CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194777 (107960)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey PMSHVORCBMOTBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.5862

PSA 38.69

MR 50.3608

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.63117

PM7_Total_Energy_ev -2302.34986

PM7_Electronic_Energy_ev -12853.10249

PM7_Dipole_Debye 0.91495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev 0.189

PM7_COSMO_Area_square_ang 223.05

PM7_COSMO_Volue_cubic_ang 228.44

PM7_Electron_Affinity_ev -0.189

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.148

PM7_Electronigativity_ev 4.148

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 1.9836181692414112

OPENEYE_Name (4-ethoxy-3-methoxy-phenyl)methanol

SMILES c1cc(c(cc1CO)OC)OCC

Canonical_SMILES CCOc1ccc(cc1OC)CO

InChI 1/C10H14O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-6,11H,3,7H2,1-2H3

InChI_3D 1S/C10H14O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-6,11H,3,7H2,1-2H3

AuxInfo 1/0/N:7,8,10,1,2,3,9,4,5,6,11,12,13/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s9;s6s8;s5s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-4.1147,1.3681,0;.866,3.5104,0;1.7328,-.0038,0;-3.2502,1.8707,0;2.5981,-.505,0;0,3.0104,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.366,1.8004,0;-3.8634,.9358,0;-4.547,1.1168,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;-2.9989,1.4384,0;-3.5014,2.3029,0;3.0315,-.2556,0;

Duplicates ChEBI194777

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194777.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194777.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194777.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	PMSHVORCBMOTBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.5862
PSA	38.69
MR	50.3608
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.63117
PM7_Total_Energy_ev	-2302.34986
PM7_Electronic_Energy_ev	-12853.10249
PM7_Dipole_Debye	0.91495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	0.189
PM7_COSMO_Area_square_ang	223.05
PM7_COSMO_Volue_cubic_ang	228.44
PM7_Electron_Affinity_ev	-0.189
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.148
PM7_Electronigativity_ev	4.148
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	1.9836181692414112
OPENEYE_Name	(4-ethoxy-3-methoxy-phenyl)methanol
SMILES	c1cc(c(cc1CO)OC)OCC
Canonical_SMILES	CCOc1ccc(cc1OC)CO
InChI	1/C10H14O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-6,11H,3,7H2,1-2H3
InChI_3D	1S/C10H14O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-6,11H,3,7H2,1-2H3
AuxInfo	1/0/N:7,8,10,1,2,3,9,4,5,6,11,12,13/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s9;s6s8;s5s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-4.1147,1.3681,0;.866,3.5104,0;1.7328,-.0038,0;-3.2502,1.8707,0;2.5981,-.505,0;0,3.0104,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.366,1.8004,0;-3.8634,.9358,0;-4.547,1.1168,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;-2.9989,1.4384,0;-3.5014,2.3029,0;3.0315,-.2556,0;
Duplicates	ChEBI194777
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194777.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194777.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194777.sdf