CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199578_p0_t0 (2542556)

Formula C₂₈H₃₀FN₅O₃

MW 503.58

InChIKey HOOLMTFBTUOAPI-SREBMQDQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.96

logP 5.685

PSA 91.98

MR 146.505

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.00378

PM7_Total_Energy_ev -6121.89784

PM7_Electronic_Energy_ev -59457.32209

PM7_Dipole_Debye 2.35344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -1.641

PM7_COSMO_Area_square_ang 465.64

PM7_COSMO_Volue_cubic_ang 603.51

PM7_Electron_Affinity_ev 1.641

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 6.765

PM7_Global_Hardness_ev 3.3825

PM7_Global_Softness_ev 0.29563932002956395

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -0.845625

PM7_Electrophilicity_ev 3.730310753880266

OPENEYE_Name 1-[(4-fluoro-3-nitro-phenyl)methyl]-~{N}-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]benzimidazol-2-amine

SMILES c1ccc2c(c1)nc(n2Cc3ccc(c(c3)[N+](=O)[O-])F)NC4CCN(CC4)CCc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(c(c1)[N](=O)O)F)cccc2

InChI 1/C28H30FN5O3/c1-37-23-9-6-20(7-10-23)12-15-32-16-13-22(14-17-32)30-28-31-25-4-2-3-5-26(25)33(28)19-21-8-11-24(29)27(18-21)34(35)36/h2-11,18,22H,12-17,19H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C28H31FN5O3/c1-37-23-9-6-20(7-10-23)12-15-32-16-13-22(14-17-32)30-28-31-25-4-2-3-5-26(25)33(28)19-21-8-11-24(29)27(18-21)34(35)36/h2-11,18,22H,12-17,19H2,1H3,(H,30,31)(H,35,36)

AuxInfo 1/1/N:25,1,2,6,7,3,4,5,8,9,10,26,20,21,28,22,23,11,27,12,13,24,17,18,14,15,16,19,37,32,29,31,30,33,34,35,36/E:(6,7)(9,10)(13,14)(16,17)(35,36)/F:m/E:m/CRV:34.5/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;s4;d5;;s3d4;s5d11;d6;d7s14;s11;s8d9;s10d16;;;;s20;s21;s20s21;;s12;s13;s26;s14d19;s15s19s27;s22s23s28;s19s24;s16;s33;d33;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;/rC:;0,1.0058,0;4.6895,-5.9387,0;2.9805,-5.6392,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;4.5159,-6.9288,0;2.807,-6.6293,0;4.6013,4.3799,0;2.6406,3.9601,0;3.9209,-5.2989,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;2.9513,4.9161,0;3.5738,-7.2791,0;3.9332,5.1309,0;3.2858,.5022,0;5.5544,-1.0035,0;3.8455,-.704,0;5.3809,-1.9936,0;3.672,-1.6941,0;4.7858,-.3637,0;4.1679,-8.9061,0;4.0935,-4.3139,0;3.0029,2.2678,0;4.2661,-3.3289,0;2.6938,-.3126,0;2.6938,1.3168,0;4.4388,-2.344,0;4.2858,.5023,0;2.28,5.6573,0;2.5862,6.6093,0;1.3024,5.4466,0;3.4012,-8.2641,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;5.1589,-5.7665,0;2.5976,-5.3176,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;4.9002,-7.2487,0;2.3368,-6.7994,0;5.0907,4.4824,0;2.1517,3.8555,0;5.8032,-.5698,0;6.0246,-1.1736,0;3.3455,-.704,0;3.7591,-.2115,0;5.8809,-1.9921,0;5.4702,-2.4856,0;3.4207,-2.1264,0;3.2023,-1.5227,0;5.1682,-.0416,0;4.4889,-8.5228,0;3.8469,-9.2895,0;4.5512,-9.2271,0;3.601,-4.2276,0;4.586,-4.4002,0;3.4784,2.1133,0;2.5273,2.4224,0;3.7736,-3.2426,0;4.7586,-3.4153,0;4.5358,.9353,0;

Duplicates CHEMBL5199578_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t0.sdf

Formula	C₂₈H₃₀FN₅O₃
MW	503.58
InChIKey	HOOLMTFBTUOAPI-SREBMQDQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.96
logP	5.685
PSA	91.98
MR	146.505
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.00378
PM7_Total_Energy_ev	-6121.89784
PM7_Electronic_Energy_ev	-59457.32209
PM7_Dipole_Debye	2.35344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-1.641
PM7_COSMO_Area_square_ang	465.64
PM7_COSMO_Volue_cubic_ang	603.51
PM7_Electron_Affinity_ev	1.641
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	6.765
PM7_Global_Hardness_ev	3.3825
PM7_Global_Softness_ev	0.29563932002956395
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-0.845625
PM7_Electrophilicity_ev	3.730310753880266
OPENEYE_Name	1-[(4-fluoro-3-nitro-phenyl)methyl]-~{N}-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl]benzimidazol-2-amine
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(c(c3)[N+](=O)[O-])F)NC4CCN(CC4)CCc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(c(c1)[N](=O)O)F)cccc2
InChI	1/C28H30FN5O3/c1-37-23-9-6-20(7-10-23)12-15-32-16-13-22(14-17-32)30-28-31-25-4-2-3-5-26(25)33(28)19-21-8-11-24(29)27(18-21)34(35)36/h2-11,18,22H,12-17,19H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C28H31FN5O3/c1-37-23-9-6-20(7-10-23)12-15-32-16-13-22(14-17-32)30-28-31-25-4-2-3-5-26(25)33(28)19-21-8-11-24(29)27(18-21)34(35)36/h2-11,18,22H,12-17,19H2,1H3,(H,30,31)(H,35,36)
AuxInfo	1/1/N:25,1,2,6,7,3,4,5,8,9,10,26,20,21,28,22,23,11,27,12,13,24,17,18,14,15,16,19,37,32,29,31,30,33,34,35,36/E:(6,7)(9,10)(13,14)(16,17)(35,36)/F:m/E:m/CRV:34.5/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;s4;d5;;s3d4;s5d11;d6;d7s14;s11;s8d9;s10d16;;;;s20;s21;s20s21;;s12;s13;s26;s14d19;s15s19s27;s22s23s28;s19s24;s16;s33;d33;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;/rC:;0,1.0058,0;4.6895,-5.9387,0;2.9805,-5.6392,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;4.5159,-6.9288,0;2.807,-6.6293,0;4.6013,4.3799,0;2.6406,3.9601,0;3.9209,-5.2989,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;2.9513,4.9161,0;3.5738,-7.2791,0;3.9332,5.1309,0;3.2858,.5022,0;5.5544,-1.0035,0;3.8455,-.704,0;5.3809,-1.9936,0;3.672,-1.6941,0;4.7858,-.3637,0;4.1679,-8.9061,0;4.0935,-4.3139,0;3.0029,2.2678,0;4.2661,-3.3289,0;2.6938,-.3126,0;2.6938,1.3168,0;4.4388,-2.344,0;4.2858,.5023,0;2.28,5.6573,0;2.5862,6.6093,0;1.3024,5.4466,0;3.4012,-8.2641,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;5.1589,-5.7665,0;2.5976,-5.3176,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;4.9002,-7.2487,0;2.3368,-6.7994,0;5.0907,4.4824,0;2.1517,3.8555,0;5.8032,-.5698,0;6.0246,-1.1736,0;3.3455,-.704,0;3.7591,-.2115,0;5.8809,-1.9921,0;5.4702,-2.4856,0;3.4207,-2.1264,0;3.2023,-1.5227,0;5.1682,-.0416,0;4.4889,-8.5228,0;3.8469,-9.2895,0;4.5512,-9.2271,0;3.601,-4.2276,0;4.586,-4.4002,0;3.4784,2.1133,0;2.5273,2.4224,0;3.7736,-3.2426,0;4.7586,-3.4153,0;4.5358,.9353,0;
Duplicates	CHEMBL5199578_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t0.sdf