CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190941_s0 (2533204)

Formula C₁₈H₃₀O₄

MW 310.43

InChIKey MFZRTUAMBHHFIO-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 3.6021

PSA 77.76

MR 91.3134

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.40374

PM7_Total_Energy_ev -3797.58292

PM7_Electronic_Energy_ev -26089.13907

PM7_Dipole_Debye 1.55227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 407.7

PM7_COSMO_Volue_cubic_ang 426.53

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 2.9406035504729973

OPENEYE_Name (9~{R},10~{E},12~{Z},14~{E},16~{S})-9,16-dihydroxyoctadeca-10,12,14-trienoic acid

SMILES C(=CC=CC(CCCCCCCC(=O)O)O)C=CC(CC)O

Canonical_SMILES CC[C@@H](/C=C/C=CC=C[C@@H](CCCCCCCC(=O)O)O)O

InChI 1/C18H30O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16-17,19-20H,2-5,9,11,13,15H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H30O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16-17,19-20H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6-,12-8+,14-10+/t16-,17+/m0/s1

AuxInfo 1/1/N:8,10,13,14,12,1,2,3,15,4,11,5,16,6,9,17,18,7,21,22,19,20/E:(21,22)/F:8,10,13,14,12,1,2,3,15,4,11,5,16,6,9,17,18,7,21,22,20,19/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;s7;s8;s9;s11;s12;s13;s14;s15;s5s10;s6s16;d7;s7;s17;s18;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;4,-10.3923,0;-3,3.4641,0;3.5,-9.5263,0;-2.5,2.5981,0;3,-8.6603,0;2.5,-7.7942,0;2,-6.9282,0;1.5,-6.0622,0;1,-5.1962,0;.5,-4.3301,0;-2,1.7321,0;0,-3.4641,0;5,-10.3923,0;3.5,-11.2583,0;-1.134,2.2321,0;-.866,-3.9641,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.75,.433,0;-1,-2.5981,0;-2.567,3.7141,0;-3.433,3.2141,0;-3.25,3.8971,0;3.933,-9.2763,0;3.067,-9.7763,0;-2.933,2.3481,0;-2.067,2.8481,0;3.433,-8.4103,0;2.567,-8.9103,0;2.933,-7.5442,0;2.067,-8.0442,0;2.433,-6.6782,0;1.567,-7.1782,0;1.933,-5.8122,0;1.067,-6.3122,0;1.433,-4.9462,0;.567,-5.4462,0;.933,-4.0801,0;.067,-4.5801,0;-2.433,1.4821,0;.433,-3.2141,0;3.75,-11.6913,0;-1.134,2.7321,0;-1.299,-3.7141,0;

Duplicates CHEMBL5190941_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190941_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190941_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190941_s0.sdf

Formula	C₁₈H₃₀O₄
MW	310.43
InChIKey	MFZRTUAMBHHFIO-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	3.6021
PSA	77.76
MR	91.3134
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.40374
PM7_Total_Energy_ev	-3797.58292
PM7_Electronic_Energy_ev	-26089.13907
PM7_Dipole_Debye	1.55227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	407.7
PM7_COSMO_Volue_cubic_ang	426.53
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	2.9406035504729973
OPENEYE_Name	(9~{R},10~{E},12~{Z},14~{E},16~{S})-9,16-dihydroxyoctadeca-10,12,14-trienoic acid
SMILES	C(=CC=CC(CCCCCCCC(=O)O)O)C=CC(CC)O
Canonical_SMILES	CC[C@@H](/C=C/C=CC=C[C@@H](CCCCCCCC(=O)O)O)O
InChI	1/C18H30O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16-17,19-20H,2-5,9,11,13,15H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H30O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16-17,19-20H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6-,12-8+,14-10+/t16-,17+/m0/s1
AuxInfo	1/1/N:8,10,13,14,12,1,2,3,15,4,11,5,16,6,9,17,18,7,21,22,19,20/E:(21,22)/F:8,10,13,14,12,1,2,3,15,4,11,5,16,6,9,17,18,7,21,22,20,19/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;s7;s8;s9;s11;s12;s13;s14;s15;s5s10;s6s16;d7;s7;s17;s18;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;4,-10.3923,0;-3,3.4641,0;3.5,-9.5263,0;-2.5,2.5981,0;3,-8.6603,0;2.5,-7.7942,0;2,-6.9282,0;1.5,-6.0622,0;1,-5.1962,0;.5,-4.3301,0;-2,1.7321,0;0,-3.4641,0;5,-10.3923,0;3.5,-11.2583,0;-1.134,2.2321,0;-.866,-3.9641,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.75,.433,0;-1,-2.5981,0;-2.567,3.7141,0;-3.433,3.2141,0;-3.25,3.8971,0;3.933,-9.2763,0;3.067,-9.7763,0;-2.933,2.3481,0;-2.067,2.8481,0;3.433,-8.4103,0;2.567,-8.9103,0;2.933,-7.5442,0;2.067,-8.0442,0;2.433,-6.6782,0;1.567,-7.1782,0;1.933,-5.8122,0;1.067,-6.3122,0;1.433,-4.9462,0;.567,-5.4462,0;.933,-4.0801,0;.067,-4.5801,0;-2.433,1.4821,0;.433,-3.2141,0;3.75,-11.6913,0;-1.134,2.7321,0;-1.299,-3.7141,0;
Duplicates	CHEMBL5190941_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190941_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190941_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190941_s0.sdf