CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180393_s0 (96247)

Formula C₁₃H₂₆O₃

MW 230.35

InChIKey XGRUVWYMXLQICK-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.3528

PSA 57.53

MR 67.5386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.31064

PM7_Total_Energy_ev -2835.60748

PM7_Electronic_Energy_ev -17590.09836

PM7_Dipole_Debye 2.22382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.726

PM7_LUMO_Energy_ev 0.641

PM7_COSMO_Area_square_ang 316.45

PM7_COSMO_Volue_cubic_ang 323.84

PM7_Electron_Affinity_ev -0.641

PM7_Ionization_Energy_ev 10.726

PM7_Energy_Gap_ev 11.367

PM7_Global_Hardness_ev 5.6835

PM7_Global_Softness_ev 0.17594791941585292

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -1.420875

PM7_Electrophilicity_ev 2.2368968285387525

OPENEYE_Name (4~{S})-4-hydroxytridecanoic acid

SMILES C(=O)(CCC(CCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCC[C@@H](CCC(=O)O)O

InChI 1/C13H26O3/c1-2-3-4-5-6-7-8-9-12(14)10-11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H26O3/c1-2-3-4-5-6-7-8-9-12(14)10-11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)/t12-/m0/s1

AuxInfo 1/1/N:2,4,6,7,8,9,10,11,12,5,3,13,1,16,14,15/E:(15,16)/F:2,4,6,7,8,9,10,11,12,5,3,13,1,16,15,14/rA:42cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s5s12;d1;s1;s13;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;/rC:;-6,-10.3923,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-.634,-3.0981,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.067,-1.116,0;-.933,-.616,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-.25,1.299,0;-.201,-2.8481,0;

Duplicates ChEBI180393_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180393_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180393_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180393_s0.sdf

Formula	C₁₃H₂₆O₃
MW	230.35
InChIKey	XGRUVWYMXLQICK-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.3528
PSA	57.53
MR	67.5386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.31064
PM7_Total_Energy_ev	-2835.60748
PM7_Electronic_Energy_ev	-17590.09836
PM7_Dipole_Debye	2.22382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.726
PM7_LUMO_Energy_ev	0.641
PM7_COSMO_Area_square_ang	316.45
PM7_COSMO_Volue_cubic_ang	323.84
PM7_Electron_Affinity_ev	-0.641
PM7_Ionization_Energy_ev	10.726
PM7_Energy_Gap_ev	11.367
PM7_Global_Hardness_ev	5.6835
PM7_Global_Softness_ev	0.17594791941585292
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-1.420875
PM7_Electrophilicity_ev	2.2368968285387525
OPENEYE_Name	(4~{S})-4-hydroxytridecanoic acid
SMILES	C(=O)(CCC(CCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCC[C@@H](CCC(=O)O)O
InChI	1/C13H26O3/c1-2-3-4-5-6-7-8-9-12(14)10-11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H26O3/c1-2-3-4-5-6-7-8-9-12(14)10-11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)/t12-/m0/s1
AuxInfo	1/1/N:2,4,6,7,8,9,10,11,12,5,3,13,1,16,14,15/E:(15,16)/F:2,4,6,7,8,9,10,11,12,5,3,13,1,16,15,14/rA:42cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s5s12;d1;s1;s13;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;/rC:;-6,-10.3923,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-.634,-3.0981,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.067,-1.116,0;-.933,-.616,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-.25,1.299,0;-.201,-2.8481,0;
Duplicates	ChEBI180393_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180393_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180393_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180393_s0.sdf