CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188516 (102822)

Formula C₁₃H₁₂FN₃O₂

MW 261.26

InChIKey ZQHJPIPGBODVTG-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 2.9269

PSA 77.24

MR 68.1116

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.15478

PM7_Total_Energy_ev -3372.8776

PM7_Electronic_Energy_ev -20548.48809

PM7_Dipole_Debye 1.14472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 279.84

PM7_COSMO_Volue_cubic_ang 291.75

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 2.869550103305785

OPENEYE_Name 4-(4-amino-3-fluoro-phenoxy)-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc(cc(c1N)F)Oc2ccnc(c2)C(=O)NC

Canonical_SMILES CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)N

InChI 1/C13H12FN3O2/c1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8/h2-7H,15H2,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C13H12FN3O2/c1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8/h2-7H,15H2,1H3,(H,16,18)

AuxInfo 1/1/N:13,2,1,3,6,4,5,8,9,10,7,11,12,19,15,16,14,17,18/F:m/rA:31nCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHH/rB:d1;;;;d3;s1;s2d4;s3d5;s4d7;s5;s11;;s6d11;s7;s12s13;d12;s8s9;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s15;s15;s16;/rC:-2.3809,-3.3788,0;-1.517,-2.875,0;-.8675,.4975,0;-2.3868,-1.3737,0;.8675,.4975,0;-.8675,1.5027,0;-3.2521,-2.8775,0;-1.5155,-1.875,0;;-3.2595,-1.8724,0;.8675,1.5027,0;1.735,2.0001,0;3.467,1.995,0;0,2.0104,0;-4.1159,-3.3813,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-1,0;-4.1263,-1.3736,0;-2.3794,-3.8788,0;-1.0836,-3.1244,0;-1.3001,.2469,0;-2.3861,-.8737,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;-4.1137,-3.8813,0;-4.55,-3.1332,0;2.5981,.9976,0;

Duplicates ChEBI188516

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188516.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188516.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188516.sdf

Formula	C₁₃H₁₂FN₃O₂
MW	261.26
InChIKey	ZQHJPIPGBODVTG-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	2.9269
PSA	77.24
MR	68.1116
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.15478
PM7_Total_Energy_ev	-3372.8776
PM7_Electronic_Energy_ev	-20548.48809
PM7_Dipole_Debye	1.14472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	279.84
PM7_COSMO_Volue_cubic_ang	291.75
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	2.869550103305785
OPENEYE_Name	4-(4-amino-3-fluoro-phenoxy)-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(cc(c1N)F)Oc2ccnc(c2)C(=O)NC
Canonical_SMILES	CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)N
InChI	1/C13H12FN3O2/c1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8/h2-7H,15H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C13H12FN3O2/c1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8/h2-7H,15H2,1H3,(H,16,18)
AuxInfo	1/1/N:13,2,1,3,6,4,5,8,9,10,7,11,12,19,15,16,14,17,18/F:m/rA:31nCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHH/rB:d1;;;;d3;s1;s2d4;s3d5;s4d7;s5;s11;;s6d11;s7;s12s13;d12;s8s9;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s15;s15;s16;/rC:-2.3809,-3.3788,0;-1.517,-2.875,0;-.8675,.4975,0;-2.3868,-1.3737,0;.8675,.4975,0;-.8675,1.5027,0;-3.2521,-2.8775,0;-1.5155,-1.875,0;;-3.2595,-1.8724,0;.8675,1.5027,0;1.735,2.0001,0;3.467,1.995,0;0,2.0104,0;-4.1159,-3.3813,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-1,0;-4.1263,-1.3736,0;-2.3794,-3.8788,0;-1.0836,-3.1244,0;-1.3001,.2469,0;-2.3861,-.8737,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;-4.1137,-3.8813,0;-4.55,-3.1332,0;2.5981,.9976,0;
Duplicates	ChEBI188516
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188516.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188516.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188516.sdf