CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38453 (12333)

Formula C₁₄H₁₂N₂O₂

MW 240.26

InChIKey GRRIYLZJLGTQJX-LUXCBXFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.5432

PSA 58.2

MR 67.1484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.11661

PM7_Total_Energy_ev -2843.46378

PM7_Electronic_Energy_ev -17304.95722

PM7_Dipole_Debye 0.33092

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 276.12

PM7_COSMO_Volue_cubic_ang 286.47

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 2.8314605869512492

OPENEYE_Name ~{N}'-benzoylbenzohydrazide

SMILES c1ccc(cc1)C(=O)NNC(=O)c2ccccc2

Canonical_SMILES O=C(c1ccccc1)NNC(=O)c1ccccc1

InChI 1/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)/f/h15-16H

InChI_3D 1S/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/gE:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;s13;s14s15;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;/rC:;-1.7321,8.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8646,7.5233,0;-2.5996,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,6.5181,0;-2.5996,6.5181,0;0,2.0104,0;-1.7321,6.0104,0;0,3.0104,0;-1.7321,5.0104,0;-.866,3.5104,0;-.866,4.5104,0;.866,3.5104,0;-2.5981,4.5104,0;0,-.5,0;-1.7321,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,7.7739,0;-3.0322,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,6.2694,0;-3.0333,6.2694,0;-1.299,3.2604,0;-.433,4.7604,0;

Duplicates ChEBI38453

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38453.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38453.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38453.sdf

Formula	C₁₄H₁₂N₂O₂
MW	240.26
InChIKey	GRRIYLZJLGTQJX-LUXCBXFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.5432
PSA	58.2
MR	67.1484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.11661
PM7_Total_Energy_ev	-2843.46378
PM7_Electronic_Energy_ev	-17304.95722
PM7_Dipole_Debye	0.33092
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	276.12
PM7_COSMO_Volue_cubic_ang	286.47
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	2.8314605869512492
OPENEYE_Name	~{N}'-benzoylbenzohydrazide
SMILES	c1ccc(cc1)C(=O)NNC(=O)c2ccccc2
Canonical_SMILES	O=C(c1ccccc1)NNC(=O)c1ccccc1
InChI	1/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)/f/h15-16H
InChI_3D	1S/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/gE:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;s13;s14s15;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;/rC:;-1.7321,8.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8646,7.5233,0;-2.5996,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,6.5181,0;-2.5996,6.5181,0;0,2.0104,0;-1.7321,6.0104,0;0,3.0104,0;-1.7321,5.0104,0;-.866,3.5104,0;-.866,4.5104,0;.866,3.5104,0;-2.5981,4.5104,0;0,-.5,0;-1.7321,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,7.7739,0;-3.0322,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,6.2694,0;-3.0333,6.2694,0;-1.299,3.2604,0;-.433,4.7604,0;
Duplicates	ChEBI38453
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38453.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38453.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38453.sdf