CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193262_s0 (106627)

Formula C₁₈H₃₀O₃

MW 294.43

InChIKey OTAWOAZBNLPFQR-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 15

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 1

XLogP3 0

XLogP 5.03

logP 4.3025

PSA 57.53

MR 89.2616

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.77654

PM7_Total_Energy_ev -3501.98929

PM7_Electronic_Energy_ev -24119.02159

PM7_Dipole_Debye 2.60619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev 0.25

PM7_COSMO_Area_square_ang 401.93

PM7_COSMO_Volue_cubic_ang 417.27

PM7_Electron_Affinity_ev -0.25

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 9.724

PM7_Global_Hardness_ev 4.862

PM7_Global_Softness_ev 0.20567667626491157

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -1.2155

PM7_Electrophilicity_ev 2.1874273961332786

OPENEYE_Name (~{E},8~{S})-8-hydroxyoctadec-11-en-9-ynoic acid

SMILES C(#CC(CCCCCCC(=O)O)O)C=CCCCCCC

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

InChI 1/C18H30O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h7-8,17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H30O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h7-8,17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-7+/t17-/m1/s1

AuxInfo 1/1/N:6,9,12,13,10,7,4,3,15,14,1,16,11,2,17,8,18,5,21,19,20/E:(20,21)/F:6,9,12,13,10,7,4,3,15,14,1,16,11,2,17,8,18,5,21,20,19/rA:51cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;;s4;s5;s6;s7;s8;s9;s10s12;s11;s14;s15;s16;s2s17;d5;s5;s18;s3;s4;s6;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:;1,0,0;-1,0,0;-1.5,-.866,0;9,0,0;-7.5,-.866,0;-2.5,-.866,0;8,0,0;-6.5,-.866,0;-3.5,-.866,0;7,0,0;-5.5,-.866,0;-4.5,-.866,0;6,0,0;5,0,0;4,0,0;3,0,0;2,0,0;9.5,-.866,0;9.5,.866,0;2,1,0;-1.25,.433,0;-1.25,-1.299,0;-7.5,-1.366,0;-7.5,-.366,0;-8,-.866,0;-2.5,-1.366,0;-2.5,-.366,0;8,-.5,0;8,.5,0;-6.5,-.366,0;-6.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;7,-.5,0;7,.5,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;6,-.5,0;6,.5,0;5,-.5,0;5,.5,0;4,-.5,0;4,.5,0;3,-.5,0;3,.5,0;2,-.5,0;10,.866,0;1.567,1.25,0;

Duplicates ChEBI193262_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193262_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193262_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193262_s0.sdf

Formula	C₁₈H₃₀O₃
MW	294.43
InChIKey	OTAWOAZBNLPFQR-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	15
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	1
XLogP3	0
XLogP	5.03
logP	4.3025
PSA	57.53
MR	89.2616
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.77654
PM7_Total_Energy_ev	-3501.98929
PM7_Electronic_Energy_ev	-24119.02159
PM7_Dipole_Debye	2.60619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	0.25
PM7_COSMO_Area_square_ang	401.93
PM7_COSMO_Volue_cubic_ang	417.27
PM7_Electron_Affinity_ev	-0.25
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	9.724
PM7_Global_Hardness_ev	4.862
PM7_Global_Softness_ev	0.20567667626491157
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-1.2155
PM7_Electrophilicity_ev	2.1874273961332786
OPENEYE_Name	(~{E},8~{S})-8-hydroxyoctadec-11-en-9-ynoic acid
SMILES	C(#CC(CCCCCCC(=O)O)O)C=CCCCCCC
Canonical_SMILES	CCCCCC/C=C/C#C[C@H](CCCCCCC(=O)O)O
InChI	1/C18H30O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h7-8,17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H30O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h7-8,17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-7+/t17-/m1/s1
AuxInfo	1/1/N:6,9,12,13,10,7,4,3,15,14,1,16,11,2,17,8,18,5,21,19,20/E:(20,21)/F:6,9,12,13,10,7,4,3,15,14,1,16,11,2,17,8,18,5,21,20,19/rA:51cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;;s4;s5;s6;s7;s8;s9;s10s12;s11;s14;s15;s16;s2s17;d5;s5;s18;s3;s4;s6;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:;1,0,0;-1,0,0;-1.5,-.866,0;9,0,0;-7.5,-.866,0;-2.5,-.866,0;8,0,0;-6.5,-.866,0;-3.5,-.866,0;7,0,0;-5.5,-.866,0;-4.5,-.866,0;6,0,0;5,0,0;4,0,0;3,0,0;2,0,0;9.5,-.866,0;9.5,.866,0;2,1,0;-1.25,.433,0;-1.25,-1.299,0;-7.5,-1.366,0;-7.5,-.366,0;-8,-.866,0;-2.5,-1.366,0;-2.5,-.366,0;8,-.5,0;8,.5,0;-6.5,-.366,0;-6.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;7,-.5,0;7,.5,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;6,-.5,0;6,.5,0;5,-.5,0;5,.5,0;4,-.5,0;4,.5,0;3,-.5,0;3,.5,0;2,-.5,0;10,.866,0;1.567,1.25,0;
Duplicates	ChEBI193262_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193262_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193262_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193262_s0.sdf