CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199578_p0_t1 (2542557)

Formula C₂₈H₃₁FN₅O₃

MW 504.58

InChIKey HOOLMTFBTUOAPI-FLPYBWPJNA-O

Entry_Date 2023-10-01

Net_Charge 1

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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.57

logP 6.0078

PSA 89.34

MR 149.048

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.4076

PM7_Total_Energy_ev -6129.54114

PM7_Electronic_Energy_ev -59593.90248

PM7_Dipole_Debye 8.69962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.007

PM7_LUMO_Energy_ev -3.843

PM7_COSMO_Area_square_ang 484.37

PM7_COSMO_Volue_cubic_ang 600.64

PM7_Electron_Affinity_ev 3.843

PM7_Ionization_Energy_ev 11.007

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -7.425

PM7_Electronigativity_ev 7.425

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 7.695508793969849

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

SMILES c1ccc2c(c1)nc(n2Cc3ccc(c(c3)N(=O)=O)F)NC4CC[NH+](CC4)CCc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)CC[N@@H+]1CC[C@@H](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)/p+1/fC28H31FN5O3/h30,32H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:25,1,2,6,7,3,4,5,8,9,10,26,20,21,28,22,23,11,27,12,13,24,17,18,14,15,16,19,37,31,29,33,30,32,34,35,36/E:(6,7)(9,10)(13,14)(16,17)(35,36)/F:m/E:m/CRV:34.5/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;s4;d5;;s3d4;s5d11;d6;d7s14;s11;s8d9;s10d16;;;;s20;s21;s20s21;;s12;s13;s26;s14d19;s15s19s27;s19s24;s16;s22s23s28;d32;d32;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;s31;s33;/rC:;0,1.0058,0;9.5401,-4.306,0;8.035,-5.1692,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;10.0402,-5.178,0;8.5351,-6.0411,0;4.6013,4.3799,0;2.6406,3.9601,0;8.54,-4.306,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;2.9513,4.9161,0;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;11.0377,-6.9203,0;8.0425,-3.4386,0;3.0029,2.2678,0;7.545,-2.5711,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;2.28,5.6573,0;6.6744,-1.0531,0;2.5862,6.6093,0;1.3024,5.4466,0;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;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;10.5402,-5.1779,0;8.2826,-6.4727,0;5.0907,4.4824,0;2.1517,3.8555,0;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;11.0363,-7.4203,0;11.0392,-6.4203,0;11.5377,-6.9217,0;8.4763,-3.1898,0;7.6088,-3.6873,0;3.4784,2.1133,0;2.5273,2.4224,0;7.9787,-2.3224,0;7.1113,-2.8199,0;4.5358,.9353,0;7.144,-.8815,0;

Duplicates CHEMBL5199578_p0_t1;CHEMBL5199578_p7_t0;CHEMBL5199578_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t1.sdf

Formula	C₂₈H₃₁FN₅O₃
MW	504.58
InChIKey	HOOLMTFBTUOAPI-FLPYBWPJNA-O
Entry_Date	2023-10-01
Net_Charge	1
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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.57
logP	6.0078
PSA	89.34
MR	149.048
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.4076
PM7_Total_Energy_ev	-6129.54114
PM7_Electronic_Energy_ev	-59593.90248
PM7_Dipole_Debye	8.69962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.007
PM7_LUMO_Energy_ev	-3.843
PM7_COSMO_Area_square_ang	484.37
PM7_COSMO_Volue_cubic_ang	600.64
PM7_Electron_Affinity_ev	3.843
PM7_Ionization_Energy_ev	11.007
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-7.425
PM7_Electronigativity_ev	7.425
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	7.695508793969849
OPENEYE_Name	1-[(4-fluoro-3-nitro-phenyl)methyl]-~{N}-[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]benzimidazol-2-amine
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(c(c3)N(=O)=O)F)NC4CC[NH+](CC4)CCc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)CC[N@@H+]1CC[C@@H](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)/p+1/fC28H31FN5O3/h30,32H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:25,1,2,6,7,3,4,5,8,9,10,26,20,21,28,22,23,11,27,12,13,24,17,18,14,15,16,19,37,31,29,33,30,32,34,35,36/E:(6,7)(9,10)(13,14)(16,17)(35,36)/F:m/E:m/CRV:34.5/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;s4;d5;;s3d4;s5d11;d6;d7s14;s11;s8d9;s10d16;;;;s20;s21;s20s21;;s12;s13;s26;s14d19;s15s19s27;s19s24;s16;s22s23s28;d32;d32;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;s31;s33;/rC:;0,1.0058,0;9.5401,-4.306,0;8.035,-5.1692,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;10.0402,-5.178,0;8.5351,-6.0411,0;4.6013,4.3799,0;2.6406,3.9601,0;8.54,-4.306,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;2.9513,4.9161,0;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;11.0377,-6.9203,0;8.0425,-3.4386,0;3.0029,2.2678,0;7.545,-2.5711,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;2.28,5.6573,0;6.6744,-1.0531,0;2.5862,6.6093,0;1.3024,5.4466,0;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;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;10.5402,-5.1779,0;8.2826,-6.4727,0;5.0907,4.4824,0;2.1517,3.8555,0;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;11.0363,-7.4203,0;11.0392,-6.4203,0;11.5377,-6.9217,0;8.4763,-3.1898,0;7.6088,-3.6873,0;3.4784,2.1133,0;2.5273,2.4224,0;7.9787,-2.3224,0;7.1113,-2.8199,0;4.5358,.9353,0;7.144,-.8815,0;
Duplicates	CHEMBL5199578_p0_t1;CHEMBL5199578_p7_t0;CHEMBL5199578_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199578_p0_t1.sdf