CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177965 (94171)

Formula C₁₃H₂₂O₂

MW 210.32

InChIKey UKKKJMVUWWRRTL-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 10

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 3.76

logP 3.6052

PSA 37.3

MR 64.5388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.72152

PM7_Total_Energy_ev -2484.65973

PM7_Electronic_Energy_ev -16015.38783

PM7_Dipole_Debye 1.83321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.18

PM7_LUMO_Energy_ev 0.844

PM7_COSMO_Area_square_ang 272.54

PM7_COSMO_Volue_cubic_ang 305.99

PM7_Electron_Affinity_ev -0.844

PM7_Ionization_Energy_ev 10.18

PM7_Energy_Gap_ev 11.024

PM7_Global_Hardness_ev 5.512

PM7_Global_Softness_ev 0.18142235123367198

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -1.378

PM7_Electrophilicity_ev 1.9766168359941945

OPENEYE_Name tridec-7-ynoic acid

SMILES C(#CCCCCCC(=O)O)CCCCC

Canonical_SMILES CCCCCC#CCCCCCC(=O)O

InChI 1/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-5,8-12H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-5,8-12H2,1H3,(H,14,15)

AuxInfo 1/1/N:4,8,12,9,5,1,2,6,10,13,11,7,3,14,15/E:(14,15)/F:4,8,12,9,5,1,2,6,10,13,11,7,3,15,14/rA:37nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10s11;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;1,0,0;7,0,0;-2,3,0;-1,0,0;2,0,0;6,0,0;-2,2,0;-2,0,0;3,0,0;5,0,0;-2,1,0;4,0,0;7.5,-.866,0;7.5,.866,0;-2.5,3,0;-1.5,3,0;-2,3.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;6,-.5,0;6,.5,0;-1.5,2,0;-2.5,2,0;-2.5,0,0;-2,-.5,0;3,.5,0;3,-.5,0;5,-.5,0;5,.5,0;-1.5,1,0;-2.5,1,0;4,.5,0;4,-.5,0;8,.866,0;

Duplicates ChEBI177965

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177965.sdf

Formula	C₁₃H₂₂O₂
MW	210.32
InChIKey	UKKKJMVUWWRRTL-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	10
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	3.76
logP	3.6052
PSA	37.3
MR	64.5388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.72152
PM7_Total_Energy_ev	-2484.65973
PM7_Electronic_Energy_ev	-16015.38783
PM7_Dipole_Debye	1.83321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.18
PM7_LUMO_Energy_ev	0.844
PM7_COSMO_Area_square_ang	272.54
PM7_COSMO_Volue_cubic_ang	305.99
PM7_Electron_Affinity_ev	-0.844
PM7_Ionization_Energy_ev	10.18
PM7_Energy_Gap_ev	11.024
PM7_Global_Hardness_ev	5.512
PM7_Global_Softness_ev	0.18142235123367198
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-1.378
PM7_Electrophilicity_ev	1.9766168359941945
OPENEYE_Name	tridec-7-ynoic acid
SMILES	C(#CCCCCCC(=O)O)CCCCC
Canonical_SMILES	CCCCCC#CCCCCCC(=O)O
InChI	1/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-5,8-12H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-5,8-12H2,1H3,(H,14,15)
AuxInfo	1/1/N:4,8,12,9,5,1,2,6,10,13,11,7,3,14,15/E:(14,15)/F:4,8,12,9,5,1,2,6,10,13,11,7,3,15,14/rA:37nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10s11;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;1,0,0;7,0,0;-2,3,0;-1,0,0;2,0,0;6,0,0;-2,2,0;-2,0,0;3,0,0;5,0,0;-2,1,0;4,0,0;7.5,-.866,0;7.5,.866,0;-2.5,3,0;-1.5,3,0;-2,3.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;6,-.5,0;6,.5,0;-1.5,2,0;-2.5,2,0;-2.5,0,0;-2,-.5,0;3,.5,0;3,-.5,0;5,-.5,0;5,.5,0;-1.5,1,0;-2.5,1,0;4,.5,0;4,-.5,0;8,.866,0;
Duplicates	ChEBI177965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177965.sdf