CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04801 (5133)

Formula C₁₈H₃₄O₂

MW 282.47

InChIKey UWHZIFQPPBDJPM-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.11

logP 6.1085

PSA 37.3

MR 89.9378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.16154

PM7_Total_Energy_ev -3262.25127

PM7_Electronic_Energy_ev -26763.53892

PM7_Dipole_Debye 1.94305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev 0.863

PM7_COSMO_Area_square_ang 341.12

PM7_COSMO_Volue_cubic_ang 429.02

PM7_Electron_Affinity_ev -0.863

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 10.497

PM7_Global_Hardness_ev 5.2485

PM7_Global_Softness_ev 0.1905306277984186

PM7_Chemical_Potential_ev -4.3855

PM7_Electronigativity_ev 4.3855

PM7_Back_Donation_Energy_ev -1.312125

PM7_Electrophilicity_ev 1.8322006525674002

OPENEYE_Name (~{Z})-octadec-11-enoic acid

SMILES C(=CCCCCCCCCCC(=O)O)CCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCCCC(=O)O

InChI 1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-

AuxInfo 1/1/N:4,8,12,13,9,5,1,2,6,10,14,16,18,17,15,11,7,3,19,20/E:(19,20)/F:4,8,12,13,9,5,1,2,6,10,14,16,18,17,15,11,7,3,20,19/rA:54nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s12;s10;s11;s14;s15;s16s17;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.5,-.866,0;4.5,-9.5263,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;4,-8.6603,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;3.5,-7.7942,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;4,-10.3923,0;5.5,-9.5263,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;5.75,-9.9593,0;

Duplicates DB04801

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04801.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04801.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04801.sdf

Formula	C₁₈H₃₄O₂
MW	282.47
InChIKey	UWHZIFQPPBDJPM-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.11
logP	6.1085
PSA	37.3
MR	89.9378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.16154
PM7_Total_Energy_ev	-3262.25127
PM7_Electronic_Energy_ev	-26763.53892
PM7_Dipole_Debye	1.94305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	0.863
PM7_COSMO_Area_square_ang	341.12
PM7_COSMO_Volue_cubic_ang	429.02
PM7_Electron_Affinity_ev	-0.863
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	10.497
PM7_Global_Hardness_ev	5.2485
PM7_Global_Softness_ev	0.1905306277984186
PM7_Chemical_Potential_ev	-4.3855
PM7_Electronigativity_ev	4.3855
PM7_Back_Donation_Energy_ev	-1.312125
PM7_Electrophilicity_ev	1.8322006525674002
OPENEYE_Name	(~{Z})-octadec-11-enoic acid
SMILES	C(=CCCCCCCCCCC(=O)O)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCC(=O)O
InChI	1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-
AuxInfo	1/1/N:4,8,12,13,9,5,1,2,6,10,14,16,18,17,15,11,7,3,19,20/E:(19,20)/F:4,8,12,13,9,5,1,2,6,10,14,16,18,17,15,11,7,3,20,19/rA:54nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s12;s10;s11;s14;s15;s16s17;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.5,-.866,0;4.5,-9.5263,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;4,-8.6603,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;3.5,-7.7942,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;4,-10.3923,0;5.5,-9.5263,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;5.75,-9.9593,0;
Duplicates	DB04801
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04801.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04801.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04801.sdf