CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194833 (108018)

Formula C₉H₉NO

MW 147.18

InChIKey WFYGXOWFEIOHCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.88068

PSA 44.02

MR 43.112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.20595

PM7_Total_Energy_ev -1708.20702

PM7_Electronic_Energy_ev -8592.87577

PM7_Dipole_Debye 4.87288

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 188.67

PM7_COSMO_Volue_cubic_ang 187.42

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 2.8853061276451286

OPENEYE_Name 4-hydroxy-3,5-dimethyl-benzonitrile

SMILES C(#N)c1cc(c(c(c1)C)O)C

Canonical_SMILES N#Cc1cc(C)c(c(c1)C)O

InChI 1/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3

InChI_3D 1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3

AuxInfo 1/0/N:8,9,2,3,1,5,6,4,7,10,11/E:(1,2)(3,4)(6,7)/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:;;s1d2s3;s2;d3;d5s6;s5;s6;t1;s7;s2;s3;s8;s8;s8;s9;s9;s9;s11;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;

Duplicates ChEBI194833

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194833.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194833.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194833.sdf

Formula	C₉H₉NO
MW	147.18
InChIKey	WFYGXOWFEIOHCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.88068
PSA	44.02
MR	43.112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.20595
PM7_Total_Energy_ev	-1708.20702
PM7_Electronic_Energy_ev	-8592.87577
PM7_Dipole_Debye	4.87288
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	188.67
PM7_COSMO_Volue_cubic_ang	187.42
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	2.8853061276451286
OPENEYE_Name	4-hydroxy-3,5-dimethyl-benzonitrile
SMILES	C(#N)c1cc(c(c(c1)C)O)C
Canonical_SMILES	N#Cc1cc(C)c(c(c1)C)O
InChI	1/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
InChI_3D	1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
AuxInfo	1/0/N:8,9,2,3,1,5,6,4,7,10,11/E:(1,2)(3,4)(6,7)/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:;;s1d2s3;s2;d3;d5s6;s5;s6;t1;s7;s2;s3;s8;s8;s8;s9;s9;s9;s11;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;
Duplicates	ChEBI194833
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194833.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194833.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194833.sdf