CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183004 (97889)

Formula C₁₀H₁₄N₂O

MW 178.23

InChIKey JEBNIFLGBKGGIH-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 1.6516

PSA 41.13

MR 51.6324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.6865

PM7_Total_Energy_ev -2084.59971

PM7_Electronic_Energy_ev -11618.35547

PM7_Dipole_Debye 3.23744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev 0.144

PM7_COSMO_Area_square_ang 232.21

PM7_COSMO_Volue_cubic_ang 234.36

PM7_Electron_Affinity_ev -0.144

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 9.336

PM7_Global_Hardness_ev 4.668

PM7_Global_Softness_ev 0.21422450728363324

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -1.167

PM7_Electrophilicity_ev 2.192221079691517

OPENEYE_Name ~{N}'-(2-phenylethyl)acetohydrazide

SMILES c1ccc(cc1)CCNNC(=O)C

Canonical_SMILES CC(=O)NNCCc1ccccc1

InChI 1/C10H14N2O/c1-9(13)12-11-8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H14N2O/c1-9(13)12-11-8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,12,13)

AuxInfo 1/1/N:8,1,2,3,4,5,9,10,7,6,12,11,13/E:(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s7;s10s11;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.5,3.8764,0;-4,4.7425,0;0,3.0104,0;-1,3.0104,0;-2.5,3.8764,0;-2,3.0104,0;-4,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.433,4.4925,0;-3.567,4.9925,0;-4.25,5.1755,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-2.25,4.3094,0;-2.25,2.5774,0;

Duplicates ChEBI183004

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183004.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183004.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183004.sdf

Formula	C₁₀H₁₄N₂O
MW	178.23
InChIKey	JEBNIFLGBKGGIH-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	1.6516
PSA	41.13
MR	51.6324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.6865
PM7_Total_Energy_ev	-2084.59971
PM7_Electronic_Energy_ev	-11618.35547
PM7_Dipole_Debye	3.23744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	0.144
PM7_COSMO_Area_square_ang	232.21
PM7_COSMO_Volue_cubic_ang	234.36
PM7_Electron_Affinity_ev	-0.144
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	9.336
PM7_Global_Hardness_ev	4.668
PM7_Global_Softness_ev	0.21422450728363324
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-1.167
PM7_Electrophilicity_ev	2.192221079691517
OPENEYE_Name	~{N}'-(2-phenylethyl)acetohydrazide
SMILES	c1ccc(cc1)CCNNC(=O)C
Canonical_SMILES	CC(=O)NNCCc1ccccc1
InChI	1/C10H14N2O/c1-9(13)12-11-8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H14N2O/c1-9(13)12-11-8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,1,2,3,4,5,9,10,7,6,12,11,13/E:(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s7;s10s11;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.5,3.8764,0;-4,4.7425,0;0,3.0104,0;-1,3.0104,0;-2.5,3.8764,0;-2,3.0104,0;-4,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.433,4.4925,0;-3.567,4.9925,0;-4.25,5.1755,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-2.25,4.3094,0;-2.25,2.5774,0;
Duplicates	ChEBI183004
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183004.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183004.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183004.sdf