CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4632_s0_t0 (1846)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey QSIMLPCPCXVYDD-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 1.23

logP 2.4535

PSA 37.3

MR 49.3678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.4911

PM7_Total_Energy_ev -2035.38391

PM7_Electronic_Energy_ev -11956.49846

PM7_Dipole_Debye 3.74557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 208.63

PM7_COSMO_Volue_cubic_ang 222.98

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 9.008

PM7_Global_Hardness_ev 4.504

PM7_Global_Softness_ev 0.22202486678507993

PM7_Chemical_Potential_ev -4.686

PM7_Electronigativity_ev 4.686

PM7_Back_Donation_Energy_ev -1.126

PM7_Electrophilicity_ev 2.4376771758436946

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

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

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

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

InChI_3D 1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3/t8-/m0/s1

AuxInfo 1/0/N:8,9,7,4,5,10,2,6,1,3,12,11/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s2;;;s6s8s9;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;-.8653,-.5013,0;3.2783,2.3016,0;2.6857,3.5856,0;2.34,2.6473,0;2.6003,-.5013,0;.8675,-1.4975,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;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;1.3005,-1.7475,0;

Duplicates ChEBI4632_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4632_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4632_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4632_s0_t0.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	QSIMLPCPCXVYDD-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	1.23
logP	2.4535
PSA	37.3
MR	49.3678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.4911
PM7_Total_Energy_ev	-2035.38391
PM7_Electronic_Energy_ev	-11956.49846
PM7_Dipole_Debye	3.74557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	208.63
PM7_COSMO_Volue_cubic_ang	222.98
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	9.008
PM7_Global_Hardness_ev	4.504
PM7_Global_Softness_ev	0.22202486678507993
PM7_Chemical_Potential_ev	-4.686
PM7_Electronigativity_ev	4.686
PM7_Back_Donation_Energy_ev	-1.126
PM7_Electrophilicity_ev	2.4376771758436946
OPENEYE_Name	(6~{S})-2-hydroxy-6-isopropyl-3-methyl-cyclohex-2-en-1-one
SMILES	C1(=C(CCC(C1=O)C(C)C)C)O
Canonical_SMILES	CC([C@@H]1CCC(=C(C1=O)O)C)C
InChI	1/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3
InChI_3D	1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3/t8-/m0/s1
AuxInfo	1/0/N:8,9,7,4,5,10,2,6,1,3,12,11/E:(1,2)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3s5;s2;;;s6s8s9;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;-.8653,-.5013,0;3.2783,2.3016,0;2.6857,3.5856,0;2.34,2.6473,0;2.6003,-.5013,0;.8675,-1.4975,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;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;1.3005,-1.7475,0;
Duplicates	ChEBI4632_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4632_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4632_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4632_s0_t0.sdf