CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193785_p0 (2536329)

Formula C₃₀H₃₂F₂N₄O

MW 502.61

InChIKey LRHHBSQSPAIULE-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

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 5.86

logP 6.0207

PSA 50.16

MR 147.389

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.59499

PM7_Total_Energy_ev -6087.15158

PM7_Electronic_Energy_ev -59806.59591

PM7_Dipole_Debye 7.16099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 473.29

PM7_COSMO_Volue_cubic_ang 621.27

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 2.870571557040082

OPENEYE_Name (1~{S},3~{S},4~{R})-1-~{tert}-butyl-4-(2,4-difluorophenyl)-~{N}-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidine-3-carboxamide

SMILES c1ccc(cc1)CCn2c3ccccc3nc2NC(=O)C4CN(CC4c5ccc(cc5F)F)C(C)(C)C

Canonical_SMILES Fc1ccc(c(c1)F)[C@@H]1CN(C[C@H]1C(=O)Nc1nc2c(n1CCc1ccccc1)cccc2)C(C)(C)C

InChI 1/C30H32F2N4O/c1-30(2,3)35-18-23(22-14-13-21(31)17-25(22)32)24(19-35)28(37)34-29-33-26-11-7-8-12-27(26)36(29)16-15-20-9-5-4-6-10-20/h4-14,17,23-24H,15-16,18-19H2,1-3H3,(H,33,34,37)/f/h34H

InChI_3D 1S/C30H32F2N4O/c1-30(2,3)35-18-23(22-14-13-21(31)17-25(22)32)24(19-35)28(37)34-29-33-26-11-7-8-12-27(26)36(29)16-15-20-9-5-4-6-10-20/h4-14,17,23-24H,15-16,18-19H2,1-3H3,(H,33,34,37)/t23-,24+/m0/s1

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,7,8,9,10,11,6,28,29,12,21,22,14,17,13,23,24,18,15,16,20,19,30,36,37,31,34,33,32,35/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;;s6;d7s8;d9;d10s15;s11d12;s12d13;;;;;s13s21;s20s22s23;;;;s14;s28;s25s26s27;s15d19;s16s19s29;s21s22s30;s19s20;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;/rC:4.2423,6.0819,0;4.9135,5.3407,0;3.2635,5.8769,0;;0,1.0058,0;5.6576,-1.4994,0;4.6029,4.3847,0;2.9528,4.9209,0;.868,-.4979,0;.868,1.5137,0;5.3495,-2.4508,0;6.9986,-2.9902,0;6.6412,-1.2924,0;3.621,4.1699,0;1.736,-.0013,0;1.736,1.0058,0;6.015,-3.1972,0;7.3167,-2.0367,0;3.2858,.5022,0;5.5357,1.3684,0;8.0946,-.0325,0;8.2651,1.5783,0;7.1803,.3725,0;7.2857,1.3685,0;11.5013,.4145,0;10.6139,1.5155,0;10.4003,-.473,0;3.3119,3.2189,0;3.0029,2.2678,0;10.5071,.5213,0;2.6938,-.3126,0;2.6938,1.3168,0;8.7671,.7081,0;5.0358,.5023,0;5.0357,2.2344,0;5.7027,-4.1472,0;8.2953,-1.8307,0;4.3968,6.5574,0;5.4025,5.4453,0;2.9295,6.2489,0;-.4327,-.2506,0;-.4337,1.2545,0;5.3232,-1.1277,0;4.9385,4.0141,0;2.4634,4.8184,0;.8677,-.9979,0;.868,2.0137,0;4.8602,-2.5538,0;7.3314,-3.3634,0;7.8445,-.4654,0;8.4984,-.3272,0;8.7218,1.7818,0;8.1101,2.0537,0;6.6912,.4764,0;7.2331,1.8657,0;11.4479,-.0827,0;11.5547,.9116,0;11.9985,.3611,0;10.1167,1.5689,0;11.111,1.4622,0;10.6672,2.0127,0;9.9031,-.4196,0;10.8974,-.5264,0;10.3469,-.9702,0;3.7874,3.0644,0;2.8364,3.3734,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2858,.0693,0;

Duplicates CHEMBL5193785_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193785_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193785_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193785_p0.sdf

Formula	C₃₀H₃₂F₂N₄O
MW	502.61
InChIKey	LRHHBSQSPAIULE-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
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	5.86
logP	6.0207
PSA	50.16
MR	147.389
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.59499
PM7_Total_Energy_ev	-6087.15158
PM7_Electronic_Energy_ev	-59806.59591
PM7_Dipole_Debye	7.16099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	473.29
PM7_COSMO_Volue_cubic_ang	621.27
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	2.870571557040082
OPENEYE_Name	(1~{S},3~{S},4~{R})-1-~{tert}-butyl-4-(2,4-difluorophenyl)-~{N}-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidine-3-carboxamide
SMILES	c1ccc(cc1)CCn2c3ccccc3nc2NC(=O)C4CN(CC4c5ccc(cc5F)F)C(C)(C)C
Canonical_SMILES	Fc1ccc(c(c1)F)[C@@H]1CN(C[C@H]1C(=O)Nc1nc2c(n1CCc1ccccc1)cccc2)C(C)(C)C
InChI	1/C30H32F2N4O/c1-30(2,3)35-18-23(22-14-13-21(31)17-25(22)32)24(19-35)28(37)34-29-33-26-11-7-8-12-27(26)36(29)16-15-20-9-5-4-6-10-20/h4-14,17,23-24H,15-16,18-19H2,1-3H3,(H,33,34,37)/f/h34H
InChI_3D	1S/C30H32F2N4O/c1-30(2,3)35-18-23(22-14-13-21(31)17-25(22)32)24(19-35)28(37)34-29-33-26-11-7-8-12-27(26)36(29)16-15-20-9-5-4-6-10-20/h4-14,17,23-24H,15-16,18-19H2,1-3H3,(H,33,34,37)/t23-,24+/m0/s1
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,7,8,9,10,11,6,28,29,12,21,22,14,17,13,23,24,18,15,16,20,19,30,36,37,31,34,33,32,35/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;;s6;d7s8;d9;d10s15;s11d12;s12d13;;;;;s13s21;s20s22s23;;;;s14;s28;s25s26s27;s15d19;s16s19s29;s21s22s30;s19s20;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;/rC:4.2423,6.0819,0;4.9135,5.3407,0;3.2635,5.8769,0;;0,1.0058,0;5.6576,-1.4994,0;4.6029,4.3847,0;2.9528,4.9209,0;.868,-.4979,0;.868,1.5137,0;5.3495,-2.4508,0;6.9986,-2.9902,0;6.6412,-1.2924,0;3.621,4.1699,0;1.736,-.0013,0;1.736,1.0058,0;6.015,-3.1972,0;7.3167,-2.0367,0;3.2858,.5022,0;5.5357,1.3684,0;8.0946,-.0325,0;8.2651,1.5783,0;7.1803,.3725,0;7.2857,1.3685,0;11.5013,.4145,0;10.6139,1.5155,0;10.4003,-.473,0;3.3119,3.2189,0;3.0029,2.2678,0;10.5071,.5213,0;2.6938,-.3126,0;2.6938,1.3168,0;8.7671,.7081,0;5.0358,.5023,0;5.0357,2.2344,0;5.7027,-4.1472,0;8.2953,-1.8307,0;4.3968,6.5574,0;5.4025,5.4453,0;2.9295,6.2489,0;-.4327,-.2506,0;-.4337,1.2545,0;5.3232,-1.1277,0;4.9385,4.0141,0;2.4634,4.8184,0;.8677,-.9979,0;.868,2.0137,0;4.8602,-2.5538,0;7.3314,-3.3634,0;7.8445,-.4654,0;8.4984,-.3272,0;8.7218,1.7818,0;8.1101,2.0537,0;6.6912,.4764,0;7.2331,1.8657,0;11.4479,-.0827,0;11.5547,.9116,0;11.9985,.3611,0;10.1167,1.5689,0;11.111,1.4622,0;10.6672,2.0127,0;9.9031,-.4196,0;10.8974,-.5264,0;10.3469,-.9702,0;3.7874,3.0644,0;2.8364,3.3734,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2858,.0693,0;
Duplicates	CHEMBL5193785_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193785_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193785_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193785_p0.sdf