CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179198_s0_t0 (95234)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey BKGWAHFRRDOJBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.1411

PSA 34.14

MR 60.198

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.18521

PM7_Total_Energy_ev -2362.74291

PM7_Electronic_Energy_ev -14384.43485

PM7_Dipole_Debye 4.44152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.037

PM7_LUMO_Energy_ev 0.409

PM7_COSMO_Area_square_ang 276.1

PM7_COSMO_Volue_cubic_ang 284.39

PM7_Electron_Affinity_ev -0.409

PM7_Ionization_Energy_ev 10.037

PM7_Energy_Gap_ev 10.446

PM7_Global_Hardness_ev 5.223

PM7_Global_Softness_ev 0.19146084625694046

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -1.30575

PM7_Electrophilicity_ev 2.218513880911354

OPENEYE_Name (3~{S})-3-methylundecane-2,4-dione

SMILES C(=O)(C)C(C(=O)CCCCCCC)C

Canonical_SMILES CCCCCCCC(=O)[C@H](C(=O)C)C

InChI 1/C12H22O2/c1-4-5-6-7-8-9-12(14)10(2)11(3)13/h10H,4-9H2,1-3H3

InChI_3D 1S/C12H22O2/c1-4-5-6-7-8-9-12(14)10(2)11(3)13/h10H,4-9H2,1-3H3/t10-/m0/s1

AuxInfo 1/0/N:4,5,3,7,9,11,10,8,6,12,1,2,13,14/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2;s4;s6;s7;s8;s9s10;s1s2s5;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;.366,1.366,0;-.5,-.866,0;.366,8.366,0;-1.366,.366,0;.366,2.366,0;.366,7.366,0;.366,3.366,0;.366,6.366,0;.366,4.366,0;.366,5.366,0;-.5,.866,0;1,0,0;1.2321,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.866,8.366,0;-.134,8.366,0;.366,8.866,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;.866,2.366,0;-.134,2.366,0;-.134,7.366,0;.866,7.366,0;.866,3.366,0;-.134,3.366,0;-.134,6.366,0;.866,6.366,0;.866,4.366,0;-.134,4.366,0;-.134,5.366,0;.866,5.366,0;-.75,1.299,0;

Duplicates ChEBI179198_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179198_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179198_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179198_s0_t0.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	BKGWAHFRRDOJBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.1411
PSA	34.14
MR	60.198
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.18521
PM7_Total_Energy_ev	-2362.74291
PM7_Electronic_Energy_ev	-14384.43485
PM7_Dipole_Debye	4.44152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.037
PM7_LUMO_Energy_ev	0.409
PM7_COSMO_Area_square_ang	276.1
PM7_COSMO_Volue_cubic_ang	284.39
PM7_Electron_Affinity_ev	-0.409
PM7_Ionization_Energy_ev	10.037
PM7_Energy_Gap_ev	10.446
PM7_Global_Hardness_ev	5.223
PM7_Global_Softness_ev	0.19146084625694046
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-1.30575
PM7_Electrophilicity_ev	2.218513880911354
OPENEYE_Name	(3~{S})-3-methylundecane-2,4-dione
SMILES	C(=O)(C)C(C(=O)CCCCCCC)C
Canonical_SMILES	CCCCCCCC(=O)[C@H](C(=O)C)C
InChI	1/C12H22O2/c1-4-5-6-7-8-9-12(14)10(2)11(3)13/h10H,4-9H2,1-3H3
InChI_3D	1S/C12H22O2/c1-4-5-6-7-8-9-12(14)10(2)11(3)13/h10H,4-9H2,1-3H3/t10-/m0/s1
AuxInfo	1/0/N:4,5,3,7,9,11,10,8,6,12,1,2,13,14/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2;s4;s6;s7;s8;s9s10;s1s2s5;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;.366,1.366,0;-.5,-.866,0;.366,8.366,0;-1.366,.366,0;.366,2.366,0;.366,7.366,0;.366,3.366,0;.366,6.366,0;.366,4.366,0;.366,5.366,0;-.5,.866,0;1,0,0;1.2321,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.866,8.366,0;-.134,8.366,0;.366,8.866,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;.866,2.366,0;-.134,2.366,0;-.134,7.366,0;.866,7.366,0;.866,3.366,0;-.134,3.366,0;-.134,6.366,0;.866,6.366,0;.866,4.366,0;-.134,4.366,0;-.134,5.366,0;.866,5.366,0;-.75,1.299,0;
Duplicates	ChEBI179198_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179198_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179198_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179198_s0_t0.sdf