CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193415 (106757)

Formula C₁₄H₁₈O₅

MW 266.29

InChIKey CRNYOXYZHUISBD-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 2.2422

PSA 86.99

MR 72.2448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.26609

PM7_Total_Energy_ev -3439.3678

PM7_Electronic_Energy_ev -23271.09277

PM7_Dipole_Debye 1.40704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 283.75

PM7_COSMO_Volue_cubic_ang 327.02

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 8.85

PM7_Global_Hardness_ev 4.425

PM7_Global_Softness_ev 0.22598870056497175

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.10625

PM7_Electrophilicity_ev 2.402409152542373

OPENEYE_Name 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]acetic acid

SMILES c1c(c(c(c(c1O)CC(=O)O)OC)CC=C(C)C)O

Canonical_SMILES COc1c(CC=C(C)C)c(O)cc(c1CC(=O)O)O

InChI 1/C14H18O5/c1-8(2)4-5-9-11(15)7-12(16)10(6-13(17)18)14(9)19-3/h4,7,15-16H,5-6H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H18O5/c1-8(2)4-5-9-11(15)7-12(16)10(6-13(17)18)14(9)19-3/h4,7,15-16H,5-6H2,1-3H3,(H,17,18)

AuxInfo 1/1/N:10,11,12,7,13,14,1,8,2,3,4,5,9,6,16,17,15,18,19/E:(1,2)(17,18)/F:10,11,12,7,13,14,1,8,2,3,4,5,9,6,16,17,18,15,19/E:(1,2)/rA:37nCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;s8;s8;;s2s7;s3s9;d9;s4;s5;s9;s6s12;s1;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;2.6025,2.4976,0;-4.3345,2.4925,0;-3.4641,.995,0;-.866,3.5104,0;-1.735,2.0001,0;1.735,2.0001,0;3.467,1.995,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.6054,3.4976,0;0,3.0104,0;0,-.5,0;-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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.7321,-.5038,0;2.1662,.2456,0;3.0392,3.7463,0;

Duplicates ChEBI193415

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193415.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193415.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193415.sdf

Formula	C₁₄H₁₈O₅
MW	266.29
InChIKey	CRNYOXYZHUISBD-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	2.2422
PSA	86.99
MR	72.2448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.26609
PM7_Total_Energy_ev	-3439.3678
PM7_Electronic_Energy_ev	-23271.09277
PM7_Dipole_Debye	1.40704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	283.75
PM7_COSMO_Volue_cubic_ang	327.02
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	8.85
PM7_Global_Hardness_ev	4.425
PM7_Global_Softness_ev	0.22598870056497175
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.10625
PM7_Electrophilicity_ev	2.402409152542373
OPENEYE_Name	2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]acetic acid
SMILES	c1c(c(c(c(c1O)CC(=O)O)OC)CC=C(C)C)O
Canonical_SMILES	COc1c(CC=C(C)C)c(O)cc(c1CC(=O)O)O
InChI	1/C14H18O5/c1-8(2)4-5-9-11(15)7-12(16)10(6-13(17)18)14(9)19-3/h4,7,15-16H,5-6H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H18O5/c1-8(2)4-5-9-11(15)7-12(16)10(6-13(17)18)14(9)19-3/h4,7,15-16H,5-6H2,1-3H3,(H,17,18)
AuxInfo	1/1/N:10,11,12,7,13,14,1,8,2,3,4,5,9,6,16,17,15,18,19/E:(1,2)(17,18)/F:10,11,12,7,13,14,1,8,2,3,4,5,9,6,16,17,18,15,19/E:(1,2)/rA:37nCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;s8;s8;;s2s7;s3s9;d9;s4;s5;s9;s6s12;s1;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;2.6025,2.4976,0;-4.3345,2.4925,0;-3.4641,.995,0;-.866,3.5104,0;-1.735,2.0001,0;1.735,2.0001,0;3.467,1.995,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.6054,3.4976,0;0,3.0104,0;0,-.5,0;-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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.7321,-.5038,0;2.1662,.2456,0;3.0392,3.7463,0;
Duplicates	ChEBI193415
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193415.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193415.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193415.sdf