CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38842_t1 (12505)

Formula C₈H₆N₂O

MW 146.15

InChIKey FFLWMZNAOXRMRH-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 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.01768

PSA 53.22

MR 40.702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.00886

PM7_Total_Energy_ev -1727.88558

PM7_Electronic_Energy_ev -8102.62254

PM7_Dipole_Debye 3.80963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.062

PM7_LUMO_Energy_ev -1.429

PM7_COSMO_Area_square_ang 182.36

PM7_COSMO_Volue_cubic_ang 181.83

PM7_Electron_Affinity_ev 1.429

PM7_Ionization_Energy_ev 10.062

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -5.7455

PM7_Electronigativity_ev 5.7455

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 3.823788978338932

OPENEYE_Name (2~{S})-2-nitroso-2-phenyl-acetonitrile

SMILES C(#N)C(c1ccccc1)N=O

Canonical_SMILES O=N[C@@H](c1ccccc1)C#N

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

InChI_3D 1S/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,8H/t8-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9,10,11/E:(2,3)(4,5)/rA:17cCCCCCCCCNNOHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1s7;t1;s8;d10;s2;s3;s4;s5;s6;s8;/rC:0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,5.0104,0;1,3.0104,0;1.5,3.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;

Duplicates ChEBI38842_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38842_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38842_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38842_t1.sdf

Formula	C₈H₆N₂O
MW	146.15
InChIKey	FFLWMZNAOXRMRH-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	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.01768
PSA	53.22
MR	40.702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.00886
PM7_Total_Energy_ev	-1727.88558
PM7_Electronic_Energy_ev	-8102.62254
PM7_Dipole_Debye	3.80963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.062
PM7_LUMO_Energy_ev	-1.429
PM7_COSMO_Area_square_ang	182.36
PM7_COSMO_Volue_cubic_ang	181.83
PM7_Electron_Affinity_ev	1.429
PM7_Ionization_Energy_ev	10.062
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-5.7455
PM7_Electronigativity_ev	5.7455
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	3.823788978338932
OPENEYE_Name	(2~{S})-2-nitroso-2-phenyl-acetonitrile
SMILES	C(#N)C(c1ccccc1)N=O
Canonical_SMILES	O=N[C@@H](c1ccccc1)C#N
InChI	1/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,8H
InChI_3D	1S/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,8H/t8-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9,10,11/E:(2,3)(4,5)/rA:17cCCCCCCCCNNOHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1s7;t1;s8;d10;s2;s3;s4;s5;s6;s8;/rC:0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,5.0104,0;1,3.0104,0;1.5,3.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;
Duplicates	ChEBI38842_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38842_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38842_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38842_t1.sdf