CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31042_s0 (9079)

Formula C₈H₁₀O₂

MW 138.17

InChIKey PMRFBLQVGJNGLU-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 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 1.4455

PSA 40.46

MR 39.3998

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.17502

PM7_Total_Energy_ev -1708.24632

PM7_Electronic_Energy_ev -8231.84407

PM7_Dipole_Debye 1.83749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev 0.037

PM7_COSMO_Area_square_ang 175.04

PM7_COSMO_Volue_cubic_ang 174.25

PM7_Electron_Affinity_ev -0.037

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 9.146

PM7_Global_Hardness_ev 4.573

PM7_Global_Softness_ev 0.21867483052700634

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -1.14325

PM7_Electrophilicity_ev 2.2496496829214956

OPENEYE_Name 4-[(1~{R})-1-hydroxyethyl]phenol

SMILES c1cc(ccc1C(C)O)O

Canonical_SMILES Oc1ccc(cc1)[C@H](O)C

InChI 1/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3

InChI_3D 1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3/t6-/m1/s1

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,10,9/E:(2,3)(4,5)/rA:20cCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s6;s8;s1;s2;s3;s4;s7;s7;s7;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;0,-1.75,0;0,3.0104,0;0,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;-.433,3.2604,0;-.433,-3,0;

Duplicates ChEBI31042_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31042_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31042_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31042_s0.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	PMRFBLQVGJNGLU-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	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	1.4455
PSA	40.46
MR	39.3998
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.17502
PM7_Total_Energy_ev	-1708.24632
PM7_Electronic_Energy_ev	-8231.84407
PM7_Dipole_Debye	1.83749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	0.037
PM7_COSMO_Area_square_ang	175.04
PM7_COSMO_Volue_cubic_ang	174.25
PM7_Electron_Affinity_ev	-0.037
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	9.146
PM7_Global_Hardness_ev	4.573
PM7_Global_Softness_ev	0.21867483052700634
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-1.14325
PM7_Electrophilicity_ev	2.2496496829214956
OPENEYE_Name	4-[(1~{R})-1-hydroxyethyl]phenol
SMILES	c1cc(ccc1C(C)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H](O)C
InChI	1/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3
InChI_3D	1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3/t6-/m1/s1
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,10,9/E:(2,3)(4,5)/rA:20cCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s6;s8;s1;s2;s3;s4;s7;s7;s7;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;0,-1.75,0;0,3.0104,0;0,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;-.433,3.2604,0;-.433,-3,0;
Duplicates	ChEBI31042_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31042_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31042_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31042_s0.sdf