CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38547 (12381)

Formula C₉H₁₂O₂

MW 152.19

InChIKey ZNCUUYCDKVNVJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.1794

PSA 29.46

MR 44.571

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.26278

PM7_Total_Energy_ev -1857.80345

PM7_Electronic_Energy_ev -9878.88798

PM7_Dipole_Debye 1.91156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev 0.012

PM7_COSMO_Area_square_ang 191.71

PM7_COSMO_Volue_cubic_ang 195.99

PM7_Electron_Affinity_ev -0.012

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 2.2300160570918823

OPENEYE_Name 2-isopropoxyphenol

SMILES c1ccc(c(c1)O)OC(C)C

Canonical_SMILES CC(Oc1ccccc1O)C

InChI 1/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3

InChI_3D 1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,9,5,6,10,11/E:(1,2)/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s5;s6s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.366,3.3944,0;-.366,5.1264,0;-.866,4.2604,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;-1.299,4.5104,0;1.7365,2.5001,0;

Duplicates ChEBI38547

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38547.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	ZNCUUYCDKVNVJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.1794
PSA	29.46
MR	44.571
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.26278
PM7_Total_Energy_ev	-1857.80345
PM7_Electronic_Energy_ev	-9878.88798
PM7_Dipole_Debye	1.91156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	0.012
PM7_COSMO_Area_square_ang	191.71
PM7_COSMO_Volue_cubic_ang	195.99
PM7_Electron_Affinity_ev	-0.012
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	2.2300160570918823
OPENEYE_Name	2-isopropoxyphenol
SMILES	c1ccc(c(c1)O)OC(C)C
Canonical_SMILES	CC(Oc1ccccc1O)C
InChI	1/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
InChI_3D	1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,5,6,10,11/E:(1,2)/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s5;s6s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.366,3.3944,0;-.366,5.1264,0;-.866,4.2604,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;-1.299,4.5104,0;1.7365,2.5001,0;
Duplicates	ChEBI38547
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38547.sdf