CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186884 (101367)

Formula C₁₃H₂₄O₂

MW 212.33

InChIKey PARCICAYFORNPH-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 12

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 4.12

logP 4.158

PSA 37.3

MR 65.9028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.48547

PM7_Total_Energy_ev -2512.51981

PM7_Electronic_Energy_ev -14948.15764

PM7_Dipole_Debye 1.62493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.145

PM7_LUMO_Energy_ev 0.793

PM7_COSMO_Area_square_ang 306.11

PM7_COSMO_Volue_cubic_ang 310.36

PM7_Electron_Affinity_ev -0.793

PM7_Ionization_Energy_ev 10.145

PM7_Energy_Gap_ev 10.938

PM7_Global_Hardness_ev 5.469

PM7_Global_Softness_ev 0.18284878405558602

PM7_Chemical_Potential_ev -4.676

PM7_Electronigativity_ev 4.676

PM7_Back_Donation_Energy_ev -1.36725

PM7_Electrophilicity_ev 1.9989921375022857

OPENEYE_Name tridec-12-enoic acid

SMILES C=CCCCCCCCCCCC(=O)O

Canonical_SMILES C=CCCCCCCCCCCC(=O)O

InChI 1/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2H,1,3-12H2,(H,14,15)/f/h14H

InChI_3D 1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2H,1,3-12H2,(H,14,15)

AuxInfo 1/1/N:1,2,4,6,8,10,12,13,11,9,7,5,3,14,15/E:(14,15)/F:1,2,4,6,8,10,12,13,11,9,7,5,3,15,14/rA:39nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;d3;s3;s1;s1;s2;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;6.5,9.5263,0;1.5,.866,0;6,8.6603,0;2,1.7321,0;5.5,7.7942,0;2.5,2.5981,0;5,6.9282,0;3,3.4641,0;4.5,6.0622,0;3.5,4.3301,0;4,5.1962,0;7.5,9.5263,0;6,10.3923,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;6.433,8.4103,0;5.567,8.9103,0;1.567,1.9821,0;2.433,1.4821,0;5.933,7.5442,0;5.067,8.0442,0;2.067,2.8481,0;2.933,2.3481,0;5.433,6.6782,0;4.567,7.1782,0;2.567,3.7141,0;3.433,3.2141,0;4.933,5.8122,0;4.067,6.3122,0;3.067,4.5801,0;3.933,4.0801,0;4.433,4.9462,0;3.567,5.4462,0;6.25,10.8253,0;

Duplicates ChEBI186884

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186884.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186884.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186884.sdf

Formula	C₁₃H₂₄O₂
MW	212.33
InChIKey	PARCICAYFORNPH-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	12
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	4.12
logP	4.158
PSA	37.3
MR	65.9028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.48547
PM7_Total_Energy_ev	-2512.51981
PM7_Electronic_Energy_ev	-14948.15764
PM7_Dipole_Debye	1.62493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.145
PM7_LUMO_Energy_ev	0.793
PM7_COSMO_Area_square_ang	306.11
PM7_COSMO_Volue_cubic_ang	310.36
PM7_Electron_Affinity_ev	-0.793
PM7_Ionization_Energy_ev	10.145
PM7_Energy_Gap_ev	10.938
PM7_Global_Hardness_ev	5.469
PM7_Global_Softness_ev	0.18284878405558602
PM7_Chemical_Potential_ev	-4.676
PM7_Electronigativity_ev	4.676
PM7_Back_Donation_Energy_ev	-1.36725
PM7_Electrophilicity_ev	1.9989921375022857
OPENEYE_Name	tridec-12-enoic acid
SMILES	C=CCCCCCCCCCCC(=O)O
Canonical_SMILES	C=CCCCCCCCCCCC(=O)O
InChI	1/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2H,1,3-12H2,(H,14,15)/f/h14H
InChI_3D	1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2H,1,3-12H2,(H,14,15)
AuxInfo	1/1/N:1,2,4,6,8,10,12,13,11,9,7,5,3,14,15/E:(14,15)/F:1,2,4,6,8,10,12,13,11,9,7,5,3,15,14/rA:39nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;d3;s3;s1;s1;s2;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;6.5,9.5263,0;1.5,.866,0;6,8.6603,0;2,1.7321,0;5.5,7.7942,0;2.5,2.5981,0;5,6.9282,0;3,3.4641,0;4.5,6.0622,0;3.5,4.3301,0;4,5.1962,0;7.5,9.5263,0;6,10.3923,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;6.433,8.4103,0;5.567,8.9103,0;1.567,1.9821,0;2.433,1.4821,0;5.933,7.5442,0;5.067,8.0442,0;2.067,2.8481,0;2.933,2.3481,0;5.433,6.6782,0;4.567,7.1782,0;2.567,3.7141,0;3.433,3.2141,0;4.933,5.8122,0;4.067,6.3122,0;3.067,4.5801,0;3.933,4.0801,0;4.433,4.9462,0;3.567,5.4462,0;6.25,10.8253,0;
Duplicates	ChEBI186884
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186884.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186884.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186884.sdf