CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4632_s0_t1 (1847)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey DIDQHWMZIHCWQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

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 1.75

logP 1.8267

PSA 34.14

MR 48.47

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.50392

PM7_Total_Energy_ev -2035.37273

PM7_Electronic_Energy_ev -11986.07046

PM7_Dipole_Debye 4.93188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 208

PM7_COSMO_Volue_cubic_ang 224.45

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 9.275

PM7_Global_Hardness_ev 4.6375

PM7_Global_Softness_ev 0.215633423180593

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.159375

PM7_Electrophilicity_ev 2.592378679245283

OPENEYE_Name (3~{S},6~{R})-3-isopropyl-6-methyl-cyclohexane-1,2-dione

SMILES C1(=O)C(CCC(C1=O)C(C)C)C

Canonical_SMILES CC([C@@H]1CC[C@H](C(=O)C1=O)C)C

InChI 1/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-8H,4-5H2,1-3H3

InChI_3D 1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-8H,4-5H2,1-3H3/t7-,8+/m1/s1

AuxInfo 1/0/N:8,9,7,4,5,10,2,6,1,3,12,11/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s2;;;s6s8s9;d3;d1;s2;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:.8675,-.4975,0;;1.735,0,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;-1.7237,.3022,0;3.2783,2.3016,0;2.6857,3.5856,0;2.34,2.6473,0;2.6003,-.5013,0;.8675,-1.4975,0;-.1701,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;-1.8101,-.1903,0;-1.6374,.7947,0;-2.2162,.3886,0;3.1055,1.8324,0;3.4512,2.7707,0;3.7475,2.1287,0;3.1549,3.4128,0;2.8586,4.0548,0;2.2165,3.7585,0;1.8708,2.8202,0;

Duplicates ChEBI4632_s0_t1;ChEBI190869_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4632_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4632_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4632_s0_t1.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	DIDQHWMZIHCWQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
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	1.75
logP	1.8267
PSA	34.14
MR	48.47
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.50392
PM7_Total_Energy_ev	-2035.37273
PM7_Electronic_Energy_ev	-11986.07046
PM7_Dipole_Debye	4.93188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	208
PM7_COSMO_Volue_cubic_ang	224.45
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	9.275
PM7_Global_Hardness_ev	4.6375
PM7_Global_Softness_ev	0.215633423180593
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.159375
PM7_Electrophilicity_ev	2.592378679245283
OPENEYE_Name	(3~{S},6~{R})-3-isopropyl-6-methyl-cyclohexane-1,2-dione
SMILES	C1(=O)C(CCC(C1=O)C(C)C)C
Canonical_SMILES	CC([C@@H]1CC[C@H](C(=O)C1=O)C)C
InChI	1/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-8H,4-5H2,1-3H3
InChI_3D	1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-8H,4-5H2,1-3H3/t7-,8+/m1/s1
AuxInfo	1/0/N:8,9,7,4,5,10,2,6,1,3,12,11/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s2;;;s6s8s9;d3;d1;s2;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:.8675,-.4975,0;;1.735,0,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;-1.7237,.3022,0;3.2783,2.3016,0;2.6857,3.5856,0;2.34,2.6473,0;2.6003,-.5013,0;.8675,-1.4975,0;-.1701,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;-1.8101,-.1903,0;-1.6374,.7947,0;-2.2162,.3886,0;3.1055,1.8324,0;3.4512,2.7707,0;3.7475,2.1287,0;3.1549,3.4128,0;2.8586,4.0548,0;2.2165,3.7585,0;1.8708,2.8202,0;
Duplicates	ChEBI4632_s0_t1;ChEBI190869_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4632_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4632_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4632_s0_t1.sdf