CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190022_p7 (104117)

Formula C₂₃H₂₅FN₅O₂

MW 422.48

InChIKey LHABRXRGDLASIH-PGFZSMNANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.5599

PSA 87.12

MR 122.654

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.77726

PM7_Total_Energy_ev -5143.46467

PM7_Electronic_Energy_ev -41911.09674

PM7_Dipole_Debye 8.69257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.037

PM7_LUMO_Energy_ev -3.555

PM7_COSMO_Area_square_ang 428.14

PM7_COSMO_Volue_cubic_ang 491.78

PM7_Electron_Affinity_ev 3.555

PM7_Ionization_Energy_ev 11.037

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -7.296

PM7_Electronigativity_ev 7.296

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 7.114623897353649

OPENEYE_Name 5-fluoro-~{N}-[2-[4-(2-oxo-3~{H}-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1~{H}-indole-2-carboxamide

SMILES c1ccc2c(c1)[nH]c(=O)n2C3CC[NH+](CC3)CCNC(=O)c4cc5cc(ccc5[nH]4)F

Canonical_SMILES Fc1ccc2c(c1)cc([nH]2)C(=O)NCC[N@@H+]1CC[C@H](CC1)n1c(=O)[nH]c2c1cccc2

InChI 1/C23H24FN5O2/c24-16-5-6-18-15(13-16)14-20(26-18)22(30)25-9-12-28-10-7-17(8-11-28)29-21-4-2-1-3-19(21)27-23(29)31/h1-6,13-14,17,26H,7-12H2,(H,25,30)(H,27,31)/p+1/fC23H25FN5O2/h25,27-28H/q+1

InChI_3D 1S/C23H24FN5O2/c24-16-5-6-18-15(13-16)14-20(26-18)22(30)25-9-12-28-10-7-17(8-11-28)29-21-4-2-1-3-19(21)27-23(29)31/h1-6,13-14,17,26H,7-12H2,(H,25,30)(H,27,31)/p+1

AuxInfo 1/1/N:1,2,4,5,6,3,17,18,23,19,20,22,7,8,9,13,21,10,11,14,12,16,15,31,28,24,25,27,26,30,29/E:(7,8)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s7s8;s3d9;d4;d5s11;s6d7;d8;;s14;;;s17;s18;s17s18;;s22;s10s14;s11s15;s12s15s21;s19s20s22;s16s23;d15;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s25;s28;s27;/rC:;0,-1.0058,0;7.4247,-11.3048,0;.868,.5079,0;.868,-1.5037,0;7.2069,-12.2866,0;5.5097,-11.9208,0;5.127,-10.126,0;5.7166,-10.9424,0;6.6752,-10.634,0;1.736,0,0;1.736,-1.0071,0;6.2494,-12.5946,0;5.7213,-9.3129,0;3.2858,-.5036,0;5.4152,-8.3609,0;3.1957,-3.9821,0;4.1166,-2.5116,0;4.0476,-4.5156,0;4.9685,-3.0452,0;3.2345,-2.9828,0;5.4741,-5.7158,0;5.7803,-6.6678,0;6.6781,-9.627,0;2.6938,.311,0;2.6938,-1.3184,0;4.9383,-4.0499,0;6.0865,-7.6198,0;4.2858,-.5035,0;4.4376,-8.1501,0;6.0372,-13.5719,0;-.4337,.2487,0;-.4327,-1.2564,0;7.9006,-11.1516,0;.868,1.0079,0;.8677,-2.0037,0;7.5765,-12.6234,0;5.0338,-12.0741,0;4.627,-10.1245,0;2.7069,-3.8767,0;3.0075,-4.4453,0;4.4512,-2.1401,0;3.8084,-2.1179,0;3.7119,-4.8862,0;4.3535,-4.9111,0;5.4579,-3.1477,0;5.1554,-2.5814,0;2.7392,-3.0514,0;5.9501,-5.5627,0;4.9982,-5.8689,0;5.3043,-6.8209,0;6.2563,-6.5147,0;7.0835,-9.3343,0;2.8483,.7865,0;6.5753,-7.7252,0;5.4334,-3.9798,0;

Duplicates ChEBI190022_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190022_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190022_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190022_p7.sdf

Formula	C₂₃H₂₅FN₅O₂
MW	422.48
InChIKey	LHABRXRGDLASIH-PGFZSMNANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.5599
PSA	87.12
MR	122.654
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.77726
PM7_Total_Energy_ev	-5143.46467
PM7_Electronic_Energy_ev	-41911.09674
PM7_Dipole_Debye	8.69257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.037
PM7_LUMO_Energy_ev	-3.555
PM7_COSMO_Area_square_ang	428.14
PM7_COSMO_Volue_cubic_ang	491.78
PM7_Electron_Affinity_ev	3.555
PM7_Ionization_Energy_ev	11.037
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-7.296
PM7_Electronigativity_ev	7.296
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	7.114623897353649
OPENEYE_Name	5-fluoro-~{N}-[2-[4-(2-oxo-3~{H}-benzimidazol-1-yl)piperidin-1-ium-1-yl]ethyl]-1~{H}-indole-2-carboxamide
SMILES	c1ccc2c(c1)[nH]c(=O)n2C3CC[NH+](CC3)CCNC(=O)c4cc5cc(ccc5[nH]4)F
Canonical_SMILES	Fc1ccc2c(c1)cc([nH]2)C(=O)NCC[N@@H+]1CC[C@H](CC1)n1c(=O)[nH]c2c1cccc2
InChI	1/C23H24FN5O2/c24-16-5-6-18-15(13-16)14-20(26-18)22(30)25-9-12-28-10-7-17(8-11-28)29-21-4-2-1-3-19(21)27-23(29)31/h1-6,13-14,17,26H,7-12H2,(H,25,30)(H,27,31)/p+1/fC23H25FN5O2/h25,27-28H/q+1
InChI_3D	1S/C23H24FN5O2/c24-16-5-6-18-15(13-16)14-20(26-18)22(30)25-9-12-28-10-7-17(8-11-28)29-21-4-2-1-3-19(21)27-23(29)31/h1-6,13-14,17,26H,7-12H2,(H,25,30)(H,27,31)/p+1
AuxInfo	1/1/N:1,2,4,5,6,3,17,18,23,19,20,22,7,8,9,13,21,10,11,14,12,16,15,31,28,24,25,27,26,30,29/E:(7,8)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s7s8;s3d9;d4;d5s11;s6d7;d8;;s14;;;s17;s18;s17s18;;s22;s10s14;s11s15;s12s15s21;s19s20s22;s16s23;d15;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s25;s28;s27;/rC:;0,-1.0058,0;7.4247,-11.3048,0;.868,.5079,0;.868,-1.5037,0;7.2069,-12.2866,0;5.5097,-11.9208,0;5.127,-10.126,0;5.7166,-10.9424,0;6.6752,-10.634,0;1.736,0,0;1.736,-1.0071,0;6.2494,-12.5946,0;5.7213,-9.3129,0;3.2858,-.5036,0;5.4152,-8.3609,0;3.1957,-3.9821,0;4.1166,-2.5116,0;4.0476,-4.5156,0;4.9685,-3.0452,0;3.2345,-2.9828,0;5.4741,-5.7158,0;5.7803,-6.6678,0;6.6781,-9.627,0;2.6938,.311,0;2.6938,-1.3184,0;4.9383,-4.0499,0;6.0865,-7.6198,0;4.2858,-.5035,0;4.4376,-8.1501,0;6.0372,-13.5719,0;-.4337,.2487,0;-.4327,-1.2564,0;7.9006,-11.1516,0;.868,1.0079,0;.8677,-2.0037,0;7.5765,-12.6234,0;5.0338,-12.0741,0;4.627,-10.1245,0;2.7069,-3.8767,0;3.0075,-4.4453,0;4.4512,-2.1401,0;3.8084,-2.1179,0;3.7119,-4.8862,0;4.3535,-4.9111,0;5.4579,-3.1477,0;5.1554,-2.5814,0;2.7392,-3.0514,0;5.9501,-5.5627,0;4.9982,-5.8689,0;5.3043,-6.8209,0;6.2563,-6.5147,0;7.0835,-9.3343,0;2.8483,.7865,0;6.5753,-7.7252,0;5.4334,-3.9798,0;
Duplicates	ChEBI190022_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190022_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190022_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190022_p7.sdf