CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181310 (96913)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey MWAYRGBWOVHDDZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 1.5775

PSA 55.76

MR 51.0435

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.457

PM7_Total_Energy_ev -2571.11091

PM7_Electronic_Energy_ev -14060.91479

PM7_Dipole_Debye 1.97398

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 229.87

PM7_COSMO_Volue_cubic_ang 230.33

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 2.7041468671529354

OPENEYE_Name ethyl 4-hydroxy-3-methoxy-benzoate

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

Canonical_SMILES CCOC(=O)c1ccc(c(c1)OC)O

InChI 1/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3

InChI_3D 1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3

AuxInfo 1/0/N:8,9,10,1,2,3,4,5,6,7,12,11,13,14/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;d7;s5;s6s9;s7s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;3.2514,2.119,0;.866,3.5104,0;3.25,1.119,0;2.3803,-1.3797,0;-1.735,2.0001,0;0,3.0104,0;3.2485,.119,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7514,2.1183,0;2.7514,2.1198,0;3.2522,2.619,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.75,1.1198,0;3.75,1.1183,0;-2.1673,1.7489,0;

Duplicates ChEBI181310

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181310.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181310.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181310.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	MWAYRGBWOVHDDZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	1.5775
PSA	55.76
MR	51.0435
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.457
PM7_Total_Energy_ev	-2571.11091
PM7_Electronic_Energy_ev	-14060.91479
PM7_Dipole_Debye	1.97398
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	229.87
PM7_COSMO_Volue_cubic_ang	230.33
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	2.7041468671529354
OPENEYE_Name	ethyl 4-hydroxy-3-methoxy-benzoate
SMILES	c1cc(c(cc1C(=O)OCC)OC)O
Canonical_SMILES	CCOC(=O)c1ccc(c(c1)OC)O
InChI	1/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3
InChI_3D	1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3
AuxInfo	1/0/N:8,9,10,1,2,3,4,5,6,7,12,11,13,14/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;d7;s5;s6s9;s7s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;3.2514,2.119,0;.866,3.5104,0;3.25,1.119,0;2.3803,-1.3797,0;-1.735,2.0001,0;0,3.0104,0;3.2485,.119,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7514,2.1183,0;2.7514,2.1198,0;3.2522,2.619,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.75,1.1198,0;3.75,1.1183,0;-2.1673,1.7489,0;
Duplicates	ChEBI181310
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181310.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181310.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181310.sdf