CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16572 (5736)

Formula C₈H₁₀O₂

MW 138.17

InChIKey UUCQGNWZASKXNN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.6602

PSA 40.46

MR 40.261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.77984

PM7_Total_Energy_ev -1708.17976

PM7_Electronic_Energy_ev -8382.60332

PM7_Dipole_Debye 2.14301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 172.66

PM7_COSMO_Volue_cubic_ang 172.94

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 2.215805156695157

OPENEYE_Name 3-ethylbenzene-1,2-diol

SMILES c1cc(c(c(c1)O)O)CC

Canonical_SMILES CCc1cccc(c1O)O

InChI 1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3

InChI_3D 1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4s7;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates ChEBI16572

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16572.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16572.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16572.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	UUCQGNWZASKXNN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.6602
PSA	40.46
MR	40.261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.77984
PM7_Total_Energy_ev	-1708.17976
PM7_Electronic_Energy_ev	-8382.60332
PM7_Dipole_Debye	2.14301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	172.66
PM7_COSMO_Volue_cubic_ang	172.94
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	2.215805156695157
OPENEYE_Name	3-ethylbenzene-1,2-diol
SMILES	c1cc(c(c(c1)O)O)CC
Canonical_SMILES	CCc1cccc(c1O)O
InChI	1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3
InChI_3D	1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4s7;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	ChEBI16572
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16572.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16572.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16572.sdf