CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16131 (5411)

Formula C₇H₁₀N₂O

MW 138.17

InChIKey BBJOGQWGYPHPCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.2378

PSA 58.28

MR 39.7759

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.74592

PM7_Total_Energy_ev -1661.14954

PM7_Electronic_Energy_ev -8055.88978

PM7_Dipole_Debye 3.02282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.064

PM7_LUMO_Energy_ev 0.432

PM7_COSMO_Area_square_ang 177.48

PM7_COSMO_Volue_cubic_ang 172.4

PM7_Electron_Affinity_ev -0.432

PM7_Ionization_Energy_ev 8.064

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -3.816

PM7_Electronigativity_ev 3.816

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 1.7139661016949153

OPENEYE_Name (4-hydrazinophenyl)methanol

SMILES c1cc(ccc1CO)NN

Canonical_SMILES OCc1ccc(cc1)NN

InChI 1/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2

InChI_3D 1S/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,9,10/E:(1,2)(3,4)/rA:20nCCCCCCCNNOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6s8;s7;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,3.5104,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.299,3.2604,0;.866,4.0104,0;-.433,3.2604,0;.433,-2.25,0;

Duplicates ChEBI16131

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16131.sdf

Formula	C₇H₁₀N₂O
MW	138.17
InChIKey	BBJOGQWGYPHPCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.2378
PSA	58.28
MR	39.7759
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.74592
PM7_Total_Energy_ev	-1661.14954
PM7_Electronic_Energy_ev	-8055.88978
PM7_Dipole_Debye	3.02282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.064
PM7_LUMO_Energy_ev	0.432
PM7_COSMO_Area_square_ang	177.48
PM7_COSMO_Volue_cubic_ang	172.4
PM7_Electron_Affinity_ev	-0.432
PM7_Ionization_Energy_ev	8.064
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-3.816
PM7_Electronigativity_ev	3.816
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	1.7139661016949153
OPENEYE_Name	(4-hydrazinophenyl)methanol
SMILES	c1cc(ccc1CO)NN
Canonical_SMILES	OCc1ccc(cc1)NN
InChI	1/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2
InChI_3D	1S/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,9,10/E:(1,2)(3,4)/rA:20nCCCCCCCNNOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6s8;s7;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,3.5104,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.299,3.2604,0;.866,4.0104,0;-.433,3.2604,0;.433,-2.25,0;
Duplicates	ChEBI16131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16131.sdf