CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194592_p0 (2537209)

Formula C₃₄H₃₄ClN₅O

MW 564.13

InChIKey OWLMRISRKJELDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 9

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 7.77

logP 8.33108

PSA 69.87

MR 169.234

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.70631

PM7_Total_Energy_ev -6126.30791

PM7_Electronic_Energy_ev -59768.67571

PM7_Dipole_Debye 8.13899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 594.05

PM7_COSMO_Volue_cubic_ang 688.66

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 2.7769076824583867

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

SMILES C(#N)c1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)c4cn(c(n4)CCCC)c5ccc(cc5)Oc6ccc(cc6)Cl

Canonical_SMILES CCCCc1nc(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)C1CCN(CC1)Cc1c[nH]c2c1cc(C#N)cc2

InChI 1/C34H34ClN5O/c1-2-3-4-34-38-33(23-40(34)28-8-12-30(13-9-28)41-29-10-6-27(35)7-11-29)25-15-17-39(18-16-25)22-26-21-37-32-14-5-24(20-36)19-31(26)32/h5-14,19,21,23,25,37H,2-4,15-18,22H2,1H3

InChI_3D 1S/C34H34ClN5O/c1-2-3-4-34-38-33(23-40(34)28-8-12-30(13-9-28)41-29-10-6-27(35)7-11-29)25-15-17-39(18-16-25)22-26-21-37-32-14-5-24(20-36)19-31(26)32/h5-14,19,21,23,25,37H,2-4,15-18,22H2,1H3

AuxInfo 1/0/N:30,33,34,32,2,10,11,4,5,8,9,6,7,3,25,26,27,28,12,1,13,31,14,15,29,17,22,19,21,20,16,18,23,24,41,35,37,36,39,38,40/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s9;;;;s1s2d12;s12;d13s16;s3d16;s4d5;s6d7;s8d9;s10d11;d14;;;;s25;s26;s23s25s26;;s17;s24;s30;s32s33;t1;s23d24;s13s18;s14s19s24;s27s28s31;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;s37;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;7.7858,-4.0764,0;7.9101,-5.8069,0;8.7885,-4.0044,0;8.9127,-5.7349,0;10.9761,-2.982,0;12.5369,-3.7397,0;11.415,-2.0778,0;12.9759,-2.8355,0;.868,-.4978,0;3.2858,.5023,0;5.7085,-4.285,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.3517,-4.9773,0;9.357,-4.8333,0;11.5392,-3.8084,0;12.4172,-1.9999,0;4.7804,-4.6575,0;5.822,-5.9006,0;2.9541,-3.9216,0;4.6042,-3.3855,0;2.6436,-2.9655,0;4.2937,-2.4295,0;3.9329,-4.1267,0;7.3166,-9.6109,0;3.0028,-1.2636,0;6.1956,-6.8282,0;6.943,-8.6833,0;6.5693,-7.7558,0;-1.7306,-1.0025,0;4.8506,-5.6564,0;2.6938,1.3169,0;6.3543,-5.0488,0;3.3117,-2.2146,0;11.1025,-4.708,0;12.8539,-1.1003,0;-.4337,1.2545,0;.868,2.0138,0;7.5049,-3.6628,0;7.691,-6.2564,0;9.0055,-3.554,0;9.1918,-6.1498,0;10.4774,-3.0186,0;12.8166,-4.1542,0;11.1335,-1.6646,0;13.4747,-2.8011,0;.8677,-.9978,0;3.7858,.5023,0;5.8291,-3.7998,0;2.9376,-4.4213,0;2.4591,-3.9916,0;5.0459,-3.1512,0;4.9113,-3.7801,0;2.2025,-3.2011,0;2.3342,-2.5727,0;4.3131,-1.9298,0;4.7889,-2.3609,0;3.746,-4.5904,0;7.7804,-9.4241,0;6.8528,-9.7977,0;7.5035,-10.0747,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.6594,-6.6414,0;5.7318,-7.015,0;6.4792,-8.8702,0;7.4067,-8.4965,0;7.0331,-7.5689,0;6.1055,-7.9426,0;2.8483,1.7924,0;

Duplicates CHEMBL5194592_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194592_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194592_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194592_p0.sdf

Formula	C₃₄H₃₄ClN₅O
MW	564.13
InChIKey	OWLMRISRKJELDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	9
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	7.77
logP	8.33108
PSA	69.87
MR	169.234
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.70631
PM7_Total_Energy_ev	-6126.30791
PM7_Electronic_Energy_ev	-59768.67571
PM7_Dipole_Debye	8.13899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	594.05
PM7_COSMO_Volue_cubic_ang	688.66
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	2.7769076824583867
OPENEYE_Name	3-[[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]-1-piperidyl]methyl]-1~{H}-indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)c4cn(c(n4)CCCC)c5ccc(cc5)Oc6ccc(cc6)Cl
Canonical_SMILES	CCCCc1nc(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)C1CCN(CC1)Cc1c[nH]c2c1cc(C#N)cc2
InChI	1/C34H34ClN5O/c1-2-3-4-34-38-33(23-40(34)28-8-12-30(13-9-28)41-29-10-6-27(35)7-11-29)25-15-17-39(18-16-25)22-26-21-37-32-14-5-24(20-36)19-31(26)32/h5-14,19,21,23,25,37H,2-4,15-18,22H2,1H3
InChI_3D	1S/C34H34ClN5O/c1-2-3-4-34-38-33(23-40(34)28-8-12-30(13-9-28)41-29-10-6-27(35)7-11-29)25-15-17-39(18-16-25)22-26-21-37-32-14-5-24(20-36)19-31(26)32/h5-14,19,21,23,25,37H,2-4,15-18,22H2,1H3
AuxInfo	1/0/N:30,33,34,32,2,10,11,4,5,8,9,6,7,3,25,26,27,28,12,1,13,31,14,15,29,17,22,19,21,20,16,18,23,24,41,35,37,36,39,38,40/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s9;;;;s1s2d12;s12;d13s16;s3d16;s4d5;s6d7;s8d9;s10d11;d14;;;;s25;s26;s23s25s26;;s17;s24;s30;s32s33;t1;s23d24;s13s18;s14s19s24;s27s28s31;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;s37;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;7.7858,-4.0764,0;7.9101,-5.8069,0;8.7885,-4.0044,0;8.9127,-5.7349,0;10.9761,-2.982,0;12.5369,-3.7397,0;11.415,-2.0778,0;12.9759,-2.8355,0;.868,-.4978,0;3.2858,.5023,0;5.7085,-4.285,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.3517,-4.9773,0;9.357,-4.8333,0;11.5392,-3.8084,0;12.4172,-1.9999,0;4.7804,-4.6575,0;5.822,-5.9006,0;2.9541,-3.9216,0;4.6042,-3.3855,0;2.6436,-2.9655,0;4.2937,-2.4295,0;3.9329,-4.1267,0;7.3166,-9.6109,0;3.0028,-1.2636,0;6.1956,-6.8282,0;6.943,-8.6833,0;6.5693,-7.7558,0;-1.7306,-1.0025,0;4.8506,-5.6564,0;2.6938,1.3169,0;6.3543,-5.0488,0;3.3117,-2.2146,0;11.1025,-4.708,0;12.8539,-1.1003,0;-.4337,1.2545,0;.868,2.0138,0;7.5049,-3.6628,0;7.691,-6.2564,0;9.0055,-3.554,0;9.1918,-6.1498,0;10.4774,-3.0186,0;12.8166,-4.1542,0;11.1335,-1.6646,0;13.4747,-2.8011,0;.8677,-.9978,0;3.7858,.5023,0;5.8291,-3.7998,0;2.9376,-4.4213,0;2.4591,-3.9916,0;5.0459,-3.1512,0;4.9113,-3.7801,0;2.2025,-3.2011,0;2.3342,-2.5727,0;4.3131,-1.9298,0;4.7889,-2.3609,0;3.746,-4.5904,0;7.7804,-9.4241,0;6.8528,-9.7977,0;7.5035,-10.0747,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.6594,-6.6414,0;5.7318,-7.015,0;6.4792,-8.8702,0;7.4067,-8.4965,0;7.0331,-7.5689,0;6.1055,-7.9426,0;2.8483,1.7924,0;
Duplicates	CHEMBL5194592_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194592_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194592_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194592_p0.sdf