CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38903 (12545)

Formula C₇H₅NO

MW 119.12

InChIKey CWHFDTWZHFRTAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

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 1.54

logP 1.54648

PSA 33.02

MR 32.683

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.20723

PM7_Total_Energy_ev -1406.90513

PM7_Electronic_Energy_ev -5975.5387

PM7_Dipole_Debye 3.96315

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.923

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 154.3

PM7_COSMO_Volue_cubic_ang 146.54

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 9.923

PM7_Energy_Gap_ev 9.467

PM7_Global_Hardness_ev 4.7335

PM7_Global_Softness_ev 0.21126016689553184

PM7_Chemical_Potential_ev -5.1895

PM7_Electronigativity_ev 5.1895

PM7_Back_Donation_Energy_ev -1.183375

PM7_Electrophilicity_ev 2.8447142970317945

OPENEYE_Name phenyl cyanate

SMILES C(#N)Oc1ccccc1

Canonical_SMILES N#COc1ccccc1

InChI 1/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H

InChI_3D 1S/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9/E:(2,3)(4,5)/rA:14nCCCCCCCNOHHHHH/rB:;d2;s2;s3;d4;d5s6;t1;s1s7;s2;s3;s4;s5;s6;/rC:.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7321,4.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI38903

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38903.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38903.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38903.sdf

Formula	C₇H₅NO
MW	119.12
InChIKey	CWHFDTWZHFRTAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
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	1.54
logP	1.54648
PSA	33.02
MR	32.683
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.20723
PM7_Total_Energy_ev	-1406.90513
PM7_Electronic_Energy_ev	-5975.5387
PM7_Dipole_Debye	3.96315
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.923
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	154.3
PM7_COSMO_Volue_cubic_ang	146.54
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	9.923
PM7_Energy_Gap_ev	9.467
PM7_Global_Hardness_ev	4.7335
PM7_Global_Softness_ev	0.21126016689553184
PM7_Chemical_Potential_ev	-5.1895
PM7_Electronigativity_ev	5.1895
PM7_Back_Donation_Energy_ev	-1.183375
PM7_Electrophilicity_ev	2.8447142970317945
OPENEYE_Name	phenyl cyanate
SMILES	C(#N)Oc1ccccc1
Canonical_SMILES	N#COc1ccccc1
InChI	1/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H
InChI_3D	1S/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9/E:(2,3)(4,5)/rA:14nCCCCCCCNOHHHHH/rB:;d2;s2;s3;d4;d5s6;t1;s1s7;s2;s3;s4;s5;s6;/rC:.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7321,4.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI38903
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38903.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38903.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38903.sdf