CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2422 (589)

Formula C₂H₆N₂O

MW 74.08

InChIKey OFLXLNCGODUUOT-JLSKMEETNA-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 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP 0.0874

PSA 55.12

MR 17.4371

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.82489

PM7_Total_Energy_ev -994.16977

PM7_Electronic_Energy_ev -3378.89824

PM7_Dipole_Debye 2.69433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.152

PM7_LUMO_Energy_ev 0.96

PM7_COSMO_Area_square_ang 111.03

PM7_COSMO_Volue_cubic_ang 94.72

PM7_Electron_Affinity_ev -0.96

PM7_Ionization_Energy_ev 10.152

PM7_Energy_Gap_ev 11.112

PM7_Global_Hardness_ev 5.556

PM7_Global_Softness_ev 0.17998560115190784

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -1.389

PM7_Electrophilicity_ev 1.9009373650107992

OPENEYE_Name acetohydrazide

SMILES C(=O)(C)NN

Canonical_SMILES CC(=O)NN

InChI 1/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)/f/h4H

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

AuxInfo 1/1/N:2,1,3,4,5/F:m/rA:11nCCNNOHHHHHH/rB:s1;;s1s3;d1;s2;s2;s2;s3;s3;s4;/rC:;-.5,-.866,0;-1.5,.866,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.75,1.299,0;-1.75,.433,0;-.25,1.299,0;

Duplicates ChEBI2422;ChEBI48978_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2422.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2422.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2422.sdf

Formula	C₂H₆N₂O
MW	74.08
InChIKey	OFLXLNCGODUUOT-JLSKMEETNA-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	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	0.0874
PSA	55.12
MR	17.4371
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.82489
PM7_Total_Energy_ev	-994.16977
PM7_Electronic_Energy_ev	-3378.89824
PM7_Dipole_Debye	2.69433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.152
PM7_LUMO_Energy_ev	0.96
PM7_COSMO_Area_square_ang	111.03
PM7_COSMO_Volue_cubic_ang	94.72
PM7_Electron_Affinity_ev	-0.96
PM7_Ionization_Energy_ev	10.152
PM7_Energy_Gap_ev	11.112
PM7_Global_Hardness_ev	5.556
PM7_Global_Softness_ev	0.17998560115190784
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-1.389
PM7_Electrophilicity_ev	1.9009373650107992
OPENEYE_Name	acetohydrazide
SMILES	C(=O)(C)NN
Canonical_SMILES	CC(=O)NN
InChI	1/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)/f/h4H
InChI_3D	1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)
AuxInfo	1/1/N:2,1,3,4,5/F:m/rA:11nCCNNOHHHHHH/rB:s1;;s1s3;d1;s2;s2;s2;s3;s3;s4;/rC:;-.5,-.866,0;-1.5,.866,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.75,1.299,0;-1.75,.433,0;-.25,1.299,0;
Duplicates	ChEBI2422;ChEBI48978_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2422.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2422.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2422.sdf