CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28801 (8415)

Formula C₁₈H₃₂O₂

MW 280.45

InChIKey RGTIBVZDHOMOKC-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

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 6.23

logP 5.5557

PSA 37.3

MR 88.5738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.00402

PM7_Total_Energy_ev -3234.35015

PM7_Electronic_Energy_ev -25040.72162

PM7_Dipole_Debye 1.76661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.969

PM7_LUMO_Energy_ev 0.889

PM7_COSMO_Area_square_ang 355.4

PM7_COSMO_Volue_cubic_ang 428.78

PM7_Electron_Affinity_ev -0.889

PM7_Ionization_Energy_ev 9.969

PM7_Energy_Gap_ev 10.858

PM7_Global_Hardness_ev 5.429

PM7_Global_Softness_ev 0.1841959845275373

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -1.35725

PM7_Electrophilicity_ev 1.898286977343894

OPENEYE_Name octadec-9-ynoic acid

SMILES C(#CCCCCCCCC)CCCCCCCC(=O)O

Canonical_SMILES CCCCCCCCC#CCCCCCCCC(=O)O

InChI 1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)

AuxInfo 1/1/N:4,8,12,16,18,14,10,6,2,1,5,9,13,17,15,11,7,3,19,20/E:(19,20)/F:4,8,12,16,18,14,10,6,2,1,5,9,13,17,15,11,7,3,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;d3;s3;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:;1,0,0;-8,0,0;4,5,0;-1,0,0;2,0,0;-7,0,0;4,4,0;-2,0,0;3,0,0;-6,0,0;4,3,0;-3,0,0;4,0,0;-5,0,0;4,2,0;-4,0,0;4,1,0;-8.5,.866,0;-8.5,-.866,0;3.5,5,0;4.5,5,0;4,5.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-7,.5,0;-7,-.5,0;4.5,4,0;3.5,4,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-6,.5,0;-6,-.5,0;4.5,3,0;3.5,3,0;-3,-.5,0;-3,.5,0;4.5,0,0;4,-.5,0;-5,.5,0;-5,-.5,0;4.5,2,0;3.5,2,0;-4,-.5,0;-4,.5,0;3.5,1,0;4.5,1,0;-9,-.866,0;

Duplicates ChEBI28801

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28801.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28801.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28801.sdf

Formula	C₁₈H₃₂O₂
MW	280.45
InChIKey	RGTIBVZDHOMOKC-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
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	6.23
logP	5.5557
PSA	37.3
MR	88.5738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.00402
PM7_Total_Energy_ev	-3234.35015
PM7_Electronic_Energy_ev	-25040.72162
PM7_Dipole_Debye	1.76661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.969
PM7_LUMO_Energy_ev	0.889
PM7_COSMO_Area_square_ang	355.4
PM7_COSMO_Volue_cubic_ang	428.78
PM7_Electron_Affinity_ev	-0.889
PM7_Ionization_Energy_ev	9.969
PM7_Energy_Gap_ev	10.858
PM7_Global_Hardness_ev	5.429
PM7_Global_Softness_ev	0.1841959845275373
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-1.35725
PM7_Electrophilicity_ev	1.898286977343894
OPENEYE_Name	octadec-9-ynoic acid
SMILES	C(#CCCCCCCCC)CCCCCCCC(=O)O
Canonical_SMILES	CCCCCCCCC#CCCCCCCCC(=O)O
InChI	1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)
AuxInfo	1/1/N:4,8,12,16,18,14,10,6,2,1,5,9,13,17,15,11,7,3,19,20/E:(19,20)/F:4,8,12,16,18,14,10,6,2,1,5,9,13,17,15,11,7,3,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;d3;s3;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:;1,0,0;-8,0,0;4,5,0;-1,0,0;2,0,0;-7,0,0;4,4,0;-2,0,0;3,0,0;-6,0,0;4,3,0;-3,0,0;4,0,0;-5,0,0;4,2,0;-4,0,0;4,1,0;-8.5,.866,0;-8.5,-.866,0;3.5,5,0;4.5,5,0;4,5.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-7,.5,0;-7,-.5,0;4.5,4,0;3.5,4,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-6,.5,0;-6,-.5,0;4.5,3,0;3.5,3,0;-3,-.5,0;-3,.5,0;4.5,0,0;4,-.5,0;-5,.5,0;-5,-.5,0;4.5,2,0;3.5,2,0;-4,-.5,0;-4,.5,0;3.5,1,0;4.5,1,0;-9,-.866,0;
Duplicates	ChEBI28801
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28801.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28801.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28801.sdf