CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1845 (404)

Formula C₁₂H₁₄O₃

MW 206.24

InChIKey LBSJJNAMGVDGCU-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.5991

PSA 57.53

MR 59.1443

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.50552

PM7_Total_Energy_ev -2549.20632

PM7_Electronic_Energy_ev -14849.65647

PM7_Dipole_Debye 1.99157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 245.75

PM7_COSMO_Volue_cubic_ang 258.99

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 8.82

PM7_Global_Hardness_ev 4.41

PM7_Global_Softness_ev 0.22675736961451248

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.1025

PM7_Electrophilicity_ev 2.805065306122449

OPENEYE_Name 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid

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

Canonical_SMILES CC(=CCc1cc(ccc1O)C(=O)O)C

InChI 1/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)

AuxInfo 1/1/N:10,11,7,12,1,2,3,9,5,4,6,8,14,13,15/E:(1,2)(14,15)/F:10,11,7,12,1,2,3,9,5,4,6,8,14,15,13/E:(1,2)/rA:29nCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;d7;s9;s9;s5s7;d8;s6;s8;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;0,-1,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;.866,-2,0;

Duplicates ChEBI1845;ChEBI31111

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1845.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1845.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1845.sdf

Formula	C₁₂H₁₄O₃
MW	206.24
InChIKey	LBSJJNAMGVDGCU-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.5991
PSA	57.53
MR	59.1443
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.50552
PM7_Total_Energy_ev	-2549.20632
PM7_Electronic_Energy_ev	-14849.65647
PM7_Dipole_Debye	1.99157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	245.75
PM7_COSMO_Volue_cubic_ang	258.99
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	8.82
PM7_Global_Hardness_ev	4.41
PM7_Global_Softness_ev	0.22675736961451248
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.1025
PM7_Electrophilicity_ev	2.805065306122449
OPENEYE_Name	4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid
SMILES	c1cc(c(cc1C(=O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)C(=O)O)C
InChI	1/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)
AuxInfo	1/1/N:10,11,7,12,1,2,3,9,5,4,6,8,14,13,15/E:(1,2)(14,15)/F:10,11,7,12,1,2,3,9,5,4,6,8,14,15,13/E:(1,2)/rA:29nCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;d7;s9;s9;s5s7;d8;s6;s8;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;0,-1,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;.866,-2,0;
Duplicates	ChEBI1845;ChEBI31111
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1845.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1845.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1845.sdf