CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197338_p0 (2540207)

Formula C₂₈H₃₂FN₅O

MW 473.59

InChIKey XHJDDZYVLYPMCM-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 15.01976

PM7_Total_Energy_ev -5561.74421

PM7_Electronic_Energy_ev -53197.61868

PM7_Dipole_Debye 4.16117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.749

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 465.62

PM7_COSMO_Volue_cubic_ang 585.94

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 7.749

PM7_Energy_Gap_ev 7.272

PM7_Global_Hardness_ev 3.636

PM7_Global_Softness_ev 0.27502750275027504

PM7_Chemical_Potential_ev -4.113

PM7_Electronigativity_ev 4.113

PM7_Back_Donation_Energy_ev -0.909

PM7_Electrophilicity_ev 2.326288366336634

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

SMILES c1cc2c(c(c1)N)nc(n2Cc3ccc(cc3)F)NC4CCN(CC4)CCc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2N

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

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

AuxInfo 1/1/N:25,1,7,6,4,5,2,3,10,11,8,9,26,20,21,28,22,23,27,12,13,18,24,17,16,15,14,19,35,32,33,29,31,30,34/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2;s3;d4;s5;s2d3;s4d5;;s6d14;d7s14;s8d9;s10d11;;;;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:;10.2573,-2.4431,0;9.6624,-4.073,0;2.6406,2.9543,0;4.2907,2.4181,0;.868,.5079,0;0,-1.0058,0;11.2016,-2.7878,0;10.6067,-4.4176,0;2.9513,3.9103,0;4.6013,3.3741,0;9.4925,-3.0875,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;11.3811,-3.7768,0;3.9332,4.1251,0;3.2858,-.5036,0;4.9557,-2.355,0;5.5506,-.7252,0;5.9,-2.6997,0;6.4949,-1.0699,0;4.7859,-1.3695,0;13.0871,-3.4776,0;8.5531,-2.7446,0;3.0029,1.262,0;7.6138,-2.4017,0;2.6938,-1.3184,0;2.6938,.311,0;6.6744,-2.0589,0;.8674,-2.5037,0;4.2858,-.5035,0;12.3204,-4.1197,0;4.2423,5.0761,0;-.4337,.2487,0;10.1702,-1.9508,0;9.2786,-4.3935,0;2.1517,2.8497,0;4.6247,2.0461,0;.868,1.0079,0;-.4327,-1.2564,0;11.5839,-2.4656,0;10.6916,-4.9104,0;2.6156,4.2809,0;5.0907,3.4766,0;4.4558,-2.3536,0;4.868,-2.8473,0;5.8006,-.2922,0;5.1673,-.4042,0;5.6488,-3.132,0;6.2815,-3.0229,0;6.9949,-1.0684,0;6.5812,-.5774,0;4.3157,-1.5397,0;12.766,-3.0943,0;13.4081,-3.8609,0;13.4704,-3.1565,0;8.3817,-3.2143,0;8.7246,-2.2749,0;3.4784,1.1075,0;2.5273,1.4166,0;7.7852,-1.932,0;7.4423,-2.8714,0;1.3003,-2.7539,0;.4343,-2.7535,0;4.5358,-.0705,0;

Duplicates CHEMBL5197338_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197338_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197338_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197338_p0.sdf

Formula	C₂₈H₃₂FN₅O
MW	473.59
InChIKey	XHJDDZYVLYPMCM-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	15.01976
PM7_Total_Energy_ev	-5561.74421
PM7_Electronic_Energy_ev	-53197.61868
PM7_Dipole_Debye	4.16117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.749
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	465.62
PM7_COSMO_Volue_cubic_ang	585.94
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	7.749
PM7_Energy_Gap_ev	7.272
PM7_Global_Hardness_ev	3.636
PM7_Global_Softness_ev	0.27502750275027504
PM7_Chemical_Potential_ev	-4.113
PM7_Electronigativity_ev	4.113
PM7_Back_Donation_Energy_ev	-0.909
PM7_Electrophilicity_ev	2.326288366336634
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-~{N}2-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]benzimidazole-2,4-diamine
SMILES	c1cc2c(c(c1)N)nc(n2Cc3ccc(cc3)F)NC4CCN(CC4)CCc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2N
InChI	1/C28H32FN5O/c1-35-24-11-7-20(8-12-24)13-16-33-17-14-23(15-18-33)31-28-32-27-25(30)3-2-4-26(27)34(28)19-21-5-9-22(29)10-6-21/h2-12,23H,13-19,30H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H32FN5O/c1-35-24-11-7-20(8-12-24)13-16-33-17-14-23(15-18-33)31-28-32-27-25(30)3-2-4-26(27)34(28)19-21-5-9-22(29)10-6-21/h2-12,23H,13-19,30H2,1H3,(H,31,32)
AuxInfo	1/1/N:25,1,7,6,4,5,2,3,10,11,8,9,26,20,21,28,22,23,27,12,13,18,24,17,16,15,14,19,35,32,33,29,31,30,34/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2;s3;d4;s5;s2d3;s4d5;;s6d14;d7s14;s8d9;s10d11;;;;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:;10.2573,-2.4431,0;9.6624,-4.073,0;2.6406,2.9543,0;4.2907,2.4181,0;.868,.5079,0;0,-1.0058,0;11.2016,-2.7878,0;10.6067,-4.4176,0;2.9513,3.9103,0;4.6013,3.3741,0;9.4925,-3.0875,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;11.3811,-3.7768,0;3.9332,4.1251,0;3.2858,-.5036,0;4.9557,-2.355,0;5.5506,-.7252,0;5.9,-2.6997,0;6.4949,-1.0699,0;4.7859,-1.3695,0;13.0871,-3.4776,0;8.5531,-2.7446,0;3.0029,1.262,0;7.6138,-2.4017,0;2.6938,-1.3184,0;2.6938,.311,0;6.6744,-2.0589,0;.8674,-2.5037,0;4.2858,-.5035,0;12.3204,-4.1197,0;4.2423,5.0761,0;-.4337,.2487,0;10.1702,-1.9508,0;9.2786,-4.3935,0;2.1517,2.8497,0;4.6247,2.0461,0;.868,1.0079,0;-.4327,-1.2564,0;11.5839,-2.4656,0;10.6916,-4.9104,0;2.6156,4.2809,0;5.0907,3.4766,0;4.4558,-2.3536,0;4.868,-2.8473,0;5.8006,-.2922,0;5.1673,-.4042,0;5.6488,-3.132,0;6.2815,-3.0229,0;6.9949,-1.0684,0;6.5812,-.5774,0;4.3157,-1.5397,0;12.766,-3.0943,0;13.4081,-3.8609,0;13.4704,-3.1565,0;8.3817,-3.2143,0;8.7246,-2.2749,0;3.4784,1.1075,0;2.5273,1.4166,0;7.7852,-1.932,0;7.4423,-2.8714,0;1.3003,-2.7539,0;.4343,-2.7535,0;4.5358,-.0705,0;
Duplicates	CHEMBL5197338_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197338_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197338_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197338_p0.sdf