CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186706 (101204)

Formula C₁₅H₁₈O₂

MW 230.31

InChIKey ZRUBGTBVDWZJCR-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 14

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 4.49

logP 2.8318

PSA 37.3

MR 70.4768

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.5483

PM7_Total_Energy_ev -2673.47962

PM7_Electronic_Energy_ev -14600.67045

PM7_Dipole_Debye 2.291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev -0.078

PM7_COSMO_Area_square_ang 325.21

PM7_COSMO_Volue_cubic_ang 316.44

PM7_Electron_Affinity_ev 0.078

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 9.483

PM7_Global_Hardness_ev 4.7415

PM7_Global_Softness_ev 0.21090372245070124

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -1.185375

PM7_Electrophilicity_ev 2.449391569123695

OPENEYE_Name pentadeca-6,8,10-triynoic acid

SMILES C(#CC#CCCCCC(=O)O)C#CCCCC

Canonical_SMILES CCCCC#CC#CC#CCCCCC(=O)O

InChI 1/C15H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-4,11-14H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-4,11-14H2,1H3,(H,16,17)

AuxInfo 1/1/N:8,12,13,9,5,3,1,2,4,6,10,14,15,11,7,16,17/E:(16,17)/F:8,12,13,9,5,3,1,2,4,6,10,14,15,11,7,17,16/rA:35nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:t1;s1;s2;t3;t4;;;s5;s6;s7;s8;s9s12;s10;s11s14;d7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;8,0,0;-3,-3,0;-3,0,0;4,0,0;7,0,0;-3,-2,0;-3,-1,0;5,0,0;6,0,0;8.5,-.866,0;8.5,.866,0;-2.5,-3,0;-3.5,-3,0;-3,-3.5,0;-3.5,0,0;-3,.5,0;4,.5,0;4,-.5,0;7,-.5,0;7,.5,0;-3.5,-2,0;-2.5,-2,0;-2.5,-1,0;-3.5,-1,0;5,.5,0;5,-.5,0;6,-.5,0;6,.5,0;9,.866,0;

Duplicates ChEBI186706

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186706.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186706.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186706.sdf

Formula	C₁₅H₁₈O₂
MW	230.31
InChIKey	ZRUBGTBVDWZJCR-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	14
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	4.49
logP	2.8318
PSA	37.3
MR	70.4768
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.5483
PM7_Total_Energy_ev	-2673.47962
PM7_Electronic_Energy_ev	-14600.67045
PM7_Dipole_Debye	2.291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	-0.078
PM7_COSMO_Area_square_ang	325.21
PM7_COSMO_Volue_cubic_ang	316.44
PM7_Electron_Affinity_ev	0.078
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	9.483
PM7_Global_Hardness_ev	4.7415
PM7_Global_Softness_ev	0.21090372245070124
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-1.185375
PM7_Electrophilicity_ev	2.449391569123695
OPENEYE_Name	pentadeca-6,8,10-triynoic acid
SMILES	C(#CC#CCCCCC(=O)O)C#CCCCC
Canonical_SMILES	CCCCC#CC#CC#CCCCCC(=O)O
InChI	1/C15H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-4,11-14H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-4,11-14H2,1H3,(H,16,17)
AuxInfo	1/1/N:8,12,13,9,5,3,1,2,4,6,10,14,15,11,7,16,17/E:(16,17)/F:8,12,13,9,5,3,1,2,4,6,10,14,15,11,7,17,16/rA:35nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:t1;s1;s2;t3;t4;;;s5;s6;s7;s8;s9s12;s10;s11s14;d7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;8,0,0;-3,-3,0;-3,0,0;4,0,0;7,0,0;-3,-2,0;-3,-1,0;5,0,0;6,0,0;8.5,-.866,0;8.5,.866,0;-2.5,-3,0;-3.5,-3,0;-3,-3.5,0;-3.5,0,0;-3,.5,0;4,.5,0;4,-.5,0;7,-.5,0;7,.5,0;-3.5,-2,0;-2.5,-2,0;-2.5,-1,0;-3.5,-1,0;5,.5,0;5,-.5,0;6,-.5,0;6,.5,0;9,.866,0;
Duplicates	ChEBI186706
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186706.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186706.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186706.sdf