CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197946_p0 (2540852)

Formula C₂₈H₃₂FN₅O

MW 473.59

InChIKey ZLCKIJPMYGSMRB-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 5.5256

PSA 68.34

MR 143.668

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.72264

PM7_Total_Energy_ev -5561.64566

PM7_Electronic_Energy_ev -52980.12441

PM7_Dipole_Debye 4.55856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.594

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 465.64

PM7_COSMO_Volue_cubic_ang 584

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 7.594

PM7_Energy_Gap_ev 7.143

PM7_Global_Hardness_ev 3.5715

PM7_Global_Softness_ev 0.2799944001119978

PM7_Chemical_Potential_ev -4.0225

PM7_Electronigativity_ev 4.0225

PM7_Back_Donation_Energy_ev -0.892875

PM7_Electrophilicity_ev 2.26522557048859

OPENEYE_Name 3-[(4-fluorophenyl)methyl]-~{N}2-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]benzimidazole-2,5-diamine

SMILES c1cc(ccc1CCN2CCC(CC2)Nc3nc4ccc(cc4n3Cc5ccc(cc5)F)N)OC

Canonical_SMILES COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cc(cc2)N

InChI 1/C28H32FN5O/c1-35-25-9-4-20(5-10-25)12-15-33-16-13-24(14-17-33)31-28-32-26-11-8-23(30)18-27(26)34(28)19-21-2-6-22(29)7-3-21/h2-11,18,24H,12-17,19,30H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C28H32FN5O/c1-35-25-9-4-20(5-10-25)12-15-33-16-13-24(14-17-33)31-28-32-26-11-8-23(30)18-27(26)34(28)19-21-2-6-22(29)7-3-21/h2-11,18,24H,12-17,19,30H2,1H3,(H,31,32)

AuxInfo 1/1/N:25,3,4,1,2,9,10,6,7,8,5,26,20,21,28,22,23,11,27,12,13,18,16,24,17,14,15,19,35,32,33,29,31,30,34/E:(2,3)(4,5)(6,7)(9,10)(13,14)(16,17)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d5;d1;s2;d3;s4;;s1d2;s3d4;s5;s11d14;s6d11;s7d8;s9d10;;;;s20;s21;s20s21;;s12;s13;s26;s14d19;s15s19s27;s22s23s28;s16;s19s24;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s32;s33;/rC:9.6624,-3.0672,0;10.2573,-1.4373,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;;10.6067,-3.4118,0;11.2016,-1.782,0;2.9513,4.9161,0;4.6013,4.3799,0;.868,1.5137,0;9.4925,-2.0817,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;11.3811,-2.771,0;3.9332,5.1309,0;3.2858,.5022,0;4.9557,-1.3492,0;5.5506,.2806,0;5.9,-1.6939,0;6.4949,-.0641,0;4.7859,-.3637,0;13.0871,-2.4718,0;8.5531,-1.7388,0;3.0028,2.2678,0;7.6138,-1.3959,0;2.6938,-.3126,0;2.6938,1.3168,0;6.6744,-1.0531,0;-.8675,1.5033,0;4.2858,.5023,0;12.3204,-3.1139,0;4.2423,6.0819,0;9.2786,-3.3877,0;10.1702,-.945,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;-.4327,-.2506,0;10.6916,-3.9046,0;11.5839,-1.4598,0;2.6156,5.2867,0;5.0907,4.4824,0;.868,2.0137,0;4.4558,-1.3478,0;4.868,-1.8415,0;5.8006,.7136,0;5.1673,.6016,0;5.6488,-2.1262,0;6.2815,-2.0171,0;6.9949,-.0625,0;6.5812,.4284,0;4.3157,-.5339,0;12.766,-2.0885,0;13.4081,-2.8551,0;13.4704,-2.1507,0;8.3817,-2.2085,0;8.7246,-1.2691,0;3.4784,2.1133,0;2.5273,2.4224,0;7.7852,-.9262,0;7.4423,-1.8656,0;-1.2998,1.252,0;-.8689,2.0033,0;4.5358,.9353,0;

Duplicates CHEMBL5197946_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197946_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197946_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197946_p0.sdf

Formula	C₂₈H₃₂FN₅O
MW	473.59
InChIKey	ZLCKIJPMYGSMRB-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	5.5256
PSA	68.34
MR	143.668
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.72264
PM7_Total_Energy_ev	-5561.64566
PM7_Electronic_Energy_ev	-52980.12441
PM7_Dipole_Debye	4.55856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.594
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	465.64
PM7_COSMO_Volue_cubic_ang	584
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	7.594
PM7_Energy_Gap_ev	7.143
PM7_Global_Hardness_ev	3.5715
PM7_Global_Softness_ev	0.2799944001119978
PM7_Chemical_Potential_ev	-4.0225
PM7_Electronigativity_ev	4.0225
PM7_Back_Donation_Energy_ev	-0.892875
PM7_Electrophilicity_ev	2.26522557048859
OPENEYE_Name	3-[(4-fluorophenyl)methyl]-~{N}2-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]benzimidazole-2,5-diamine
SMILES	c1cc(ccc1CCN2CCC(CC2)Nc3nc4ccc(cc4n3Cc5ccc(cc5)F)N)OC
Canonical_SMILES	COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cc(cc2)N
InChI	1/C28H32FN5O/c1-35-25-9-4-20(5-10-25)12-15-33-16-13-24(14-17-33)31-28-32-26-11-8-23(30)18-27(26)34(28)19-21-2-6-22(29)7-3-21/h2-11,18,24H,12-17,19,30H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H32FN5O/c1-35-25-9-4-20(5-10-25)12-15-33-16-13-24(14-17-33)31-28-32-26-11-8-23(30)18-27(26)34(28)19-21-2-6-22(29)7-3-21/h2-11,18,24H,12-17,19,30H2,1H3,(H,31,32)
AuxInfo	1/1/N:25,3,4,1,2,9,10,6,7,8,5,26,20,21,28,22,23,11,27,12,13,18,16,24,17,14,15,19,35,32,33,29,31,30,34/E:(2,3)(4,5)(6,7)(9,10)(13,14)(16,17)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d5;d1;s2;d3;s4;;s1d2;s3d4;s5;s11d14;s6d11;s7d8;s9d10;;;;s20;s21;s20s21;;s12;s13;s26;s14d19;s15s19s27;s22s23s28;s16;s19s24;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s32;s33;/rC:9.6624,-3.0672,0;10.2573,-1.4373,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;;10.6067,-3.4118,0;11.2016,-1.782,0;2.9513,4.9161,0;4.6013,4.3799,0;.868,1.5137,0;9.4925,-2.0817,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;11.3811,-2.771,0;3.9332,5.1309,0;3.2858,.5022,0;4.9557,-1.3492,0;5.5506,.2806,0;5.9,-1.6939,0;6.4949,-.0641,0;4.7859,-.3637,0;13.0871,-2.4718,0;8.5531,-1.7388,0;3.0028,2.2678,0;7.6138,-1.3959,0;2.6938,-.3126,0;2.6938,1.3168,0;6.6744,-1.0531,0;-.8675,1.5033,0;4.2858,.5023,0;12.3204,-3.1139,0;4.2423,6.0819,0;9.2786,-3.3877,0;10.1702,-.945,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;-.4327,-.2506,0;10.6916,-3.9046,0;11.5839,-1.4598,0;2.6156,5.2867,0;5.0907,4.4824,0;.868,2.0137,0;4.4558,-1.3478,0;4.868,-1.8415,0;5.8006,.7136,0;5.1673,.6016,0;5.6488,-2.1262,0;6.2815,-2.0171,0;6.9949,-.0625,0;6.5812,.4284,0;4.3157,-.5339,0;12.766,-2.0885,0;13.4081,-2.8551,0;13.4704,-2.1507,0;8.3817,-2.2085,0;8.7246,-1.2691,0;3.4784,2.1133,0;2.5273,2.4224,0;7.7852,-.9262,0;7.4423,-1.8656,0;-1.2998,1.252,0;-.8689,2.0033,0;4.5358,.9353,0;
Duplicates	CHEMBL5197946_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197946_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197946_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197946_p0.sdf