CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194995_p0 (2537656)

Formula C₂₁H₂₄FN₃O₂

MW 369.44

InChIKey GULSLKKCKIXSGB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 3.1227

PSA 64.93

MR 107.235

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.25458

PM7_Total_Energy_ev -4516.85439

PM7_Electronic_Energy_ev -33035.08593

PM7_Dipole_Debye 5.06624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 408.86

PM7_COSMO_Volue_cubic_ang 453.74

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 2.998330958786841

OPENEYE_Name ~{N}-[(~{E})-(3-fluorophenyl)methyleneamino]-4-[[4-(hydroxymethyl)-1-piperidyl]methyl]benzamide

SMILES c1cc(cc(c1)F)C=NNC(=O)c2ccc(cc2)CN3CCC(CC3)CO

Canonical_SMILES OC[C@@H]1CCN(CC1)Cc1ccc(cc1)C(=O)N/N=C/c1cccc(c1)F

InChI 1/C21H24FN3O2/c22-20-3-1-2-18(12-20)13-23-24-21(27)19-6-4-16(5-7-19)14-25-10-8-17(15-26)9-11-25/h1-7,12-13,17,26H,8-11,14-15H2,(H,24,27)/f/h24H

InChI_3D 1S/C21H24FN3O2/c22-20-3-1-2-18(12-20)13-23-24-21(27)19-6-4-16(5-7-19)14-25-10-8-17(15-26)9-11-25/h1-7,12-13,17,26H,8-11,14-15H2,(H,24,27)/b23-13+

AuxInfo 1/1/N:1,2,7,5,6,3,4,15,16,17,18,8,13,20,21,11,19,10,9,12,14,27,22,24,23,26,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;s10;s9;;;s15;s16;s15s16;s11;s19;w13;s17s18s20;s14s22;d14;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s26;/rC:-2.6017,11.5221,0;-2.5974,10.5221,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-1.7319,12.026,0;-.8623,10.5247,0;0,6.0208,0;-1.7321,10.0208,0;0,4.0104,0;-.8578,11.5298,0;-1.7321,9.0208,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;-.866,8.5208,0;0,2.0104,0;-.866,7.5208,0;.866,7.5208,0;1.7656,-2.1083,0;.0075,12.0311,0;-3.0355,11.7708,0;-3.03,10.2714,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.7341,12.526,0;-.4296,10.274,0;-2.1651,8.7708,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.299,7.2708,0;2.2581,-2.022,0;

Duplicates CHEMBL5194995_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194995_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194995_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194995_p0.sdf

Formula	C₂₁H₂₄FN₃O₂
MW	369.44
InChIKey	GULSLKKCKIXSGB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	3.1227
PSA	64.93
MR	107.235
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.25458
PM7_Total_Energy_ev	-4516.85439
PM7_Electronic_Energy_ev	-33035.08593
PM7_Dipole_Debye	5.06624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	408.86
PM7_COSMO_Volue_cubic_ang	453.74
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	2.998330958786841
OPENEYE_Name	~{N}-[(~{E})-(3-fluorophenyl)methyleneamino]-4-[[4-(hydroxymethyl)-1-piperidyl]methyl]benzamide
SMILES	c1cc(cc(c1)F)C=NNC(=O)c2ccc(cc2)CN3CCC(CC3)CO
Canonical_SMILES	OC[C@@H]1CCN(CC1)Cc1ccc(cc1)C(=O)N/N=C/c1cccc(c1)F
InChI	1/C21H24FN3O2/c22-20-3-1-2-18(12-20)13-23-24-21(27)19-6-4-16(5-7-19)14-25-10-8-17(15-26)9-11-25/h1-7,12-13,17,26H,8-11,14-15H2,(H,24,27)/f/h24H
InChI_3D	1S/C21H24FN3O2/c22-20-3-1-2-18(12-20)13-23-24-21(27)19-6-4-16(5-7-19)14-25-10-8-17(15-26)9-11-25/h1-7,12-13,17,26H,8-11,14-15H2,(H,24,27)/b23-13+
AuxInfo	1/1/N:1,2,7,5,6,3,4,15,16,17,18,8,13,20,21,11,19,10,9,12,14,27,22,24,23,26,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;s10;s9;;;s15;s16;s15s16;s11;s19;w13;s17s18s20;s14s22;d14;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s26;/rC:-2.6017,11.5221,0;-2.5974,10.5221,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-1.7319,12.026,0;-.8623,10.5247,0;0,6.0208,0;-1.7321,10.0208,0;0,4.0104,0;-.8578,11.5298,0;-1.7321,9.0208,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;-.866,8.5208,0;0,2.0104,0;-.866,7.5208,0;.866,7.5208,0;1.7656,-2.1083,0;.0075,12.0311,0;-3.0355,11.7708,0;-3.03,10.2714,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.7341,12.526,0;-.4296,10.274,0;-2.1651,8.7708,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.299,7.2708,0;2.2581,-2.022,0;
Duplicates	CHEMBL5194995_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194995_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194995_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194995_p0.sdf