CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193358 (106708)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey SFIFXVLZVMNCHU-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

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 0.11

logP 1.418

PSA 66.76

MR 51.3088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.00551

PM7_Total_Energy_ev -2571.88206

PM7_Electronic_Energy_ev -13693.53068

PM7_Dipole_Debye 1.77779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 229.47

PM7_COSMO_Volue_cubic_ang 234.39

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 2.3158076818231383

OPENEYE_Name 3-(3-hydroxy-5-methoxy-phenyl)propanoic acid

SMILES c1c(cc(cc1O)OC)CCC(=O)O

Canonical_SMILES COc1cc(CCC(=O)O)cc(c1)O

InChI 1/C10H12O4/c1-14-9-5-7(2-3-10(12)13)4-8(11)6-9/h4-6,11H,2-3H2,1H3,(H,12,13)/f/h12H

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

AuxInfo 1/1/N:8,9,10,1,2,3,4,5,6,7,12,11,13,14/E:(12,13)/F:8,9,10,1,2,3,4,5,6,7,12,13,11,14/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s4;s7s9;d7;s5;s7;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.4634,-1.0063,0;-.866,3.5104,0;-1.7328,-.0038,0;-2.5981,-.505,0;-4.3301,-.5075,0;1.7328,-.0038,0;-3.4619,-2.0063,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-2.3475,-.9377,0;2.1662,.2456,0;-3.8946,-2.2569,0;

Duplicates ChEBI193358

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193358.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193358.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193358.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	SFIFXVLZVMNCHU-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
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	0.11
logP	1.418
PSA	66.76
MR	51.3088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.00551
PM7_Total_Energy_ev	-2571.88206
PM7_Electronic_Energy_ev	-13693.53068
PM7_Dipole_Debye	1.77779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	229.47
PM7_COSMO_Volue_cubic_ang	234.39
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	2.3158076818231383
OPENEYE_Name	3-(3-hydroxy-5-methoxy-phenyl)propanoic acid
SMILES	c1c(cc(cc1O)OC)CCC(=O)O
Canonical_SMILES	COc1cc(CCC(=O)O)cc(c1)O
InChI	1/C10H12O4/c1-14-9-5-7(2-3-10(12)13)4-8(11)6-9/h4-6,11H,2-3H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H12O4/c1-14-9-5-7(2-3-10(12)13)4-8(11)6-9/h4-6,11H,2-3H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,9,10,1,2,3,4,5,6,7,12,11,13,14/E:(12,13)/F:8,9,10,1,2,3,4,5,6,7,12,13,11,14/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s4;s7s9;d7;s5;s7;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.4634,-1.0063,0;-.866,3.5104,0;-1.7328,-.0038,0;-2.5981,-.505,0;-4.3301,-.5075,0;1.7328,-.0038,0;-3.4619,-2.0063,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-2.3475,-.9377,0;2.1662,.2456,0;-3.8946,-2.2569,0;
Duplicates	ChEBI193358
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193358.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193358.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193358.sdf