CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180109_s0 (96039)

Formula C₁₃H₂₆O₂

MW 214.35

InChIKey HOVCITDPJUCZHG-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 1

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 4.46

logP 4.2379

PSA 37.3

MR 66.3768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.2325

PM7_Total_Energy_ev -2540.3543

PM7_Electronic_Energy_ev -16049.81143

PM7_Dipole_Debye 1.87666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.027

PM7_LUMO_Energy_ev 0.806

PM7_COSMO_Area_square_ang 304.08

PM7_COSMO_Volue_cubic_ang 314.35

PM7_Electron_Affinity_ev -0.806

PM7_Ionization_Energy_ev 11.027

PM7_Energy_Gap_ev 11.833

PM7_Global_Hardness_ev 5.9165

PM7_Global_Softness_ev 0.16901884560128455

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -1.479125

PM7_Electrophilicity_ev 2.207150363390518

OPENEYE_Name (6~{R})-6-methyldodecanoic acid

SMILES C(=O)(CCCCC(C)CCCCCC)O

Canonical_SMILES CCCCCC[C@H](CCCCC(=O)O)C

InChI 1/C13H26O2/c1-3-4-5-6-9-12(2)10-7-8-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H26O2/c1-3-4-5-6-9-12(2)10-7-8-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/t12-/m1/s1

AuxInfo 1/1/N:2,3,5,7,9,10,8,6,12,11,4,13,1,14,15/E:(14,15)/F:2,3,5,7,9,10,8,6,12,11,4,13,1,15,14/rA:41cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s9;s8;s10;s3s11s12;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;-8.7942,2.7679,0;-4.0981,-1.0981,0;-.5,-.866,0;-7.9282,2.2679,0;-1,-1.7321,0;-7.0622,1.7679,0;-1.866,-1.2321,0;-6.1962,1.2679,0;-5.3301,.7679,0;-2.7321,-.7321,0;-4.4641,.2679,0;-3.5981,-.2321,0;1,0,0;-.5,.866,0;-9.0442,2.3349,0;-8.5442,3.201,0;-9.2272,3.0179,0;-4.5311,-.8481,0;-3.6651,-1.3481,0;-4.3481,-1.5311,0;-.933,-.616,0;-.067,-1.116,0;-7.6782,2.701,0;-8.1782,1.8349,0;-.567,-1.9821,0;-1.25,-2.1651,0;-7.3122,1.3349,0;-6.8122,2.201,0;-1.616,-.799,0;-2.116,-1.6651,0;-6.4462,.8349,0;-5.9462,1.701,0;-5.5801,.3349,0;-5.0801,1.201,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-4.7141,-.1651,0;-4.2141,.701,0;-3.3481,.201,0;-.25,1.299,0;

Duplicates ChEBI180109_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180109_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180109_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180109_s0.sdf

Formula	C₁₃H₂₆O₂
MW	214.35
InChIKey	HOVCITDPJUCZHG-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	1
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	4.46
logP	4.2379
PSA	37.3
MR	66.3768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.2325
PM7_Total_Energy_ev	-2540.3543
PM7_Electronic_Energy_ev	-16049.81143
PM7_Dipole_Debye	1.87666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.027
PM7_LUMO_Energy_ev	0.806
PM7_COSMO_Area_square_ang	304.08
PM7_COSMO_Volue_cubic_ang	314.35
PM7_Electron_Affinity_ev	-0.806
PM7_Ionization_Energy_ev	11.027
PM7_Energy_Gap_ev	11.833
PM7_Global_Hardness_ev	5.9165
PM7_Global_Softness_ev	0.16901884560128455
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-1.479125
PM7_Electrophilicity_ev	2.207150363390518
OPENEYE_Name	(6~{R})-6-methyldodecanoic acid
SMILES	C(=O)(CCCCC(C)CCCCCC)O
Canonical_SMILES	CCCCCC[C@H](CCCCC(=O)O)C
InChI	1/C13H26O2/c1-3-4-5-6-9-12(2)10-7-8-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H26O2/c1-3-4-5-6-9-12(2)10-7-8-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/t12-/m1/s1
AuxInfo	1/1/N:2,3,5,7,9,10,8,6,12,11,4,13,1,14,15/E:(14,15)/F:2,3,5,7,9,10,8,6,12,11,4,13,1,15,14/rA:41cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s9;s8;s10;s3s11s12;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;-8.7942,2.7679,0;-4.0981,-1.0981,0;-.5,-.866,0;-7.9282,2.2679,0;-1,-1.7321,0;-7.0622,1.7679,0;-1.866,-1.2321,0;-6.1962,1.2679,0;-5.3301,.7679,0;-2.7321,-.7321,0;-4.4641,.2679,0;-3.5981,-.2321,0;1,0,0;-.5,.866,0;-9.0442,2.3349,0;-8.5442,3.201,0;-9.2272,3.0179,0;-4.5311,-.8481,0;-3.6651,-1.3481,0;-4.3481,-1.5311,0;-.933,-.616,0;-.067,-1.116,0;-7.6782,2.701,0;-8.1782,1.8349,0;-.567,-1.9821,0;-1.25,-2.1651,0;-7.3122,1.3349,0;-6.8122,2.201,0;-1.616,-.799,0;-2.116,-1.6651,0;-6.4462,.8349,0;-5.9462,1.701,0;-5.5801,.3349,0;-5.0801,1.201,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-4.7141,-.1651,0;-4.2141,.701,0;-3.3481,.201,0;-.25,1.299,0;
Duplicates	ChEBI180109_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180109_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180109_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180109_s0.sdf