CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182382 (97522)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey LZPNXAULYJPXEH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.793

PSA 46.53

MR 49.6038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.29718

PM7_Total_Energy_ev -2248.5826

PM7_Electronic_Energy_ev -11326.86378

PM7_Dipole_Debye 3.815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 216.21

PM7_COSMO_Volue_cubic_ang 215.58

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 3.1315085794571327

OPENEYE_Name (~{E})-3-(3-methoxyphenyl)prop-2-enoic acid

SMILES c1cc(cc(c1)OC)C=CC(=O)O

Canonical_SMILES COc1cccc(c1)/C=C/C(=O)O

InChI 1/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+

AuxInfo 1/1/N:10,1,2,3,7,8,4,5,6,9,11,12,13/E:(11,12)/F:10,1,2,3,7,8,4,5,6,9,12,11,13/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;;d9;s9;s6s10;s1;s2;s3;s4;s7;s8;s10;s10;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-.866,3.5104,0;3.4634,-1.0063,0;4.3316,.4925,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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;4.7642,.2418,0;

Duplicates ChEBI182382;ChEBI192607

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182382.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182382.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182382.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	LZPNXAULYJPXEH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.793
PSA	46.53
MR	49.6038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.29718
PM7_Total_Energy_ev	-2248.5826
PM7_Electronic_Energy_ev	-11326.86378
PM7_Dipole_Debye	3.815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	216.21
PM7_COSMO_Volue_cubic_ang	215.58
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	3.1315085794571327
OPENEYE_Name	(~{E})-3-(3-methoxyphenyl)prop-2-enoic acid
SMILES	c1cc(cc(c1)OC)C=CC(=O)O
Canonical_SMILES	COc1cccc(c1)/C=C/C(=O)O
InChI	1/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+
AuxInfo	1/1/N:10,1,2,3,7,8,4,5,6,9,11,12,13/E:(11,12)/F:10,1,2,3,7,8,4,5,6,9,12,11,13/rA:23nCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;;d9;s9;s6s10;s1;s2;s3;s4;s7;s8;s10;s10;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-.866,3.5104,0;3.4634,-1.0063,0;4.3316,.4925,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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;4.7642,.2418,0;
Duplicates	ChEBI182382;ChEBI192607
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182382.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182382.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182382.sdf