CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50098 (14310)

Formula C₂H₈N₂O

MW 76.1

InChIKey GBHCABUWWQUMAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP -0.4668

PSA 58.28

MR 18.3989

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.4824

PM7_Total_Energy_ev -1020.54611

PM7_Electronic_Energy_ev -3602.30092

PM7_Dipole_Debye 1.88617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev 2.012

PM7_COSMO_Area_square_ang 119.49

PM7_COSMO_Volue_cubic_ang 102.24

PM7_Electron_Affinity_ev -2.012

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 10.674

PM7_Global_Hardness_ev 5.337

PM7_Global_Softness_ev 0.18737118231216038

PM7_Chemical_Potential_ev -3.325

PM7_Electronigativity_ev 3.325

PM7_Back_Donation_Energy_ev -1.33425

PM7_Electrophilicity_ev 1.035752763724939

OPENEYE_Name 2-hydrazinoethanol

SMILES C(CO)NN

Canonical_SMILES NNCCO

InChI 1/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2

InChI_3D 1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2

AuxInfo 1/0/N:1,2,3,4,5/rA:13nCCNNOHHHHHHHH/rB:s1;;s1s3;s2;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;1,0,0;-1.5,-.866,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-1.299,0;-2,-.866,0;-1.25,.433,0;2.25,.433,0;

Duplicates ChEBI50098

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50098.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50098.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50098.sdf

Formula	C₂H₈N₂O
MW	76.1
InChIKey	GBHCABUWWQUMAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	-0.4668
PSA	58.28
MR	18.3989
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.4824
PM7_Total_Energy_ev	-1020.54611
PM7_Electronic_Energy_ev	-3602.30092
PM7_Dipole_Debye	1.88617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	2.012
PM7_COSMO_Area_square_ang	119.49
PM7_COSMO_Volue_cubic_ang	102.24
PM7_Electron_Affinity_ev	-2.012
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	10.674
PM7_Global_Hardness_ev	5.337
PM7_Global_Softness_ev	0.18737118231216038
PM7_Chemical_Potential_ev	-3.325
PM7_Electronigativity_ev	3.325
PM7_Back_Donation_Energy_ev	-1.33425
PM7_Electrophilicity_ev	1.035752763724939
OPENEYE_Name	2-hydrazinoethanol
SMILES	C(CO)NN
Canonical_SMILES	NNCCO
InChI	1/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2
InChI_3D	1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2
AuxInfo	1/0/N:1,2,3,4,5/rA:13nCCNNOHHHHHHHH/rB:s1;;s1s3;s2;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;1,0,0;-1.5,-.866,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-1.299,0;-2,-.866,0;-1.25,.433,0;2.25,.433,0;
Duplicates	ChEBI50098
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50098.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50098.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50098.sdf