CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07208_p0_t0 (6601)

Formula C₁₈H₃₀O₄

MW 310.43

InChIKey OJFOOCZBVPQYRS-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 8

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 4.0343

PSA 74.6

MR 90.8256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.71432

PM7_Total_Energy_ev -3797.91024

PM7_Electronic_Energy_ev -30024.27571

PM7_Dipole_Debye 3.87494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev 0.69

PM7_COSMO_Area_square_ang 343.63

PM7_COSMO_Volue_cubic_ang 446.23

PM7_Electron_Affinity_ev -0.69

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 10.134

PM7_Global_Hardness_ev 5.067

PM7_Global_Softness_ev 0.19735543714229328

PM7_Chemical_Potential_ev -4.377

PM7_Electronigativity_ev 4.377

PM7_Back_Donation_Energy_ev -1.26675

PM7_Electrophilicity_ev 1.890480461811723

OPENEYE_Name (8~{E},10~{S},12~{Z})-10-hydroxy-6-oxo-octadeca-8,12-dienoic acid

SMILES C(=CC(CC=CCCCCC)O)CC(=O)CCCCC(=O)O

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

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

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

AuxInfo 1/1/N:7,13,17,14,9,2,3,15,16,1,10,11,4,8,12,18,5,6,22,19,20,21/E:(21,22)/F:7,13,17,14,9,2,3,15,16,1,10,11,4,8,12,18,5,6,22,19,21,20/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;w1;;;;s1s5;s2;s3;s5;s6;s7;s9;s11;s12s15;s13s14;s4s10;d5;d6;s6;s18;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;.5,-4.3301,0;1,-3.4641,0;-.5,-.866,0;-1,1.7321,0;-6,1.7321,0;3,-8.6603,0;-.5,.866,0;1,-5.1962,0;.5,-2.5981,0;-2,1.7321,0;-5,1.7321,0;2.5,-7.7942,0;1.5,-6.0622,0;-3,1.7321,0;-4,1.7321,0;2,-6.9282,0;0,-1.7321,0;-.5,2.5981,0;-6.5,2.5981,0;-6.5,.866,0;-.866,-2.2321,0;.5,0,0;0,-4.3301,0;1.5,-3.4641,0;-1,-.866,0;3.433,-8.4103,0;2.567,-8.9103,0;3.25,-9.0933,0;-.933,.616,0;-.067,1.116,0;1.433,-4.9462,0;.567,-5.4462,0;.067,-2.8481,0;.933,-2.3481,0;-2,1.2321,0;-2,2.2321,0;-5,2.2321,0;-5,1.2321,0;2.067,-8.0442,0;2.933,-7.5442,0;1.933,-5.8122,0;1.067,-6.3122,0;-3,1.2321,0;-3,2.2321,0;-4,2.2321,0;-4,1.2321,0;1.567,-7.1782,0;2.433,-6.6782,0;.433,-1.4821,0;-7,.866,0;-1.299,-1.9821,0;

Duplicates DB07208_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07208_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07208_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07208_p0_t0.sdf

Formula	C₁₈H₃₀O₄
MW	310.43
InChIKey	OJFOOCZBVPQYRS-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	8
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	4.0343
PSA	74.6
MR	90.8256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.71432
PM7_Total_Energy_ev	-3797.91024
PM7_Electronic_Energy_ev	-30024.27571
PM7_Dipole_Debye	3.87494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	0.69
PM7_COSMO_Area_square_ang	343.63
PM7_COSMO_Volue_cubic_ang	446.23
PM7_Electron_Affinity_ev	-0.69
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	10.134
PM7_Global_Hardness_ev	5.067
PM7_Global_Softness_ev	0.19735543714229328
PM7_Chemical_Potential_ev	-4.377
PM7_Electronigativity_ev	4.377
PM7_Back_Donation_Energy_ev	-1.26675
PM7_Electrophilicity_ev	1.890480461811723
OPENEYE_Name	(8~{E},10~{S},12~{Z})-10-hydroxy-6-oxo-octadeca-8,12-dienoic acid
SMILES	C(=CC(CC=CCCCCC)O)CC(=O)CCCCC(=O)O
Canonical_SMILES	CCCCC/C=CC[C@@H](/C=C/CC(=O)CCCCC(=O)O)O
InChI	1/C18H30O4/c1-2-3-4-5-6-7-11-16(19)13-10-14-17(20)12-8-9-15-18(21)22/h6-7,10,13,16,19H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H30O4/c1-2-3-4-5-6-7-11-16(19)13-10-14-17(20)12-8-9-15-18(21)22/h6-7,10,13,16,19H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10+/t16-/m0/s1
AuxInfo	1/1/N:7,13,17,14,9,2,3,15,16,1,10,11,4,8,12,18,5,6,22,19,20,21/E:(21,22)/F:7,13,17,14,9,2,3,15,16,1,10,11,4,8,12,18,5,6,22,19,21,20/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;w1;;;;s1s5;s2;s3;s5;s6;s7;s9;s11;s12s15;s13s14;s4s10;d5;d6;s6;s18;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;.5,-4.3301,0;1,-3.4641,0;-.5,-.866,0;-1,1.7321,0;-6,1.7321,0;3,-8.6603,0;-.5,.866,0;1,-5.1962,0;.5,-2.5981,0;-2,1.7321,0;-5,1.7321,0;2.5,-7.7942,0;1.5,-6.0622,0;-3,1.7321,0;-4,1.7321,0;2,-6.9282,0;0,-1.7321,0;-.5,2.5981,0;-6.5,2.5981,0;-6.5,.866,0;-.866,-2.2321,0;.5,0,0;0,-4.3301,0;1.5,-3.4641,0;-1,-.866,0;3.433,-8.4103,0;2.567,-8.9103,0;3.25,-9.0933,0;-.933,.616,0;-.067,1.116,0;1.433,-4.9462,0;.567,-5.4462,0;.067,-2.8481,0;.933,-2.3481,0;-2,1.2321,0;-2,2.2321,0;-5,2.2321,0;-5,1.2321,0;2.067,-8.0442,0;2.933,-7.5442,0;1.933,-5.8122,0;1.067,-6.3122,0;-3,1.2321,0;-3,2.2321,0;-4,2.2321,0;-4,1.2321,0;1.567,-7.1782,0;2.433,-6.6782,0;.433,-1.4821,0;-7,.866,0;-1.299,-1.9821,0;
Duplicates	DB07208_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07208_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07208_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07208_p0_t0.sdf