CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02955 (3235)

Formula C₁₈H₃₄O₃

MW 298.46

InChIKey WBHHMMIMDMUBKC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 5.0793

PSA 57.53

MR 91.0996

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.35617

PM7_Total_Energy_ev -3557.70316

PM7_Electronic_Energy_ev -25022.15043

PM7_Dipole_Debye 2.20445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.838

PM7_LUMO_Energy_ev 0.759

PM7_COSMO_Area_square_ang 408.82

PM7_COSMO_Volue_cubic_ang 430.51

PM7_Electron_Affinity_ev -0.759

PM7_Ionization_Energy_ev 9.838

PM7_Energy_Gap_ev 10.597

PM7_Global_Hardness_ev 5.2985

PM7_Global_Softness_ev 0.18873266018684534

PM7_Chemical_Potential_ev -4.5395

PM7_Electronigativity_ev 4.5395

PM7_Back_Donation_Energy_ev -1.324625

PM7_Electrophilicity_ev 1.944612649806549

OPENEYE_Name (~{Z},12~{R})-12-hydroxyoctadec-9-enoic acid

SMILES C(=CCC(CCCCCC)O)CCCCCCCC(=O)O

Canonical_SMILES CCCCCC[C@H](C/C=CCCCCCCCC(=O)O)O

InChI 1/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1

AuxInfo 1/1/N:4,8,11,14,9,12,5,15,1,13,16,2,10,17,6,7,18,3,21,19,20/E:(20,21)/F:4,8,11,14,9,12,5,15,1,13,16,2,10,17,6,7,18,3,21,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12s13;s14;s16;s6s17;d3;s3;s18;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;s20;s21;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-3.5,7.7942,0;-5,6.9282,0;-2.5,.134,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-1.366,0;-5.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-1.366,0;-5.25,7.3612,0;-2.067,.384,0;

Duplicates DB02955

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02955.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02955.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02955.sdf

Formula	C₁₈H₃₄O₃
MW	298.46
InChIKey	WBHHMMIMDMUBKC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	5.0793
PSA	57.53
MR	91.0996
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.35617
PM7_Total_Energy_ev	-3557.70316
PM7_Electronic_Energy_ev	-25022.15043
PM7_Dipole_Debye	2.20445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.838
PM7_LUMO_Energy_ev	0.759
PM7_COSMO_Area_square_ang	408.82
PM7_COSMO_Volue_cubic_ang	430.51
PM7_Electron_Affinity_ev	-0.759
PM7_Ionization_Energy_ev	9.838
PM7_Energy_Gap_ev	10.597
PM7_Global_Hardness_ev	5.2985
PM7_Global_Softness_ev	0.18873266018684534
PM7_Chemical_Potential_ev	-4.5395
PM7_Electronigativity_ev	4.5395
PM7_Back_Donation_Energy_ev	-1.324625
PM7_Electrophilicity_ev	1.944612649806549
OPENEYE_Name	(~{Z},12~{R})-12-hydroxyoctadec-9-enoic acid
SMILES	C(=CCC(CCCCCC)O)CCCCCCCC(=O)O
Canonical_SMILES	CCCCCC[C@H](C/C=CCCCCCCCC(=O)O)O
InChI	1/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1
AuxInfo	1/1/N:4,8,11,14,9,12,5,15,1,13,16,2,10,17,6,7,18,3,21,19,20/E:(20,21)/F:4,8,11,14,9,12,5,15,1,13,16,2,10,17,6,7,18,3,21,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12s13;s14;s16;s6s17;d3;s3;s18;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;s20;s21;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-3.5,7.7942,0;-5,6.9282,0;-2.5,.134,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-1.366,0;-5.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-1.366,0;-5.25,7.3612,0;-2.067,.384,0;
Duplicates	DB02955
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02955.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02955.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02955.sdf