CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4370 (1720)

Formula C₁₃H₁₀O₂

MW 198.22

InChIKey CZFQZIRMRQWYEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 4

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 3.12

logP -0.0707

PSA 40.46

MR 59.1026

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.47012

PM7_Total_Energy_ev -2316.524

PM7_Electronic_Energy_ev -10899.16969

PM7_Dipole_Debye 0.86627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 279.4

PM7_COSMO_Volue_cubic_ang 259.27

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 2.9246889957766307

OPENEYE_Name (~{E},2~{R})-tridec-11-en-3,5,7,9-tetrayne-1,2-diol

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

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

InChI 1/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3

InChI_3D 1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1

AuxInfo 1/0/N:11,10,9,7,5,3,1,2,4,6,8,12,13,14,15/rA:25cCCCCCCCCCCCCCOOHHHHHHHHHH/rB:s1;t1;t2;s3;s4;t5;t6;s7;w9;s10;;s8s12;s12;s13;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;-4,0,0;-4.5,-.866,0;-5.5,-.866,0;6,0,0;5,0,0;7,0,0;5,1,0;-4.25,.433,0;-4.25,-1.299,0;-5.5,-1.366,0;-5.5,-.366,0;-6,-.866,0;6,.5,0;6,-.5,0;5,-.5,0;7.25,.433,0;4.567,1.25,0;

Duplicates ChEBI4370

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4370.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4370.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4370.sdf

Formula	C₁₃H₁₀O₂
MW	198.22
InChIKey	CZFQZIRMRQWYEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	4
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	3.12
logP	-0.0707
PSA	40.46
MR	59.1026
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.47012
PM7_Total_Energy_ev	-2316.524
PM7_Electronic_Energy_ev	-10899.16969
PM7_Dipole_Debye	0.86627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	279.4
PM7_COSMO_Volue_cubic_ang	259.27
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	2.9246889957766307
OPENEYE_Name	(~{E},2~{R})-tridec-11-en-3,5,7,9-tetrayne-1,2-diol
SMILES	C(#CC#CC=CC)C#CC#CC(CO)O
Canonical_SMILES	C/C=C/C#CC#CC#CC#C[C@H](CO)O
InChI	1/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3
InChI_3D	1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1
AuxInfo	1/0/N:11,10,9,7,5,3,1,2,4,6,8,12,13,14,15/rA:25cCCCCCCCCCCCCCOOHHHHHHHHHH/rB:s1;t1;t2;s3;s4;t5;t6;s7;w9;s10;;s8s12;s12;s13;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;-4,0,0;-4.5,-.866,0;-5.5,-.866,0;6,0,0;5,0,0;7,0,0;5,1,0;-4.25,.433,0;-4.25,-1.299,0;-5.5,-1.366,0;-5.5,-.366,0;-6,-.866,0;6,.5,0;6,-.5,0;5,-.5,0;7.25,.433,0;4.567,1.25,0;
Duplicates	ChEBI4370
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4370.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4370.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4370.sdf