CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101406 (1483)

Formula C₁₈H₂₈O₄

MW 308.42

InChIKey FMKYGAMULVEKBT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 12

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 1

XLogP3 0

XLogP 5.12

logP 5

PSA 66.76

MR 89.9863

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.56706

PM7_Total_Energy_ev -3771.32541

PM7_Electronic_Energy_ev -29445.5729

PM7_Dipole_Debye 3.74048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 349.1

PM7_COSMO_Volue_cubic_ang 411.46

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 8.675

PM7_Global_Hardness_ev 4.3375

PM7_Global_Softness_ev 0.23054755043227665

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -1.084375

PM7_Electrophilicity_ev 2.853671498559078

OPENEYE_Name 2-hydroxy-6-undecoxy-benzoic acid

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

Canonical_SMILES CCCCCCCCCCCOc1cccc(c1C(=O)O)O

InChI 1/C18H28O4/c1-2-3-4-5-6-7-8-9-10-14-22-16-13-11-12-15(19)17(16)18(20)21/h11-13,19H,2-10,14H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-14-22-16-13-11-12-15(19)17(16)18(20)21/h11-13,19H,2-10,14H2,1H3,(H,20,21)

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,16,17,1,2,3,18,5,6,4,7,20,19,21,22/E:(20,21)/F:8,9,10,11,12,13,14,15,16,17,1,2,3,18,5,6,4,7,20,21,19,22/rA:50nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;d7;s5;s7;s6s18;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-9.5263,8.5104,0;-8.6603,8.0104,0;-7.7942,7.5104,0;-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;-9.2763,8.9434,0;-9.7763,8.0774,0;-9.9593,8.7604,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-7.5442,7.9434,0;-8.0442,7.0774,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-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 CHEMBL101406

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101406.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101406.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101406.sdf

Formula	C₁₈H₂₈O₄
MW	308.42
InChIKey	FMKYGAMULVEKBT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	12
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	1
XLogP3	0
XLogP	5.12
logP	5
PSA	66.76
MR	89.9863
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.56706
PM7_Total_Energy_ev	-3771.32541
PM7_Electronic_Energy_ev	-29445.5729
PM7_Dipole_Debye	3.74048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	349.1
PM7_COSMO_Volue_cubic_ang	411.46
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	8.675
PM7_Global_Hardness_ev	4.3375
PM7_Global_Softness_ev	0.23054755043227665
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-1.084375
PM7_Electrophilicity_ev	2.853671498559078
OPENEYE_Name	2-hydroxy-6-undecoxy-benzoic acid
SMILES	c1cc(c(c(c1)OCCCCCCCCCCC)C(=O)O)O
Canonical_SMILES	CCCCCCCCCCCOc1cccc(c1C(=O)O)O
InChI	1/C18H28O4/c1-2-3-4-5-6-7-8-9-10-14-22-16-13-11-12-15(19)17(16)18(20)21/h11-13,19H,2-10,14H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-14-22-16-13-11-12-15(19)17(16)18(20)21/h11-13,19H,2-10,14H2,1H3,(H,20,21)
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,16,17,1,2,3,18,5,6,4,7,20,19,21,22/E:(20,21)/F:8,9,10,11,12,13,14,15,16,17,1,2,3,18,5,6,4,7,20,21,19,22/rA:50nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;d7;s5;s7;s6s18;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-9.5263,8.5104,0;-8.6603,8.0104,0;-7.7942,7.5104,0;-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;-9.2763,8.9434,0;-9.7763,8.0774,0;-9.9593,8.7604,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-7.5442,7.9434,0;-8.0442,7.0774,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-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	CHEMBL101406
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101406.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101406.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101406.sdf