CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48978_t0 (14134)

Formula C₂H₆N₂O

MW 74.08

InChIKey OFLXLNCGODUUOT-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 0.5368

PSA 58.61

MR 19.6922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.64828

PM7_Total_Energy_ev -993.76333

PM7_Electronic_Energy_ev -3392.62614

PM7_Dipole_Debye 3.45154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev 0.981

PM7_COSMO_Area_square_ang 109.76

PM7_COSMO_Volue_cubic_ang 93.12

PM7_Electron_Affinity_ev -0.981

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 9.872

PM7_Global_Hardness_ev 4.936

PM7_Global_Softness_ev 0.2025931928687196

PM7_Chemical_Potential_ev -3.955

PM7_Electronigativity_ev 3.955

PM7_Back_Donation_Energy_ev -1.234

PM7_Electrophilicity_ev 1.584483893841167

OPENEYE_Name (1~{Z})-ethanehydrazonic acid

SMILES C(=NN)(C)O

Canonical_SMILES C/C(=N/N)/O

InChI 1/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)/f/h5H

InChI_3D 1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)

AuxInfo 1/1/N:2,1,4,3,5/F:m/rA:11nCCNNOHHHHHH/rB:s1;w1;s3;s1;s2;s2;s2;s4;s4;s5;/rC:;-.5,-.866,0;1,0,0;1.5,.866,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.25,1.299,0;2,.866,0;-.25,1.299,0;

Duplicates ChEBI48978_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48978_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48978_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48978_t0.sdf

Formula	C₂H₆N₂O
MW	74.08
InChIKey	OFLXLNCGODUUOT-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	0.5368
PSA	58.61
MR	19.6922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.64828
PM7_Total_Energy_ev	-993.76333
PM7_Electronic_Energy_ev	-3392.62614
PM7_Dipole_Debye	3.45154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	0.981
PM7_COSMO_Area_square_ang	109.76
PM7_COSMO_Volue_cubic_ang	93.12
PM7_Electron_Affinity_ev	-0.981
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	9.872
PM7_Global_Hardness_ev	4.936
PM7_Global_Softness_ev	0.2025931928687196
PM7_Chemical_Potential_ev	-3.955
PM7_Electronigativity_ev	3.955
PM7_Back_Donation_Energy_ev	-1.234
PM7_Electrophilicity_ev	1.584483893841167
OPENEYE_Name	(1~{Z})-ethanehydrazonic acid
SMILES	C(=NN)(C)O
Canonical_SMILES	C/C(=N/N)/O
InChI	1/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)/f/h5H
InChI_3D	1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)
AuxInfo	1/1/N:2,1,4,3,5/F:m/rA:11nCCNNOHHHHHH/rB:s1;w1;s3;s1;s2;s2;s2;s4;s4;s5;/rC:;-.5,-.866,0;1,0,0;1.5,.866,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.25,1.299,0;2,.866,0;-.25,1.299,0;
Duplicates	ChEBI48978_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48978_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48978_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48978_t0.sdf