CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191418_p0 (2533737)

Formula C₃₅H₃₆ClN₅O

MW 578.16

InChIKey UNGCJSVLAMOZAY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 10

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 7.86

logP 8.37358

PSA 69.87

MR 174.041

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.08249

PM7_Total_Energy_ev -6276.30977

PM7_Electronic_Energy_ev -58905.71581

PM7_Dipole_Debye 4.31295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 618.81

PM7_COSMO_Volue_cubic_ang 706.7

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -4.621

PM7_Electronigativity_ev 4.621

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 2.7681670987814364

OPENEYE_Name 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethyl-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)CC)c5ccc(cc5)Oc6ccc(cc6)Cl

Canonical_SMILES CCc1nc(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)C1CCN(CC1)CCCCc1c[nH]c2c1cc(C#N)cc2

InChI 1/C35H36ClN5O/c1-2-35-39-34(24-41(35)29-9-13-31(14-10-29)42-30-11-7-28(36)8-12-30)26-16-19-40(20-17-26)18-4-3-5-27-23-38-33-15-6-25(22-37)21-32(27)33/h6-15,21,23-24,26,38H,2-5,16-20H2,1H3

InChI_3D 1S/C35H36ClN5O/c1-2-35-39-34(24-41(35)29-9-13-31(14-10-29)42-30-11-7-28(36)8-12-30)26-16-19-40(20-17-26)18-4-3-5-27-23-38-33-15-6-25(22-37)21-32(27)33/h6-15,21,23-24,26,38H,2-5,16-20H2,1H3

AuxInfo 1/0/N:30,32,33,34,31,2,10,11,4,5,8,9,6,7,3,25,26,35,27,28,12,1,13,14,15,29,17,22,19,21,20,16,18,23,24,42,36,38,37,40,39,41/E:(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s9;;;;s1s2d12;s12;d13s16;s3d16;s4d5;s6d7;s8d9;s10d11;d14;;;;s25;s26;s23s25s26;;s17;s24s30;s31;s33;s34;t1;s23d24;s13s18;s14s19s24;s27s28s35;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;s38;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;5.5857,-10.7642,0;3.9039,-11.1903,0;5.8326,-11.7386,0;4.1507,-12.1647,0;7.2231,-13.7127,0;6.7512,-15.3823,0;8.1904,-13.9862,0;7.7185,-15.6557,0;.868,-.4978,0;3.2858,.5023,0;5.0156,-8.7557,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.6226,-10.495,0;5.1164,-12.4438,0;6.5084,-14.4122,0;8.443,-14.959,0;4.4861,-7.9074,0;3.445,-9.1511,0;5.5311,-6.2387,0;3.881,-6.7748,0;5.2206,-5.2827,0;3.5705,-5.8187,0;4.8598,-6.9799,0;1.7499,-10.2125,0;3.0028,-1.2636,0;2.5975,-9.6818,0;3.3117,-2.2146,0;3.6207,-3.1657,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;3.5149,-8.1519,0;2.6938,1.3169,0;4.377,-9.5256,0;4.2387,-5.0679,0;5.5461,-14.1402,0;9.4053,-15.2311,0;-.4337,1.2545,0;.868,2.0138,0;5.9436,-10.415,0;3.4229,-11.0536,0;6.3142,-11.8732,0;3.7914,-12.5123,0;7.0996,-13.2282,0;6.3923,-15.7305,0;8.5478,-13.6364,0;7.8399,-16.1408,0;.8677,-.9978,0;3.7858,.5023,0;5.5145,-8.7893,0;5.8382,-6.6333,0;5.9729,-6.0044,0;3.386,-6.8448,0;3.8645,-7.2745,0;5.7158,-5.2141,0;5.24,-4.7831,0;3.2611,-5.4259,0;3.1294,-6.0543,0;5.2836,-7.2453,0;2.0153,-10.6362,0;1.4846,-9.7887,0;1.3261,-10.4778,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8628,-10.1055,0;2.3321,-9.258,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4541,-4.2713,0;4.4052,-3.9623,0;2.8483,1.7924,0;

Duplicates CHEMBL5191418_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191418_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191418_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191418_p0.sdf

Formula	C₃₅H₃₆ClN₅O
MW	578.16
InChIKey	UNGCJSVLAMOZAY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	10
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	7.86
logP	8.37358
PSA	69.87
MR	174.041
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.08249
PM7_Total_Energy_ev	-6276.30977
PM7_Electronic_Energy_ev	-58905.71581
PM7_Dipole_Debye	4.31295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	618.81
PM7_COSMO_Volue_cubic_ang	706.7
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-4.621
PM7_Electronigativity_ev	4.621
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	2.7681670987814364
OPENEYE_Name	3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethyl-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)CC)c5ccc(cc5)Oc6ccc(cc6)Cl
Canonical_SMILES	CCc1nc(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)C1CCN(CC1)CCCCc1c[nH]c2c1cc(C#N)cc2
InChI	1/C35H36ClN5O/c1-2-35-39-34(24-41(35)29-9-13-31(14-10-29)42-30-11-7-28(36)8-12-30)26-16-19-40(20-17-26)18-4-3-5-27-23-38-33-15-6-25(22-37)21-32(27)33/h6-15,21,23-24,26,38H,2-5,16-20H2,1H3
InChI_3D	1S/C35H36ClN5O/c1-2-35-39-34(24-41(35)29-9-13-31(14-10-29)42-30-11-7-28(36)8-12-30)26-16-19-40(20-17-26)18-4-3-5-27-23-38-33-15-6-25(22-37)21-32(27)33/h6-15,21,23-24,26,38H,2-5,16-20H2,1H3
AuxInfo	1/0/N:30,32,33,34,31,2,10,11,4,5,8,9,6,7,3,25,26,35,27,28,12,1,13,14,15,29,17,22,19,21,20,16,18,23,24,42,36,38,37,40,39,41/E:(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s9;;;;s1s2d12;s12;d13s16;s3d16;s4d5;s6d7;s8d9;s10d11;d14;;;;s25;s26;s23s25s26;;s17;s24s30;s31;s33;s34;t1;s23d24;s13s18;s14s19s24;s27s28s35;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;s38;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;5.5857,-10.7642,0;3.9039,-11.1903,0;5.8326,-11.7386,0;4.1507,-12.1647,0;7.2231,-13.7127,0;6.7512,-15.3823,0;8.1904,-13.9862,0;7.7185,-15.6557,0;.868,-.4978,0;3.2858,.5023,0;5.0156,-8.7557,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.6226,-10.495,0;5.1164,-12.4438,0;6.5084,-14.4122,0;8.443,-14.959,0;4.4861,-7.9074,0;3.445,-9.1511,0;5.5311,-6.2387,0;3.881,-6.7748,0;5.2206,-5.2827,0;3.5705,-5.8187,0;4.8598,-6.9799,0;1.7499,-10.2125,0;3.0028,-1.2636,0;2.5975,-9.6818,0;3.3117,-2.2146,0;3.6207,-3.1657,0;3.9297,-4.1168,0;-1.7306,-1.0025,0;3.5149,-8.1519,0;2.6938,1.3169,0;4.377,-9.5256,0;4.2387,-5.0679,0;5.5461,-14.1402,0;9.4053,-15.2311,0;-.4337,1.2545,0;.868,2.0138,0;5.9436,-10.415,0;3.4229,-11.0536,0;6.3142,-11.8732,0;3.7914,-12.5123,0;7.0996,-13.2282,0;6.3923,-15.7305,0;8.5478,-13.6364,0;7.8399,-16.1408,0;.8677,-.9978,0;3.7858,.5023,0;5.5145,-8.7893,0;5.8382,-6.6333,0;5.9729,-6.0044,0;3.386,-6.8448,0;3.8645,-7.2745,0;5.7158,-5.2141,0;5.24,-4.7831,0;3.2611,-5.4259,0;3.1294,-6.0543,0;5.2836,-7.2453,0;2.0153,-10.6362,0;1.4846,-9.7887,0;1.3261,-10.4778,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8628,-10.1055,0;2.3321,-9.258,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4541,-4.2713,0;4.4052,-3.9623,0;2.8483,1.7924,0;
Duplicates	CHEMBL5191418_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191418_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191418_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191418_p0.sdf