CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198053_p7 (2540960)

Formula C₂₈H₃₂FN₄O

MW 459.59

InChIKey VNFXDBOCOMHCKP-QNGOJPNVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.31

logP 4.792

PSA 55.69

MR 136.512

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.55415

PM7_Total_Energy_ev -5369.44188

PM7_Electronic_Energy_ev -48063.57259

PM7_Dipole_Debye 17.09466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.236

PM7_LUMO_Energy_ev -3.687

PM7_COSMO_Area_square_ang 486.66

PM7_COSMO_Volue_cubic_ang 573.64

PM7_Electron_Affinity_ev 3.687

PM7_Ionization_Energy_ev 10.236

PM7_Energy_Gap_ev 6.549

PM7_Global_Hardness_ev 3.2745

PM7_Global_Softness_ev 0.30539013589861047

PM7_Chemical_Potential_ev -6.9615

PM7_Electronigativity_ev 6.9615

PM7_Back_Donation_Energy_ev -0.818625

PM7_Electrophilicity_ev 7.399982020155749

OPENEYE_Name [4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]cyclohexyl]-[(4-methoxyphenyl)methyl]ammonium

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)NC4CCC(CC4)[NH2+]Cc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)C[NH2+][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)/p+1/fC28H32FN4O/h30-31H/q+1

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)/p+1/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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:;0,1.0058,0;9.5401,-4.306,0;8.035,-5.1692,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;10.0402,-5.178,0;8.5351,-6.0411,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;8.54,-4.306,0;1.736,-.0013,0;1.736,1.0058,0;9.5402,-6.05,0;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;4.7858,-.3637,0;6.6744,-1.0531,0;11.0377,-6.9203,0;3.0029,2.2678,0;8.0425,-3.4386,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;7.545,-2.5711,0;10.0377,-6.9174,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;9.7907,-3.8733,0;7.535,-5.167,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;10.5402,-5.1779,0;8.2826,-6.4727,0;2.6156,5.2867,0;5.0907,4.4824,0;4.4557,-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,-.0626,0;6.5812,.4284,0;4.3157,-.5339,0;7.144,-.8815,0;11.0392,-6.4203,0;11.0363,-7.4203,0;11.5377,-6.9217,0;3.4784,2.1133,0;2.5273,2.4224,0;8.4763,-3.1898,0;7.6088,-3.6873,0;4.5358,.9353,0;7.1113,-2.8199,0;7.9787,-2.3224,0;

Duplicates CHEMBL5198053_p7;CHEMBL5202469_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198053_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198053_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198053_p7.sdf

Formula	C₂₈H₃₂FN₄O
MW	459.59
InChIKey	VNFXDBOCOMHCKP-QNGOJPNVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.31
logP	4.792
PSA	55.69
MR	136.512
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.55415
PM7_Total_Energy_ev	-5369.44188
PM7_Electronic_Energy_ev	-48063.57259
PM7_Dipole_Debye	17.09466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.236
PM7_LUMO_Energy_ev	-3.687
PM7_COSMO_Area_square_ang	486.66
PM7_COSMO_Volue_cubic_ang	573.64
PM7_Electron_Affinity_ev	3.687
PM7_Ionization_Energy_ev	10.236
PM7_Energy_Gap_ev	6.549
PM7_Global_Hardness_ev	3.2745
PM7_Global_Softness_ev	0.30539013589861047
PM7_Chemical_Potential_ev	-6.9615
PM7_Electronigativity_ev	6.9615
PM7_Back_Donation_Energy_ev	-0.818625
PM7_Electrophilicity_ev	7.399982020155749
OPENEYE_Name	[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]cyclohexyl]-[(4-methoxyphenyl)methyl]ammonium
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)NC4CCC(CC4)[NH2+]Cc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)C[NH2+][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)/p+1/fC28H32FN4O/h30-31H/q+1
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)/p+1/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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:;0,1.0058,0;9.5401,-4.306,0;8.035,-5.1692,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;10.0402,-5.178,0;8.5351,-6.0411,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;8.54,-4.306,0;1.736,-.0013,0;1.736,1.0058,0;9.5402,-6.05,0;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;4.7858,-.3637,0;6.6744,-1.0531,0;11.0377,-6.9203,0;3.0029,2.2678,0;8.0425,-3.4386,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;7.545,-2.5711,0;10.0377,-6.9174,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;9.7907,-3.8733,0;7.535,-5.167,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;10.5402,-5.1779,0;8.2826,-6.4727,0;2.6156,5.2867,0;5.0907,4.4824,0;4.4557,-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,-.0626,0;6.5812,.4284,0;4.3157,-.5339,0;7.144,-.8815,0;11.0392,-6.4203,0;11.0363,-7.4203,0;11.5377,-6.9217,0;3.4784,2.1133,0;2.5273,2.4224,0;8.4763,-3.1898,0;7.6088,-3.6873,0;4.5358,.9353,0;7.1113,-2.8199,0;7.9787,-2.3224,0;
Duplicates	CHEMBL5198053_p7;CHEMBL5202469_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198053_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198053_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198053_p7.sdf