CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198053_p0 (2540959)

Formula C₂₈H₃₁FN₄O

MW 458.58

InChIKey VNFXDBOCOMHCKP-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.31

logP 6.2091

PSA 51.11

MR 135.254

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.79916

PM7_Total_Energy_ev -5361.97657

PM7_Electronic_Energy_ev -47435.11184

PM7_Dipole_Debye 5.75768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.233

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 482.3

PM7_COSMO_Volue_cubic_ang 566.2

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 8.233

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 2.4585203785040695

OPENEYE_Name ~{N}4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-~{N}1-[(4-methoxyphenyl)methyl]cyclohexane-1,4-diamine

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)NC4CCC(CC4)NCc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)CN[C@@H]1CC[C@H](CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2

InChI 1/C28H31FN4O/c1-34-25-16-8-20(9-17-25)18-30-23-12-14-24(15-13-23)31-28-32-26-4-2-3-5-27(26)33(28)19-21-6-10-22(29)11-7-21/h2-11,16-17,23-24,30H,12-15,18-19H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C28H31FN4O/c1-34-25-16-8-20(9-17-25)18-30-23-12-14-24(15-13-23)31-28-32-26-4-2-3-5-27(26)33(28)19-21-6-10-22(29)11-7-21/h2-11,16-17,23-24,30H,12-15,18-19H2,1H3,(H,31,32)/t23-,24-

AuxInfo 1/1/N:26,1,2,7,8,5,6,3,4,11,12,22,23,20,21,9,10,28,27,14,13,18,25,24,17,15,16,19,34,32,31,29,30,33/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s5d6;s3d4;d7;d8s15;s9d10;s11d12;;;;s20;s21;s20s21;s22s23;;s13;s14;s15d19;s16s19s27;s19s24;s25s28;s17s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s31;s32;/rC:;0,1.0058,0;10.0469,-1.7097,0;10.0419,-3.4447,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;11.0521,-1.7126,0;11.0471,-3.4476,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;9.5469,-2.5758,0;1.736,-.0013,0;1.736,1.0058,0;11.5573,-2.5815,0;3.9332,5.1309,0;3.2858,.5022,0;5.3308,-1.9987,0;5.9257,-.3689,0;6.2751,-2.3434,0;6.8699,-.7136,0;5.1609,-1.0132,0;7.0494,-1.7026,0;13.0598,-1.7198,0;3.0029,2.2678,0;8.5469,-2.5729,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;7.5469,-2.57,0;12.5573,-2.5844,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;9.7975,-1.2763,0;9.79,-3.8766,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;11.3021,-1.2796,0;11.2946,-3.882,0;2.6156,5.2867,0;5.0907,4.4824,0;4.8308,-1.9973,0;5.243,-2.491,0;6.1756,.0641,0;5.5423,-.0479,0;6.0238,-2.7757,0;6.6565,-2.6666,0;7.3699,-.712,0;6.9562,-.2211,0;4.6907,-1.1834,0;7.5191,-1.531,0;12.6275,-1.4686,0;13.4921,-1.9711,0;13.311,-1.2876,0;3.4784,2.1133,0;2.5273,2.4224,0;8.5484,-2.0729,0;8.5455,-3.0729,0;4.5358,.9353,0;7.2957,-3.0023,0;

Duplicates CHEMBL5198053_p0;CHEMBL5202469_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198053_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198053_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198053_p0.sdf

Formula	C₂₈H₃₁FN₄O
MW	458.58
InChIKey	VNFXDBOCOMHCKP-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.31
logP	6.2091
PSA	51.11
MR	135.254
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.79916
PM7_Total_Energy_ev	-5361.97657
PM7_Electronic_Energy_ev	-47435.11184
PM7_Dipole_Debye	5.75768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.233
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	482.3
PM7_COSMO_Volue_cubic_ang	566.2
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	8.233
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	2.4585203785040695
OPENEYE_Name	~{N}4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-~{N}1-[(4-methoxyphenyl)methyl]cyclohexane-1,4-diamine
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)NC4CCC(CC4)NCc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)CN[C@@H]1CC[C@H](CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2
InChI	1/C28H31FN4O/c1-34-25-16-8-20(9-17-25)18-30-23-12-14-24(15-13-23)31-28-32-26-4-2-3-5-27(26)33(28)19-21-6-10-22(29)11-7-21/h2-11,16-17,23-24,30H,12-15,18-19H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H31FN4O/c1-34-25-16-8-20(9-17-25)18-30-23-12-14-24(15-13-23)31-28-32-26-4-2-3-5-27(26)33(28)19-21-6-10-22(29)11-7-21/h2-11,16-17,23-24,30H,12-15,18-19H2,1H3,(H,31,32)/t23-,24-
AuxInfo	1/1/N:26,1,2,7,8,5,6,3,4,11,12,22,23,20,21,9,10,28,27,14,13,18,25,24,17,15,16,19,34,32,31,29,30,33/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s5d6;s3d4;d7;d8s15;s9d10;s11d12;;;;s20;s21;s20s21;s22s23;;s13;s14;s15d19;s16s19s27;s19s24;s25s28;s17s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s31;s32;/rC:;0,1.0058,0;10.0469,-1.7097,0;10.0419,-3.4447,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;11.0521,-1.7126,0;11.0471,-3.4476,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;9.5469,-2.5758,0;1.736,-.0013,0;1.736,1.0058,0;11.5573,-2.5815,0;3.9332,5.1309,0;3.2858,.5022,0;5.3308,-1.9987,0;5.9257,-.3689,0;6.2751,-2.3434,0;6.8699,-.7136,0;5.1609,-1.0132,0;7.0494,-1.7026,0;13.0598,-1.7198,0;3.0029,2.2678,0;8.5469,-2.5729,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;7.5469,-2.57,0;12.5573,-2.5844,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;9.7975,-1.2763,0;9.79,-3.8766,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;11.3021,-1.2796,0;11.2946,-3.882,0;2.6156,5.2867,0;5.0907,4.4824,0;4.8308,-1.9973,0;5.243,-2.491,0;6.1756,.0641,0;5.5423,-.0479,0;6.0238,-2.7757,0;6.6565,-2.6666,0;7.3699,-.712,0;6.9562,-.2211,0;4.6907,-1.1834,0;7.5191,-1.531,0;12.6275,-1.4686,0;13.4921,-1.9711,0;13.311,-1.2876,0;3.4784,2.1133,0;2.5273,2.4224,0;8.5484,-2.0729,0;8.5455,-3.0729,0;4.5358,.9353,0;7.2957,-3.0023,0;
Duplicates	CHEMBL5198053_p0;CHEMBL5202469_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198053_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198053_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198053_p0.sdf