CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1580 (364)

Formula C₈H₁₀O₂

MW 138.17

InChIKey IIGNZLVHOZEOPV-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.1875

PSA 29.46

MR 39.0618

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.5501

PM7_Total_Energy_ev -1707.61484

PM7_Electronic_Energy_ev -8172.94265

PM7_Dipole_Debye 1.40209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev 0.144

PM7_COSMO_Area_square_ang 178.13

PM7_COSMO_Volue_cubic_ang 173.76

PM7_Electron_Affinity_ev -0.144

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 9.093

PM7_Global_Hardness_ev 4.5465

PM7_Global_Softness_ev 0.2199494116353239

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -1.136625

PM7_Electrophilicity_ev 2.131530435499835

OPENEYE_Name (3-methoxyphenyl)methanol

SMILES c1cc(cc(c1)OC)CO

Canonical_SMILES OCc1cccc(c1)OC

InChI 1/C8H10O2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,9H,6H2,1H3

InChI_3D 1S/C8H10O2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,9H,6H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s8;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates ChEBI1580

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1580.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1580.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1580.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	IIGNZLVHOZEOPV-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.1875
PSA	29.46
MR	39.0618
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.5501
PM7_Total_Energy_ev	-1707.61484
PM7_Electronic_Energy_ev	-8172.94265
PM7_Dipole_Debye	1.40209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	0.144
PM7_COSMO_Area_square_ang	178.13
PM7_COSMO_Volue_cubic_ang	173.76
PM7_Electron_Affinity_ev	-0.144
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	9.093
PM7_Global_Hardness_ev	4.5465
PM7_Global_Softness_ev	0.2199494116353239
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-1.136625
PM7_Electrophilicity_ev	2.131530435499835
OPENEYE_Name	(3-methoxyphenyl)methanol
SMILES	c1cc(cc(c1)OC)CO
Canonical_SMILES	OCc1cccc(c1)OC
InChI	1/C8H10O2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,9H,6H2,1H3
InChI_3D	1S/C8H10O2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,9H,6H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s8;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	ChEBI1580
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1580.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1580.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1580.sdf