CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194956 (108144)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey XSZSNLOPIWWFHS-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

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

logP 1.7124

PSA 46.53

MR 49.2858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.17375

PM7_Total_Energy_ev -2276.33686

PM7_Electronic_Energy_ev -12256.30716

PM7_Dipole_Debye 2.90959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0

PM7_COSMO_Area_square_ang 217.45

PM7_COSMO_Volue_cubic_ang 222.71

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 2.2695

OPENEYE_Name 3-(2-methoxyphenyl)propanoic acid

SMILES c1ccc(c(c1)CCC(=O)O)OC

Canonical_SMILES COc1ccccc1CCC(=O)O

InChI 1/C10H12O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

AuxInfo 1/1/N:8,1,2,3,4,9,10,5,6,7,11,12,13/E:(11,12)/F:8,1,2,3,4,9,10,5,6,7,12,11,13/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7s9;d7;s7;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;4.3345,2.4925,0;3.4729,3.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;3.9067,4.2437,0;

Duplicates ChEBI194956

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194956.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194956.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194956.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	XSZSNLOPIWWFHS-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
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
logP	1.7124
PSA	46.53
MR	49.2858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.17375
PM7_Total_Energy_ev	-2276.33686
PM7_Electronic_Energy_ev	-12256.30716
PM7_Dipole_Debye	2.90959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0
PM7_COSMO_Area_square_ang	217.45
PM7_COSMO_Volue_cubic_ang	222.71
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	2.2695
OPENEYE_Name	3-(2-methoxyphenyl)propanoic acid
SMILES	c1ccc(c(c1)CCC(=O)O)OC
Canonical_SMILES	COc1ccccc1CCC(=O)O
InChI	1/C10H12O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
AuxInfo	1/1/N:8,1,2,3,4,9,10,5,6,7,11,12,13/E:(11,12)/F:8,1,2,3,4,9,10,5,6,7,12,11,13/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7s9;d7;s7;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;4.3345,2.4925,0;3.4729,3.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;3.9067,4.2437,0;
Duplicates	ChEBI194956
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194956.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194956.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194956.sdf