CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185395 (100028)

Formula C₁₃H₁₀O₂

MW 198.22

InChIKey HCPADGVIDOCFKJ-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 5

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 0

XLogP3 0

XLogP 3.56

logP 1.6036

PSA 37.3

MR 59.9148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.72313

PM7_Total_Energy_ev -2318.18495

PM7_Electronic_Energy_ev -11338.64938

PM7_Dipole_Debye 2.48245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 275.98

PM7_COSMO_Volue_cubic_ang 260.62

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 8.207

PM7_Global_Hardness_ev 4.1035

PM7_Global_Softness_ev 0.24369440721335445

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -1.025875

PM7_Electrophilicity_ev 3.051665681735104

OPENEYE_Name (3~{E},5~{Z})-trideca-3,5-dien-7,9,11-triynoic acid

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

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

InChI 1/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h8-11H,12H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h8-11H,12H2,1H3,(H,14,15)/b9-8-,11-10+

AuxInfo 1/1/N:12,6,4,2,1,3,5,7,8,9,10,13,11,14,15/E:(14,15)/F:12,6,4,2,1,3,5,7,8,9,10,13,11,15,14/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:t1;s1;s2;t3;t4;s5;w7;s8;w9;;s6;s10s11;d11;s11;s7;s8;s9;s10;s12;s12;s12;s13;s13;s15;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;-3.5,-.866,0;-4.5,-.866,0;-5,-1.732,0;-7,-1.732,0;4,0,0;-6,-1.732,0;-7.5,-.866,0;-7.5,-2.5981,0;-3.25,.433,0;-3.25,-1.299,0;-4.75,-.433,0;-4.75,-2.1651,0;4,.5,0;4,-.5,0;4.5,0,0;-6,-2.232,0;-6,-1.232,0;-8,-2.5981,0;

Duplicates ChEBI185395

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185395.sdf

Formula	C₁₃H₁₀O₂
MW	198.22
InChIKey	HCPADGVIDOCFKJ-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	5
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	0
XLogP3	0
XLogP	3.56
logP	1.6036
PSA	37.3
MR	59.9148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.72313
PM7_Total_Energy_ev	-2318.18495
PM7_Electronic_Energy_ev	-11338.64938
PM7_Dipole_Debye	2.48245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	275.98
PM7_COSMO_Volue_cubic_ang	260.62
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	8.207
PM7_Global_Hardness_ev	4.1035
PM7_Global_Softness_ev	0.24369440721335445
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-1.025875
PM7_Electrophilicity_ev	3.051665681735104
OPENEYE_Name	(3~{E},5~{Z})-trideca-3,5-dien-7,9,11-triynoic acid
SMILES	C(#CC#CC)C#CC=CC=CCC(=O)O
Canonical_SMILES	CC#CC#CC#C/C=CC=CCC(=O)O
InChI	1/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h8-11H,12H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h8-11H,12H2,1H3,(H,14,15)/b9-8-,11-10+
AuxInfo	1/1/N:12,6,4,2,1,3,5,7,8,9,10,13,11,14,15/E:(14,15)/F:12,6,4,2,1,3,5,7,8,9,10,13,11,15,14/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:t1;s1;s2;t3;t4;s5;w7;s8;w9;;s6;s10s11;d11;s11;s7;s8;s9;s10;s12;s12;s12;s13;s13;s15;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;-3.5,-.866,0;-4.5,-.866,0;-5,-1.732,0;-7,-1.732,0;4,0,0;-6,-1.732,0;-7.5,-.866,0;-7.5,-2.5981,0;-3.25,.433,0;-3.25,-1.299,0;-4.75,-.433,0;-4.75,-2.1651,0;4,.5,0;4,-.5,0;4.5,0,0;-6,-2.232,0;-6,-1.232,0;-8,-2.5981,0;
Duplicates	ChEBI185395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185395.sdf