CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190869_s0_t0 (104752)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey POVACFJTDXZOQT-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 2

Unbranched_Chain 1

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 1.26

logP 2.4535

PSA 37.3

MR 49.3678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.20566

PM7_Total_Energy_ev -2035.32792

PM7_Electronic_Energy_ev -11974.02499

PM7_Dipole_Debye 3.47357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 209.19

PM7_COSMO_Volue_cubic_ang 224.57

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.971

PM7_Global_Hardness_ev 4.4855

PM7_Global_Softness_ev 0.22294058633374206

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.121375

PM7_Electrophilicity_ev 2.4482535113142347

OPENEYE_Name (6~{R})-2-hydroxy-3-isopropyl-6-methyl-cyclohex-2-en-1-one

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

Canonical_SMILES O=C1[C@H](C)CCC(=C1O)C(C)C

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

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

AuxInfo 1/0/N:8,9,7,5,4,10,6,2,3,1,11,12/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s6;;;s2s8s9;d3;s1;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:.8675,-.4975,0;;1.735,0,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;3.4578,.6979,0;-1.013,-1.7425,0;-2.0155,-.0119,0;-1.5143,-.8772,0;2.6003,-.5013,0;.8675,-1.4975,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.9079,1.4744,0;3.5456,1.1902,0;3.95,.6101,0;3.37,.2057,0;-1.4457,-1.9931,0;-.7624,-2.1751,0;-.5804,-1.4919,0;-2.4482,-.2625,0;-1.5829,.2387,0;-2.2662,.4208,0;-1.9469,-1.1278,0;1.3005,-1.7475,0;

Duplicates ChEBI190869_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190869_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190869_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190869_s0_t0.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	POVACFJTDXZOQT-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	2
Unbranched_Chain	1
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	1.26
logP	2.4535
PSA	37.3
MR	49.3678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.20566
PM7_Total_Energy_ev	-2035.32792
PM7_Electronic_Energy_ev	-11974.02499
PM7_Dipole_Debye	3.47357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	209.19
PM7_COSMO_Volue_cubic_ang	224.57
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.971
PM7_Global_Hardness_ev	4.4855
PM7_Global_Softness_ev	0.22294058633374206
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.121375
PM7_Electrophilicity_ev	2.4482535113142347
OPENEYE_Name	(6~{R})-2-hydroxy-3-isopropyl-6-methyl-cyclohex-2-en-1-one
SMILES	C1(=C(CCC(C1=O)C)C(C)C)O
Canonical_SMILES	O=C1[C@H](C)CCC(=C1O)C(C)C
InChI	1/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-7,12H,4-5H2,1-3H3
InChI_3D	1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-7,12H,4-5H2,1-3H3/t7-/m1/s1
AuxInfo	1/0/N:8,9,7,5,4,10,6,2,3,1,11,12/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s6;;;s2s8s9;d3;s1;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:.8675,-.4975,0;;1.735,0,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;3.4578,.6979,0;-1.013,-1.7425,0;-2.0155,-.0119,0;-1.5143,-.8772,0;2.6003,-.5013,0;.8675,-1.4975,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.9079,1.4744,0;3.5456,1.1902,0;3.95,.6101,0;3.37,.2057,0;-1.4457,-1.9931,0;-.7624,-2.1751,0;-.5804,-1.4919,0;-2.4482,-.2625,0;-1.5829,.2387,0;-2.2662,.4208,0;-1.9469,-1.1278,0;1.3005,-1.7475,0;
Duplicates	ChEBI190869_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190869_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190869_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190869_s0_t0.sdf