CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190022_p0 (104116)

Formula C₂₃H₂₄FN₅O₂

MW 421.47

InChIKey LHABRXRGDLASIH-JJFURXLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.3457

PSA 85.92

MR 121.692

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.04382

PM7_Total_Energy_ev -5136.02225

PM7_Electronic_Energy_ev -40652.60917

PM7_Dipole_Debye 3.55591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 433.13

PM7_COSMO_Volue_cubic_ang 491.05

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 3.051418399168399

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

SMILES c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)CCNC(=O)c4cc5cc(ccc5[nH]4)F

Canonical_SMILES Fc1ccc2c(c1)cc([nH]2)C(=O)NCCN1CCC(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)/f/h25,27H

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)

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:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,-1.0058,0;10.8785,-7.5982,0;.868,.5079,0;.868,-1.5037,0;11.3445,-8.4895,0;9.8109,-9.3032,0;8.3618,-8.1771,0;9.3387,-8.4216,0;9.8732,-7.5681,0;1.736,0,0;1.736,-1.0071,0;10.8107,-9.3419,0;8.2925,-7.1723,0;3.2858,-.5036,0;7.4449,-6.6416,0;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;5.7858,-4.5806,0;6.6334,-5.1114,0;9.2265,-6.7961,0;2.6938,.311,0;2.6938,-1.3184,0;4.9383,-4.0499,0;7.4809,-5.6422,0;4.2858,-.5035,0;6.5615,-7.1101,0;11.2781,-10.226,0;-.4337,.2487,0;-.4327,-1.2564,0;11.1438,-7.1745,0;.868,1.0079,0;.8677,-2.0037,0;11.8441,-8.5089,0;9.5457,-9.7271,0;7.9784,-8.4981,0;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;6.0512,-4.1569,0;5.5205,-5.0044,0;6.368,-5.5352,0;6.8987,-4.6877,0;9.348,-6.3111,0;2.8483,.7865,0;7.9226,-5.4079,0;

Duplicates ChEBI190022_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190022_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190022_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190022_p0.sdf

Formula	C₂₃H₂₄FN₅O₂
MW	421.47
InChIKey	LHABRXRGDLASIH-JJFURXLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.3457
PSA	85.92
MR	121.692
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.04382
PM7_Total_Energy_ev	-5136.02225
PM7_Electronic_Energy_ev	-40652.60917
PM7_Dipole_Debye	3.55591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	433.13
PM7_COSMO_Volue_cubic_ang	491.05
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	3.051418399168399
OPENEYE_Name	5-fluoro-~{N}-[2-[4-(2-oxo-3~{H}-benzimidazol-1-yl)-1-piperidyl]ethyl]-1~{H}-indole-2-carboxamide
SMILES	c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)CCNC(=O)c4cc5cc(ccc5[nH]4)F
Canonical_SMILES	Fc1ccc2c(c1)cc([nH]2)C(=O)NCCN1CCC(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)/f/h25,27H
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)
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:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,-1.0058,0;10.8785,-7.5982,0;.868,.5079,0;.868,-1.5037,0;11.3445,-8.4895,0;9.8109,-9.3032,0;8.3618,-8.1771,0;9.3387,-8.4216,0;9.8732,-7.5681,0;1.736,0,0;1.736,-1.0071,0;10.8107,-9.3419,0;8.2925,-7.1723,0;3.2858,-.5036,0;7.4449,-6.6416,0;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;5.7858,-4.5806,0;6.6334,-5.1114,0;9.2265,-6.7961,0;2.6938,.311,0;2.6938,-1.3184,0;4.9383,-4.0499,0;7.4809,-5.6422,0;4.2858,-.5035,0;6.5615,-7.1101,0;11.2781,-10.226,0;-.4337,.2487,0;-.4327,-1.2564,0;11.1438,-7.1745,0;.868,1.0079,0;.8677,-2.0037,0;11.8441,-8.5089,0;9.5457,-9.7271,0;7.9784,-8.4981,0;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;6.0512,-4.1569,0;5.5205,-5.0044,0;6.368,-5.5352,0;6.8987,-4.6877,0;9.348,-6.3111,0;2.8483,.7865,0;7.9226,-5.4079,0;
Duplicates	ChEBI190022_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190022_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190022_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190022_p0.sdf