CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102205 (2366)

Formula C₁₅H₂₂O₄

MW 266.34

InChIKey GUTZZGLHYZZGTE-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 9

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 3.64

logP 3.8297

PSA 66.76

MR 75.5653

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.92175

PM7_Total_Energy_ev -3321.26501

PM7_Electronic_Energy_ev -21841.26863

PM7_Dipole_Debye 4.10214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 325.12

PM7_COSMO_Volue_cubic_ang 345.9

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 9.094

PM7_Global_Hardness_ev 4.547

PM7_Global_Softness_ev 0.21992522542335605

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -1.13675

PM7_Electrophilicity_ev 2.842209808665054

OPENEYE_Name 2-hydroxy-6-octoxy-benzoic acid

SMILES c1cc(c(c(c1)OCCCCCCCC)C(=O)O)O

Canonical_SMILES CCCCCCCCOc1cccc(c1C(=O)O)O

InChI 1/C15H22O4/c1-2-3-4-5-6-7-11-19-13-10-8-9-12(16)14(13)15(17)18/h8-10,16H,2-7,11H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H22O4/c1-2-3-4-5-6-7-11-19-13-10-8-9-12(16)14(13)15(17)18/h8-10,16H,2-7,11H2,1H3,(H,17,18)

AuxInfo 1/1/N:8,9,10,11,12,13,14,1,2,3,15,5,6,4,7,17,16,18,19/E:(17,18)/F:8,9,10,11,12,13,14,1,2,3,15,5,6,4,7,17,18,16,19/rA:41nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s8;s9;s10;s11;s12;s13;s14;d7;s5;s7;s6s15;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-6.9282,7.0104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;2.5995,1.4976,0;1.7328,-.0038,0;1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-7.3612,7.2604,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;2.1662,.2456,0;2.1717,3.2489,0;

Duplicates CHEMBL102205

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102205.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102205.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102205.sdf

Formula	C₁₅H₂₂O₄
MW	266.34
InChIKey	GUTZZGLHYZZGTE-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	9
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	3.64
logP	3.8297
PSA	66.76
MR	75.5653
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.92175
PM7_Total_Energy_ev	-3321.26501
PM7_Electronic_Energy_ev	-21841.26863
PM7_Dipole_Debye	4.10214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	325.12
PM7_COSMO_Volue_cubic_ang	345.9
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	9.094
PM7_Global_Hardness_ev	4.547
PM7_Global_Softness_ev	0.21992522542335605
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-1.13675
PM7_Electrophilicity_ev	2.842209808665054
OPENEYE_Name	2-hydroxy-6-octoxy-benzoic acid
SMILES	c1cc(c(c(c1)OCCCCCCCC)C(=O)O)O
Canonical_SMILES	CCCCCCCCOc1cccc(c1C(=O)O)O
InChI	1/C15H22O4/c1-2-3-4-5-6-7-11-19-13-10-8-9-12(16)14(13)15(17)18/h8-10,16H,2-7,11H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H22O4/c1-2-3-4-5-6-7-11-19-13-10-8-9-12(16)14(13)15(17)18/h8-10,16H,2-7,11H2,1H3,(H,17,18)
AuxInfo	1/1/N:8,9,10,11,12,13,14,1,2,3,15,5,6,4,7,17,16,18,19/E:(17,18)/F:8,9,10,11,12,13,14,1,2,3,15,5,6,4,7,17,18,16,19/rA:41nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s8;s9;s10;s11;s12;s13;s14;d7;s5;s7;s6s15;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-6.9282,7.0104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;2.5995,1.4976,0;1.7328,-.0038,0;1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-7.3612,7.2604,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;2.1662,.2456,0;2.1717,3.2489,0;
Duplicates	CHEMBL102205
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102205.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102205.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102205.sdf