCC(CC3)c4cn(c(n4)CCCC)c5ccc(cc5)Oc6ccc(cc6)Cl

Canonical_SMILES CCCCc1nc(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)C1CCN(CC1)CCCCc1c[nH]c2c1cc(C#N)cc2

InChI 1/C37H40ClN5O/c1-2-3-7-37-41-36(26-43(37)31-11-15-33(16-12-31)44-32-13-9-30(38)10-14-32)28-18-21-42(22-19-28)20-5-4-6-29-25-40-35-17-8-27(24-39)23-34(29)35/h8-17,23,25-26,28,40H,2-7,18-22H2,1H3

InChI_3D 1S/C37H40ClN5O/c1-2-3-7-37-41-36(26-43(37)31-11-15-33(16-12-31)44-32-13-9-30(38)10-14-32)28-18-21-42(22-19-28)20-5-4-6-29-25-40-35-17-8-27(24-39)23-34(29)35/h8-17,23,25-26,28,40H,2-7,18-22H2,1H3

AuxInfo 1/0/N:30,33,35,34,36,31,32,2,10,11,4,5,8,9,6,7,3,25,26,37,27,28,12,1,13,14,15,29,17,22,19,21,20,16,18,23,24,44,38,40,39,42,41,43/E:(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s9;;;;s1s2d12;s12;d13s16;s3d16;s4d5;s6d7;s8d9;s10d11;d14;;;;s25;s26;s23s25s26;;s17;s24;s30;s31;s32s33;s34;s36;t1;s23d24;s13s18;s14s19s24;s27s28s37;s20s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;.868,1.5138,0;9.3484,-7.3277,0;9.4726,-9.0582,0;10.351,-7.2557,0;10.4752,-8.9862,0;12.5386,-6.2333,0;14.0994,-6.991,0;12.9776,-5.3291,0;14.5384,-6.0868,0;.868,-.4978,0;3.2858,.5023,0;7.271,-7.5363,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.9143,-8.2286,0;10.9195,-8.0846,0;13.1017,-7.0597,0;13.9797,-5.2512,0;6.3429,-7.9088,0;7.3845,-9.1519,0;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;8.8792,-12.8622,0;3.0028,-1.2636,0;7.7582,-10.0795,0;8.5055,-11.9346,0;3.3117,-2.2146,0;8.1318,-11.0071,0;3.6207,-3.1657,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;6.4131,-8.9077,0;2.6938,1.3169,0;7.9168,-8.3001,0;4.2387,-5.0679,0;12.665,-7.9593,0;14.4164,-4.3516,0;-.4337,1.2545,0;.868,2.0138,0;9.0674,-6.9141,0;9.2536,-9.5077,0;10.568,-6.8053,0;10.7544,-9.4011,0;12.0399,-6.2699,0;14.3792,-7.4055,0;12.696,-4.9159,0;15.0372,-6.0524,0;.8677,-.9978,0;3.7858,.5023,0;7.3917,-7.0511,0;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;9.3429,-12.6754,0;8.4154,-13.049,0;9.066,-13.326,0;3.4783,-1.1091,0;2.5272,-1.4181,0;8.222,-9.8927,0;7.2944,-10.2663,0;8.0417,-12.1215,0;8.9693,-11.7478,0;3.7873,-2.0602,0;2.8362,-2.3691,0;8.5956,-10.8202,0;7.6681,-11.1939,0;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 CHEMBL5188606_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188606_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188606_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188606_p0.sdf

Formula	C₃₇H₄₀ClN₅O
MW	606.21
InChIKey	LGHQJOINPWCINO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.85
logP	9.15378
PSA	69.87
MR	183.655
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.39456
PM7_Total_Energy_ev	-6576.18786
PM7_Electronic_Energy_ev	-68356.84651
PM7_Dipole_Debye	5.0286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	627.91
PM7_COSMO_Volue_cubic_ang	766.7
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	2.6636682242990655
OPENEYE_Name	3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]-1-piperidyl]butyl]-1~{H}-indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(c[nH]2)CCCCN3CCC(CC3)c4cn(c(n4)CCCC)c5ccc(cc5)Oc6ccc(cc6)Cl
Canonical_SMILES	CCCCc1nc(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)C1CCN(CC1)CCCCc1c[nH]c2c1cc(C#N)cc2
InChI	1/C37H40ClN5O/c1-2-3-7-37-41-36(26-43(37)31-11-15-33(16-12-31)44-32-13-9-30(38)10-14-32)28-18-21-42(22-19-28)20-5-4-6-29-25-40-35-17-8-27(24-39)23-34(29)35/h8-17,23,25-26,28,40H,2-7,18-22H2,1H3
InChI_3D	1S/C37H40ClN5O/c1-2-3-7-37-41-36(26-43(37)31-11-15-33(16-12-31)44-32-13-9-30(38)10-14-32)28-18-21-42(22-19-28)20-5-4-6-29-25-40-35-17-8-27(24-39)23-34(29)35/h8-17,23,25-26,28,40H,2-7,18-22H2,1H3
AuxInfo	1/0/N:30,33,35,34,36,31,32,2,10,11,4,5,8,9,6,7,3,25,26,37,27,28,12,1,13,14,15,29,17,22,19,21,20,16,18,23,24,44,38,40,39,42,41,43/E:(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s9;;;;s1s2d12;s12;d13s16;s3d16;s4d5;s6d7;s8d9;s10d11;d14;;;;s25;s26;s23s25s26;;s17;s24;s30;s31;s32s33;s34;s36;t1;s23d24;s13s18;s14s19s24;s27s28s37;s20s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;.868,1.5138,0;9.3484,-7.3277,0;9.4726,-9.0582,0;10.351,-7.2557,0;10.4752,-8.9862,0;12.5386,-6.2333,0;14.0994,-6.991,0;12.9776,-5.3291,0;14.5384,-6.0868,0;.868,-.4978,0;3.2858,.5023,0;7.271,-7.5363,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.9143,-8.2286,0;10.9195,-8.0846,0;13.1017,-7.0597,0;13.9797,-5.2512,0;6.3429,-7.9088,0;7.3845,-9.1519,0;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;8.8792,-12.8622,0;3.0028,-1.2636,0;7.7582,-10.0795,0;8.5055,-11.9346,0;3.3117,-2.2146,0;8.1318,-11.0071,0;3.6207,-3.1657,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;6.4131,-8.9077,0;2.6938,1.3169,0;7.9168,-8.3001,0;4.2387,-5.0679,0;12.665,-7.9593,0;14.4164,-4.3516,0;-.4337,1.2545,0;.868,2.0138,0;9.0674,-6.9141,0;9.2536,-9.5077,0;10.568,-6.8053,0;10.7544,-9.4011,0;12.0399,-6.2699,0;14.3792,-7.4055,0;12.696,-4.9159,0;15.0372,-6.0524,0;.8677,-.9978,0;3.7858,.5023,0;7.3917,-7.0511,0;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;9.3429,-12.6754,0;8.4154,-13.049,0;9.066,-13.326,0;3.4783,-1.1091,0;2.5272,-1.4181,0;8.222,-9.8927,0;7.2944,-10.2663,0;8.0417,-12.1215,0;8.9693,-11.7478,0;3.7873,-2.0602,0;2.8362,-2.3691,0;8.5956,-10.8202,0;7.6681,-11.1939,0;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	CHEMBL5188606_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188606_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188606_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188606_p0.sdf