CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194894 (108082)

Formula C₉H₁₂O₂

MW 152.19

InChIKey UPPGEJSCUZMCMW-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 4

Unbranched_Chain 3

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 1.07

logP 1.23

PSA 29.46

MR 43.8688

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.65825

PM7_Total_Energy_ev -1857.61137

PM7_Electronic_Energy_ev -9578.77572

PM7_Dipole_Debye 2.01678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev 0.323

PM7_COSMO_Area_square_ang 195.19

PM7_COSMO_Volue_cubic_ang 195.97

PM7_Electron_Affinity_ev -0.323

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 9.193

PM7_Global_Hardness_ev 4.5965

PM7_Global_Softness_ev 0.21755683672359405

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -1.149125

PM7_Electrophilicity_ev 1.986598743609268

OPENEYE_Name 2-(3-methoxyphenyl)ethanol

SMILES c1cc(cc(c1)OC)CCO

Canonical_SMILES OCCc1cccc(c1)OC

InChI 1/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3

InChI_3D 1S/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3

AuxInfo 1/0/N:7,1,2,3,8,9,4,5,6,10,11/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s8;s9;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;/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;3.4634,-1.0063,0;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;2.8487,-.0724,0;2.3475,-.9377,0;3.8968,-.7569,0;

Duplicates ChEBI194894

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194894.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194894.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194894.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	UPPGEJSCUZMCMW-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	4
Unbranched_Chain	3
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	1.07
logP	1.23
PSA	29.46
MR	43.8688
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.65825
PM7_Total_Energy_ev	-1857.61137
PM7_Electronic_Energy_ev	-9578.77572
PM7_Dipole_Debye	2.01678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	0.323
PM7_COSMO_Area_square_ang	195.19
PM7_COSMO_Volue_cubic_ang	195.97
PM7_Electron_Affinity_ev	-0.323
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	9.193
PM7_Global_Hardness_ev	4.5965
PM7_Global_Softness_ev	0.21755683672359405
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-1.149125
PM7_Electrophilicity_ev	1.986598743609268
OPENEYE_Name	2-(3-methoxyphenyl)ethanol
SMILES	c1cc(cc(c1)OC)CCO
Canonical_SMILES	OCCc1cccc(c1)OC
InChI	1/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3
InChI_3D	1S/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3
AuxInfo	1/0/N:7,1,2,3,8,9,4,5,6,10,11/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s8;s9;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;/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;3.4634,-1.0063,0;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;2.8487,-.0724,0;2.3475,-.9377,0;3.8968,-.7569,0;
Duplicates	ChEBI194894
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194894.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194894.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194894.sdf