CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193719_t0 (107029)

Formula C₉H₁₀O₃

MW 166.18

InChIKey MGRQLSWDIFMJGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.9295

PSA 49.69

MR 46.6198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.85565

PM7_Total_Energy_ev -2125.19951

PM7_Electronic_Energy_ev -10648.87999

PM7_Dipole_Debye 2.22461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -0.119

PM7_COSMO_Area_square_ang 201.71

PM7_COSMO_Volue_cubic_ang 200.23

PM7_Electron_Affinity_ev 0.119

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.2815

PM7_Electronigativity_ev 4.2815

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.201951021021021

OPENEYE_Name 4-[(~{E})-2-hydroxyvinyl]-2-methoxy-phenol

SMILES c1cc(c(cc1C=CO)OC)O

Canonical_SMILES O/C=C/c1ccc(c(c1)OC)O

InChI 1/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-6,10-11H,1H3

InChI_3D 1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-6,10-11H,1H3/b5-4+

AuxInfo 1/0/N:9,1,2,7,8,3,4,5,6,11,10,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;s5;s8;s6s9;s1;s2;s3;s7;s8;s9;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;.866,3.5104,0;-1.735,2.0001,0;3.4648,-.0063,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;3.8982,.2431,0;

Duplicates ChEBI193719_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193719_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193719_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193719_t0.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	MGRQLSWDIFMJGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.9295
PSA	49.69
MR	46.6198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.85565
PM7_Total_Energy_ev	-2125.19951
PM7_Electronic_Energy_ev	-10648.87999
PM7_Dipole_Debye	2.22461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-0.119
PM7_COSMO_Area_square_ang	201.71
PM7_COSMO_Volue_cubic_ang	200.23
PM7_Electron_Affinity_ev	0.119
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.2815
PM7_Electronigativity_ev	4.2815
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.201951021021021
OPENEYE_Name	4-[(~{E})-2-hydroxyvinyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1C=CO)OC)O
Canonical_SMILES	O/C=C/c1ccc(c(c1)OC)O
InChI	1/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-6,10-11H,1H3
InChI_3D	1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-6,10-11H,1H3/b5-4+
AuxInfo	1/0/N:9,1,2,7,8,3,4,5,6,11,10,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;s5;s8;s6s9;s1;s2;s3;s7;s8;s9;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;.866,3.5104,0;-1.735,2.0001,0;3.4648,-.0063,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;3.8982,.2431,0;
Duplicates	ChEBI193719_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193719_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193719_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193719_t0.sdf