CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191424 (2533748)

Formula C₂₁H₁₉FN₂O

MW 334.39

InChIKey CEPSBUIWVLQEKQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 4.5636

PSA 41.99

MR 95.7792

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.27096

PM7_Total_Energy_ev -3968.54043

PM7_Electronic_Energy_ev -29659.08637

PM7_Dipole_Debye 5.5972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 357.65

PM7_COSMO_Volue_cubic_ang 410.67

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -5.2405

PM7_Electronigativity_ev 5.2405

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 3.308377334056138

OPENEYE_Name ~{N}-(3,3-diphenylpropyl)-6-fluoro-pyridine-3-carboxamide

SMILES c1ccc(cc1)C(c2ccccc2)CCNC(=O)c3ccc(nc3)F

Canonical_SMILES Fc1ccc(cn1)C(=O)NCCC(c1ccccc1)c1ccccc1

InChI 1/C21H19FN2O/c22-20-12-11-18(15-24-20)21(25)23-14-13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,19H,13-14H2,(H,23,25)/f/h23H

InChI_3D 1S/C21H19FN2O/c22-20-12-11-18(15-24-20)21(25)23-14-13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,19H,13-14H2,(H,23,25)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,19,20,13,15,16,14,21,17,18,25,23,22,24/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;s7d13;d8s9;d10s11;s12;s14;;s19;s15s16s19;s13d17;s18s20;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s23;/rC:3.3105,-4.2627,0;7.0804,2.2451,0;2.8093,-3.3973,0;4.3105,-4.267,0;7.5816,1.3798,0;6.0803,2.2494,0;;3.3131,-2.5275,0;4.8144,-3.3972,0;7.0778,.51,0;5.5765,1.3796,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;4.3182,-2.5231,0;6.0726,.5055,0;-.8675,1.5027,0;1.7328,-.0038,0;4.3301,-.5075,0;3.4648,-.0063,0;5.1954,-1.0088,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.735,2.0001,0;3.0599,-4.6953,0;7.331,2.6777,0;2.3093,-3.3973,0;4.5593,-4.7007,0;8.0816,1.3798,0;5.8316,2.6832,0;0,-.5,0;3.0625,-2.0949,0;5.3144,-3.3994,0;7.3284,.0773,0;5.0765,1.3818,0;-1.3001,.2469,0;1.3012,1.7514,0;4.5808,-.0749,0;4.0795,-.9402,0;3.2142,-.4389,0;3.7155,.4264,0;5.6281,-1.2594,0;2.6003,.995,0;

Duplicates CHEMBL5191424;CHEMBL5222244

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191424.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191424.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191424.sdf

Formula	C₂₁H₁₉FN₂O
MW	334.39
InChIKey	CEPSBUIWVLQEKQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	4.5636
PSA	41.99
MR	95.7792
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.27096
PM7_Total_Energy_ev	-3968.54043
PM7_Electronic_Energy_ev	-29659.08637
PM7_Dipole_Debye	5.5972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	357.65
PM7_COSMO_Volue_cubic_ang	410.67
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-5.2405
PM7_Electronigativity_ev	5.2405
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	3.308377334056138
OPENEYE_Name	~{N}-(3,3-diphenylpropyl)-6-fluoro-pyridine-3-carboxamide
SMILES	c1ccc(cc1)C(c2ccccc2)CCNC(=O)c3ccc(nc3)F
Canonical_SMILES	Fc1ccc(cn1)C(=O)NCCC(c1ccccc1)c1ccccc1
InChI	1/C21H19FN2O/c22-20-12-11-18(15-24-20)21(25)23-14-13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,19H,13-14H2,(H,23,25)/f/h23H
InChI_3D	1S/C21H19FN2O/c22-20-12-11-18(15-24-20)21(25)23-14-13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,19H,13-14H2,(H,23,25)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,19,20,13,15,16,14,21,17,18,25,23,22,24/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;s7d13;d8s9;d10s11;s12;s14;;s19;s15s16s19;s13d17;s18s20;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s23;/rC:3.3105,-4.2627,0;7.0804,2.2451,0;2.8093,-3.3973,0;4.3105,-4.267,0;7.5816,1.3798,0;6.0803,2.2494,0;;3.3131,-2.5275,0;4.8144,-3.3972,0;7.0778,.51,0;5.5765,1.3796,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;4.3182,-2.5231,0;6.0726,.5055,0;-.8675,1.5027,0;1.7328,-.0038,0;4.3301,-.5075,0;3.4648,-.0063,0;5.1954,-1.0088,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.735,2.0001,0;3.0599,-4.6953,0;7.331,2.6777,0;2.3093,-3.3973,0;4.5593,-4.7007,0;8.0816,1.3798,0;5.8316,2.6832,0;0,-.5,0;3.0625,-2.0949,0;5.3144,-3.3994,0;7.3284,.0773,0;5.0765,1.3818,0;-1.3001,.2469,0;1.3012,1.7514,0;4.5808,-.0749,0;4.0795,-.9402,0;3.2142,-.4389,0;3.7155,.4264,0;5.6281,-1.2594,0;2.6003,.995,0;
Duplicates	CHEMBL5191424;CHEMBL5222244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191424.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191424.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191424.sdf