CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32385 (10276)

Formula C₁₃H₁₀O₂

MW 198.22

InChIKey APNPVBXEWGCCLU-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 12

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 5.42

logP 1.9214

PSA 37.3

MR 59.9848

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.47886

PM7_Total_Energy_ev -2316.18524

PM7_Electronic_Energy_ev -11490.67128

PM7_Dipole_Debye 2.39071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.319

PM7_LUMO_Energy_ev -1.676

PM7_COSMO_Area_square_ang 273.03

PM7_COSMO_Volue_cubic_ang 264.95

PM7_Electron_Affinity_ev 1.676

PM7_Ionization_Energy_ev 8.319

PM7_Energy_Gap_ev 6.643

PM7_Global_Hardness_ev 3.3215

PM7_Global_Softness_ev 0.30106879421947913

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -0.830375

PM7_Electrophilicity_ev 3.7595975086557276

OPENEYE_Name (3~{E},5~{Z})-trideca-3,5,7,8-tetraen-10,12-diynoic acid

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

Canonical_SMILES C#CC#CC=C=C/C=CC=CCC(=O)O

InChI 1/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1,5,7-11H,12H2,(H,14,15)/f/h14H

InChI_3D 1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1,5,7-11H,12H2,(H,14,15)/b9-8-,11-10+

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10,11,13,12,14,15/E:(14,15)/F:1,2,3,4,6,5,7,8,9,10,11,13,12,15,14/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:t1;s2;t3;;s4d5;d5;s7;w8;s9;w10;;s11s12;d12;s12;s1;s6;s7;s8;s9;s10;s11;s13;s13;s15;/rC:;1,0,0;2,0,0;3,0,0;4.5,.866,0;4,0,0;5,1.732,0;4.5,2.5981,0;5,3.4641,0;4.5,4.3301,0;5,5.1962,0;4,6.9282,0;4.5,6.0622,0;4.5,7.7942,0;3,6.9282,0;-.5,0,0;4.25,-.433,0;5.5,1.732,0;4,2.5981,0;5.5,3.4641,0;4,4.3301,0;5.5,5.1962,0;4.067,5.8122,0;4.933,6.3122,0;2.75,7.3612,0;

Duplicates ChEBI32385

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32385.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32385.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32385.sdf

Formula	C₁₃H₁₀O₂
MW	198.22
InChIKey	APNPVBXEWGCCLU-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	12
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	5.42
logP	1.9214
PSA	37.3
MR	59.9848
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.47886
PM7_Total_Energy_ev	-2316.18524
PM7_Electronic_Energy_ev	-11490.67128
PM7_Dipole_Debye	2.39071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.319
PM7_LUMO_Energy_ev	-1.676
PM7_COSMO_Area_square_ang	273.03
PM7_COSMO_Volue_cubic_ang	264.95
PM7_Electron_Affinity_ev	1.676
PM7_Ionization_Energy_ev	8.319
PM7_Energy_Gap_ev	6.643
PM7_Global_Hardness_ev	3.3215
PM7_Global_Softness_ev	0.30106879421947913
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-0.830375
PM7_Electrophilicity_ev	3.7595975086557276
OPENEYE_Name	(3~{E},5~{Z})-trideca-3,5,7,8-tetraen-10,12-diynoic acid
SMILES	C#CC#CC=C=CC=CC=CCC(=O)O
Canonical_SMILES	C#CC#CC=C=C/C=CC=CCC(=O)O
InChI	1/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1,5,7-11H,12H2,(H,14,15)/f/h14H
InChI_3D	1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1,5,7-11H,12H2,(H,14,15)/b9-8-,11-10+
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10,11,13,12,14,15/E:(14,15)/F:1,2,3,4,6,5,7,8,9,10,11,13,12,15,14/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:t1;s2;t3;;s4d5;d5;s7;w8;s9;w10;;s11s12;d12;s12;s1;s6;s7;s8;s9;s10;s11;s13;s13;s15;/rC:;1,0,0;2,0,0;3,0,0;4.5,.866,0;4,0,0;5,1.732,0;4.5,2.5981,0;5,3.4641,0;4.5,4.3301,0;5,5.1962,0;4,6.9282,0;4.5,6.0622,0;4.5,7.7942,0;3,6.9282,0;-.5,0,0;4.25,-.433,0;5.5,1.732,0;4,2.5981,0;5.5,3.4641,0;4,4.3301,0;5.5,5.1962,0;4.067,5.8122,0;4.933,6.3122,0;2.75,7.3612,0;
Duplicates	ChEBI32385
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32385.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32385.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32385.sdf