CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8995 (4038)

Formula C₁₃H₁₂O₂

MW 200.24

InChIKey GVCJUCQUVWZELI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 0.4821

PSA 40.46

MR 60.4666

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.15898

PM7_Total_Energy_ev -2344.61055

PM7_Electronic_Energy_ev -11549.39216

PM7_Dipole_Debye 1.81285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -0.747

PM7_COSMO_Area_square_ang 282.54

PM7_COSMO_Volue_cubic_ang 267.55

PM7_Electron_Affinity_ev 0.747

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 2.9192403846153847

OPENEYE_Name (2~{S},3~{E},11~{E})-trideca-3,11-dien-5,7,9-triyne-1,2-diol

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

Canonical_SMILES C/C=C/C#CC#CC#C/C=C/[C@@H](CO)O

InChI 1/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3

InChI_3D 1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m0/s1

AuxInfo 1/0/N:11,9,7,5,3,1,2,4,6,8,10,12,13,14,15/rA:27cCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:t1;s1;s2;t3;t4;s5;s6;w7;w8;s9;;s10s12;s12;s13;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;s15;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-3.5,.866,0;4.5,.866,0;-4.5,.866,0;6.5,.866,0;5.5,.866,0;7.5,.866,0;5.5,1.866,0;-3.25,-.433,0;4.25,-.433,0;-3.25,1.299,0;4.25,1.299,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;6.5,1.366,0;6.5,.366,0;5.5,.366,0;7.75,1.299,0;5.067,2.116,0;

Duplicates ChEBI8995

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8995.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8995.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8995.sdf

Formula	C₁₃H₁₂O₂
MW	200.24
InChIKey	GVCJUCQUVWZELI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	0.4821
PSA	40.46
MR	60.4666
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.15898
PM7_Total_Energy_ev	-2344.61055
PM7_Electronic_Energy_ev	-11549.39216
PM7_Dipole_Debye	1.81285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-0.747
PM7_COSMO_Area_square_ang	282.54
PM7_COSMO_Volue_cubic_ang	267.55
PM7_Electron_Affinity_ev	0.747
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	2.9192403846153847
OPENEYE_Name	(2~{S},3~{E},11~{E})-trideca-3,11-dien-5,7,9-triyne-1,2-diol
SMILES	C(#CC#CC=CC(CO)O)C#CC=CC
Canonical_SMILES	C/C=C/C#CC#CC#C/C=C/[C@@H](CO)O
InChI	1/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3
InChI_3D	1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m0/s1
AuxInfo	1/0/N:11,9,7,5,3,1,2,4,6,8,10,12,13,14,15/rA:27cCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:t1;s1;s2;t3;t4;s5;s6;w7;w8;s9;;s10s12;s12;s13;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s14;s15;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-3.5,.866,0;4.5,.866,0;-4.5,.866,0;6.5,.866,0;5.5,.866,0;7.5,.866,0;5.5,1.866,0;-3.25,-.433,0;4.25,-.433,0;-3.25,1.299,0;4.25,1.299,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;6.5,1.366,0;6.5,.366,0;5.5,.366,0;7.75,1.299,0;5.067,2.116,0;
Duplicates	ChEBI8995
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8995.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8995.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8995.sdf