CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37829_t0 (12173)

Formula C₇H₅NO

MW 119.12

InChIKey QUNPTMGXSSDZHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 1.48318

PSA 44.02

MR 32.9435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.0329

PM7_Total_Energy_ev -1404.79001

PM7_Electronic_Energy_ev -5764.81295

PM7_Dipole_Debye 5.18629

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 157.12

PM7_COSMO_Volue_cubic_ang 146.03

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -5.23

PM7_Electronigativity_ev 5.23

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 3.176137947050627

OPENEYE_Name benzonitrile oxide

SMILES C(#[N+][O-])c1ccccc1

Canonical_SMILES O[N]#Cc1ccccc1

InChI 1/C7H5NO/c9-8-6-7-4-2-1-3-5-7/h1-5H

InChI_3D 1S/C7H6NO/c9-8-6-7-4-2-1-3-5-7/h1-5,9H

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9/E:(2,3)(4,5)/CRV:8.5/rA:14nCCCCCCCN+O-HHHHH/rB:;d2;s2;s3;d4;s1d5s6;t1;s8;s2;s3;s4;s5;s6;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI37829_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37829_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37829_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37829_t0.sdf

Formula	C₇H₅NO
MW	119.12
InChIKey	QUNPTMGXSSDZHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	1.48318
PSA	44.02
MR	32.9435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.0329
PM7_Total_Energy_ev	-1404.79001
PM7_Electronic_Energy_ev	-5764.81295
PM7_Dipole_Debye	5.18629
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	157.12
PM7_COSMO_Volue_cubic_ang	146.03
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-5.23
PM7_Electronigativity_ev	5.23
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	3.176137947050627
OPENEYE_Name	benzonitrile oxide
SMILES	C(#[N+][O-])c1ccccc1
Canonical_SMILES	O[N]#Cc1ccccc1
InChI	1/C7H5NO/c9-8-6-7-4-2-1-3-5-7/h1-5H
InChI_3D	1S/C7H6NO/c9-8-6-7-4-2-1-3-5-7/h1-5,9H
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9/E:(2,3)(4,5)/CRV:8.5/rA:14nCCCCCCCN+O-HHHHH/rB:;d2;s2;s3;d4;s1d5s6;t1;s8;s2;s3;s4;s5;s6;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI37829_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37829_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37829_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37829_t0.sdf