CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38842_t0 (12504)

Formula C₈H₆N₂O

MW 146.15

InChIKey MJCQFBKIFDVTTR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 1.38848

PSA 56.38

MR 40.3785

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.1218

PM7_Total_Energy_ev -1728.74654

PM7_Electronic_Energy_ev -8154.64856

PM7_Dipole_Debye 4.04543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.043

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 179.93

PM7_COSMO_Volue_cubic_ang 177.64

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 10.043

PM7_Energy_Gap_ev 9.014

PM7_Global_Hardness_ev 4.507

PM7_Global_Softness_ev 0.2218770800976259

PM7_Chemical_Potential_ev -5.536

PM7_Electronigativity_ev 5.536

PM7_Back_Donation_Energy_ev -1.12675

PM7_Electrophilicity_ev 3.399966274683825

OPENEYE_Name (2~{E})-2-hydroxyimino-2-phenyl-acetonitrile

SMILES C(#N)C(=NO)c1ccccc1

Canonical_SMILES O/N=C(c1ccccc1)/C#N

InChI 1/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H

InChI_3D 1S/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H/b10-8-

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9,10,11/E:(2,3)(4,5)/rA:17nCCCCCCCCNNOHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1s7;t1;w8;s10;s2;s3;s4;s5;s6;s11;/rC:.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.7321,4.0104,0;-.866,3.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,3.2604,0;

Duplicates ChEBI38842_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38842_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38842_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38842_t0.sdf

Formula	C₈H₆N₂O
MW	146.15
InChIKey	MJCQFBKIFDVTTR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	1.38848
PSA	56.38
MR	40.3785
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.1218
PM7_Total_Energy_ev	-1728.74654
PM7_Electronic_Energy_ev	-8154.64856
PM7_Dipole_Debye	4.04543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.043
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	179.93
PM7_COSMO_Volue_cubic_ang	177.64
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	10.043
PM7_Energy_Gap_ev	9.014
PM7_Global_Hardness_ev	4.507
PM7_Global_Softness_ev	0.2218770800976259
PM7_Chemical_Potential_ev	-5.536
PM7_Electronigativity_ev	5.536
PM7_Back_Donation_Energy_ev	-1.12675
PM7_Electrophilicity_ev	3.399966274683825
OPENEYE_Name	(2~{E})-2-hydroxyimino-2-phenyl-acetonitrile
SMILES	C(#N)C(=NO)c1ccccc1
Canonical_SMILES	O/N=C(c1ccccc1)/C#N
InChI	1/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H
InChI_3D	1S/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H/b10-8-
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9,10,11/E:(2,3)(4,5)/rA:17nCCCCCCCCNNOHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1s7;t1;w8;s10;s2;s3;s4;s5;s6;s11;/rC:.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.7321,4.0104,0;-.866,3.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,3.2604,0;
Duplicates	ChEBI38842_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38842_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38842_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38842_t0.sdf