CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6673 (2974)

Formula C₁₈H₃₂O₂

MW 280.45

InChIKey HPSSZFFAYWBIPY-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 8

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 0

XLogP3 0

XLogP 4.99

logP 5.8625

PSA 37.3

MR 87.8238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.67017

PM7_Total_Energy_ev -3231.80057

PM7_Electronic_Energy_ev -22524.68381

PM7_Dipole_Debye 1.03452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 393.13

PM7_COSMO_Volue_cubic_ang 409.15

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 9.064

PM7_Global_Hardness_ev 4.532

PM7_Global_Softness_ev 0.22065313327449249

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -1.133

PM7_Electrophilicity_ev 2.3814338040600176

OPENEYE_Name 7-(2-octylcyclopropen-1-yl)heptanoic acid

SMILES C1(=C(C1)CCCCCCCC)CCCCCCC(=O)O

Canonical_SMILES CCCCCCCCC1=C(C1)CCCCCCC(=O)O

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

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

AuxInfo 1/1/N:5,9,13,17,18,15,14,16,11,10,12,7,6,8,4,2,1,3,19,20/E:(19,20)/F:5,9,13,17,18,15,14,16,11,10,12,7,6,8,4,2,1,3,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1s2;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12s14;s13;s15s17;d3;s3;s4;s4;s5;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;-6.0603,-3.5033,0;.5,.8682,0;7.926,-4.0038,0;-.8658,-.5005,0;1.8658,-.5005,0;-5.1945,-3.0028,0;7.0603,-3.5033,0;-1.7315,-1.0009,0;2.7315,-1.0009,0;-4.3288,-2.5023,0;6.1945,-3.0028,0;-2.5973,-1.5014,0;3.5973,-1.5014,0;-3.463,-2.0019,0;5.3288,-2.5023,0;4.463,-2.0019,0;-6.9266,-3.0038,0;-6.0597,-4.5033,0;.1169,1.1895,0;.8831,1.1895,0;7.6758,-4.4366,0;8.1763,-3.5709,0;8.3589,-4.254,0;-.6155,-.9333,0;-1.116,-.0676,0;1.6155,-.9333,0;2.116,-.0676,0;-5.4448,-2.5699,0;-4.9443,-3.4357,0;7.3105,-3.0704,0;6.81,-3.9362,0;-1.4813,-1.4338,0;-1.9817,-.5681,0;2.4813,-1.4338,0;2.9817,-.5681,0;-4.579,-2.0695,0;-4.0785,-2.9352,0;6.4448,-2.5699,0;5.9443,-3.4357,0;-2.347,-1.9343,0;-2.8475,-1.0685,0;3.347,-1.9343,0;3.8475,-1.0685,0;-3.7133,-1.569,0;-3.2128,-2.4348,0;5.579,-2.0695,0;5.0785,-2.9352,0;4.2128,-2.4348,0;4.7133,-1.569,0;-6.4926,-4.7535,0;

Duplicates ChEBI6673

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6673.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6673.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6673.sdf

Formula	C₁₈H₃₂O₂
MW	280.45
InChIKey	HPSSZFFAYWBIPY-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	8
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	0
XLogP3	0
XLogP	4.99
logP	5.8625
PSA	37.3
MR	87.8238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.67017
PM7_Total_Energy_ev	-3231.80057
PM7_Electronic_Energy_ev	-22524.68381
PM7_Dipole_Debye	1.03452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	393.13
PM7_COSMO_Volue_cubic_ang	409.15
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	9.064
PM7_Global_Hardness_ev	4.532
PM7_Global_Softness_ev	0.22065313327449249
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-1.133
PM7_Electrophilicity_ev	2.3814338040600176
OPENEYE_Name	7-(2-octylcyclopropen-1-yl)heptanoic acid
SMILES	C1(=C(C1)CCCCCCCC)CCCCCCC(=O)O
Canonical_SMILES	CCCCCCCCC1=C(C1)CCCCCCC(=O)O
InChI	1/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)
AuxInfo	1/1/N:5,9,13,17,18,15,14,16,11,10,12,7,6,8,4,2,1,3,19,20/E:(19,20)/F:5,9,13,17,18,15,14,16,11,10,12,7,6,8,4,2,1,3,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1s2;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12s14;s13;s15s17;d3;s3;s4;s4;s5;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;-6.0603,-3.5033,0;.5,.8682,0;7.926,-4.0038,0;-.8658,-.5005,0;1.8658,-.5005,0;-5.1945,-3.0028,0;7.0603,-3.5033,0;-1.7315,-1.0009,0;2.7315,-1.0009,0;-4.3288,-2.5023,0;6.1945,-3.0028,0;-2.5973,-1.5014,0;3.5973,-1.5014,0;-3.463,-2.0019,0;5.3288,-2.5023,0;4.463,-2.0019,0;-6.9266,-3.0038,0;-6.0597,-4.5033,0;.1169,1.1895,0;.8831,1.1895,0;7.6758,-4.4366,0;8.1763,-3.5709,0;8.3589,-4.254,0;-.6155,-.9333,0;-1.116,-.0676,0;1.6155,-.9333,0;2.116,-.0676,0;-5.4448,-2.5699,0;-4.9443,-3.4357,0;7.3105,-3.0704,0;6.81,-3.9362,0;-1.4813,-1.4338,0;-1.9817,-.5681,0;2.4813,-1.4338,0;2.9817,-.5681,0;-4.579,-2.0695,0;-4.0785,-2.9352,0;6.4448,-2.5699,0;5.9443,-3.4357,0;-2.347,-1.9343,0;-2.8475,-1.0685,0;3.347,-1.9343,0;3.8475,-1.0685,0;-3.7133,-1.569,0;-3.2128,-2.4348,0;5.579,-2.0695,0;5.0785,-2.9352,0;4.2128,-2.4348,0;4.7133,-1.569,0;-6.4926,-4.7535,0;
Duplicates	ChEBI6673
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6673.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6673.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6673.sdf