CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187916 (102291)

Formula C₁₅H₁₄N₂O₂

MW 254.29

InChIKey OKBVVJYMRKKEKE-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.1742

PSA 61.69

MR 76.4737

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.79462

PM7_Total_Energy_ev -2993.92153

PM7_Electronic_Energy_ev -18701.50773

PM7_Dipole_Debye 4.13013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 294.41

PM7_COSMO_Volue_cubic_ang 304.83

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 2.629337282731024

OPENEYE_Name ~{N}-[4-[(~{E})-(2-hydroxyphenyl)methyleneamino]phenyl]acetamide

SMILES c1ccc(c(c1)C=Nc2ccc(cc2)NC(=O)C)O

Canonical_SMILES CC(=O)Nc1ccc(cc1)/N=C/c1ccccc1O

InChI 1/C15H14N2O2/c1-11(18)17-14-8-6-13(7-9-14)16-10-12-4-2-3-5-15(12)19/h2-10,19H,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H14N2O2/c1-11(18)17-14-8-6-13(7-9-14)16-10-12-4-2-3-5-15(12)19/h2-10,19H,1H3,(H,17,18)/b16-10+

AuxInfo 1/1/N:15,1,2,3,8,4,5,6,7,13,14,9,10,11,12,16,17,18,19/E:(6,7)(8,9)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;;s14;s10w13;s11s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s15;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6055,4.4976,0;3.4686,2.9925,0;3.4775,4.9976,0;4.3406,3.4925,0;-.8675,1.5027,0;.8675,1.5027,0;2.6054,3.4976,0;4.3495,4.4976,0;0,2.0104,0;1.735,2.0001,0;6.0815,4.4925,0;6.949,4.99,0;1.7379,3.0001,0;5.217,4.9951,0;6.0786,3.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1729,4.7483,0;3.4664,2.4925,0;3.4775,5.4976,0;4.7721,3.24,0;-1.3012,1.7514,0;2.1673,1.7489,0;6.7003,5.4237,0;7.1977,4.5562,0;7.3827,5.2387,0;5.2184,5.4951,0;-.433,3.2604,0;

Duplicates ChEBI187916

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187916.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187916.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187916.sdf

Formula	C₁₅H₁₄N₂O₂
MW	254.29
InChIKey	OKBVVJYMRKKEKE-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.1742
PSA	61.69
MR	76.4737
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.79462
PM7_Total_Energy_ev	-2993.92153
PM7_Electronic_Energy_ev	-18701.50773
PM7_Dipole_Debye	4.13013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	294.41
PM7_COSMO_Volue_cubic_ang	304.83
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	2.629337282731024
OPENEYE_Name	~{N}-[4-[(~{E})-(2-hydroxyphenyl)methyleneamino]phenyl]acetamide
SMILES	c1ccc(c(c1)C=Nc2ccc(cc2)NC(=O)C)O
Canonical_SMILES	CC(=O)Nc1ccc(cc1)/N=C/c1ccccc1O
InChI	1/C15H14N2O2/c1-11(18)17-14-8-6-13(7-9-14)16-10-12-4-2-3-5-15(12)19/h2-10,19H,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H14N2O2/c1-11(18)17-14-8-6-13(7-9-14)16-10-12-4-2-3-5-15(12)19/h2-10,19H,1H3,(H,17,18)/b16-10+
AuxInfo	1/1/N:15,1,2,3,8,4,5,6,7,13,14,9,10,11,12,16,17,18,19/E:(6,7)(8,9)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;;s14;s10w13;s11s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s15;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6055,4.4976,0;3.4686,2.9925,0;3.4775,4.9976,0;4.3406,3.4925,0;-.8675,1.5027,0;.8675,1.5027,0;2.6054,3.4976,0;4.3495,4.4976,0;0,2.0104,0;1.735,2.0001,0;6.0815,4.4925,0;6.949,4.99,0;1.7379,3.0001,0;5.217,4.9951,0;6.0786,3.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1729,4.7483,0;3.4664,2.4925,0;3.4775,5.4976,0;4.7721,3.24,0;-1.3012,1.7514,0;2.1673,1.7489,0;6.7003,5.4237,0;7.1977,4.5562,0;7.3827,5.2387,0;5.2184,5.4951,0;-.433,3.2604,0;
Duplicates	ChEBI187916
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187916.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187916.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187916.sdf