CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185248 (99897)

Formula C₁₃H₂₄O₃

MW 228.33

InChIKey NRVDTUOVKXZNCW-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.561

PSA 54.37

MR 66.5768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.1643

PM7_Total_Energy_ev -2808.57249

PM7_Electronic_Energy_ev -16624.40882

PM7_Dipole_Debye 1.69176

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.138

PM7_LUMO_Energy_ev 0.776

PM7_COSMO_Area_square_ang 314.21

PM7_COSMO_Volue_cubic_ang 320

PM7_Electron_Affinity_ev -0.776

PM7_Ionization_Energy_ev 10.138

PM7_Energy_Gap_ev 10.914

PM7_Global_Hardness_ev 5.457

PM7_Global_Softness_ev 0.1832508704416346

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -1.36425

PM7_Electrophilicity_ev 2.0076746380795307

OPENEYE_Name 12-oxotridecanoic acid

SMILES C(=O)(C)CCCCCCCCCCC(=O)O

Canonical_SMILES CC(=O)CCCCCCCCCCC(=O)O

InChI 1/C13H24O3/c1-12(14)10-8-6-4-2-3-5-7-9-11-13(15)16/h2-11H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H24O3/c1-12(14)10-8-6-4-2-3-5-7-9-11-13(15)16/h2-11H2,1H3,(H,15,16)

AuxInfo 1/1/N:3,12,13,10,11,8,9,6,7,4,5,1,2,14,15,16/E:(15,16)/F:3,12,13,10,11,8,9,6,7,4,5,1,2,14,16,15/rA:40nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11s12;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:;-5.5,9.5263,0;-.5,-.866,0;-.5,.866,0;-5,8.6603,0;-1,1.7321,0;-4.5,7.7942,0;-1.5,2.5981,0;-4,6.9282,0;-2,3.4641,0;-3.5,6.0622,0;-2.5,4.3301,0;-3,5.1962,0;1,0,0;-5,10.3923,0;-6.5,9.5263,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.75,9.9593,0;

Duplicates ChEBI185248

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185248.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185248.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185248.sdf

Formula	C₁₃H₂₄O₃
MW	228.33
InChIKey	NRVDTUOVKXZNCW-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.561
PSA	54.37
MR	66.5768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.1643
PM7_Total_Energy_ev	-2808.57249
PM7_Electronic_Energy_ev	-16624.40882
PM7_Dipole_Debye	1.69176
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.138
PM7_LUMO_Energy_ev	0.776
PM7_COSMO_Area_square_ang	314.21
PM7_COSMO_Volue_cubic_ang	320
PM7_Electron_Affinity_ev	-0.776
PM7_Ionization_Energy_ev	10.138
PM7_Energy_Gap_ev	10.914
PM7_Global_Hardness_ev	5.457
PM7_Global_Softness_ev	0.1832508704416346
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-1.36425
PM7_Electrophilicity_ev	2.0076746380795307
OPENEYE_Name	12-oxotridecanoic acid
SMILES	C(=O)(C)CCCCCCCCCCC(=O)O
Canonical_SMILES	CC(=O)CCCCCCCCCCC(=O)O
InChI	1/C13H24O3/c1-12(14)10-8-6-4-2-3-5-7-9-11-13(15)16/h2-11H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H24O3/c1-12(14)10-8-6-4-2-3-5-7-9-11-13(15)16/h2-11H2,1H3,(H,15,16)
AuxInfo	1/1/N:3,12,13,10,11,8,9,6,7,4,5,1,2,14,15,16/E:(15,16)/F:3,12,13,10,11,8,9,6,7,4,5,1,2,14,16,15/rA:40nCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11s12;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:;-5.5,9.5263,0;-.5,-.866,0;-.5,.866,0;-5,8.6603,0;-1,1.7321,0;-4.5,7.7942,0;-1.5,2.5981,0;-4,6.9282,0;-2,3.4641,0;-3.5,6.0622,0;-2.5,4.3301,0;-3,5.1962,0;1,0,0;-5,10.3923,0;-6.5,9.5263,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.75,9.9593,0;
Duplicates	ChEBI185248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185248.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185248.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185248.sdf