CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07767 (7248)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey KSEBMYQBYZTDHS-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.4986

PSA 66.76

MR 51.6268

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.39072

PM7_Total_Energy_ev -2543.76707

PM7_Electronic_Energy_ev -13174.81078

PM7_Dipole_Debye 1.25571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 224.9

PM7_COSMO_Volue_cubic_ang 226.46

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 3.023905905905906

OPENEYE_Name (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid

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

Canonical_SMILES COc1cc(/C=C/C(=O)O)ccc1O

InChI 1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

AuxInfo 1/1/N:10,1,7,2,8,3,4,5,6,9,12,11,13,14/E:(12,13)/F:10,1,7,2,8,3,4,5,6,9,12,13,11,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;d9;s5;s9;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s12;s13;/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;3.4648,-.0063,0;.866,3.5104,0;3.4634,-1.0063,0;-1.735,2.0001,0;4.3316,.4925,0;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;4.7642,.2418,0;

Duplicates DB07767

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07767.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07767.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07767.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	KSEBMYQBYZTDHS-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.4986
PSA	66.76
MR	51.6268
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.39072
PM7_Total_Energy_ev	-2543.76707
PM7_Electronic_Energy_ev	-13174.81078
PM7_Dipole_Debye	1.25571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	224.9
PM7_COSMO_Volue_cubic_ang	226.46
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	3.023905905905906
OPENEYE_Name	(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid
SMILES	c1cc(c(cc1C=CC(=O)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O)ccc1O
InChI	1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
AuxInfo	1/1/N:10,1,7,2,8,3,4,5,6,9,12,11,13,14/E:(12,13)/F:10,1,7,2,8,3,4,5,6,9,12,13,11,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;d9;s5;s9;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s12;s13;/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;3.4648,-.0063,0;.866,3.5104,0;3.4634,-1.0063,0;-1.735,2.0001,0;4.3316,.4925,0;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;4.7642,.2418,0;
Duplicates	DB07767
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07767.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07767.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07767.sdf