CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7518 (3360)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey ZDKZHVNKFOXMND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.1093

PSA 26.3

MR 46.767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.74495

PM7_Total_Energy_ev -2008.12181

PM7_Electronic_Energy_ev -11707.00902

PM7_Dipole_Debye 4.70388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev 0.417

PM7_COSMO_Area_square_ang 197.53

PM7_COSMO_Volue_cubic_ang 213.06

PM7_Electron_Affinity_ev -0.417

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 10.021

PM7_Global_Hardness_ev 5.0105

PM7_Global_Softness_ev 0.19958088015168146

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.252625

PM7_Electrophilicity_ev 2.1056024598343477

OPENEYE_Name (4~{a}~{S},7~{S},7~{a}~{R})-4,7-dimethyl-5,6,7,7~{a}-tetrahydro-4~{a}~{H}-cyclopenta[c]pyran-1-one

SMILES C1=C(C2CCC(C2C(=O)O1)C)C

Canonical_SMILES C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C

InChI 1/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3

InChI_3D 1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1

AuxInfo 1/0/N:10,9,5,4,1,8,2,6,7,3,11,12/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;;s4;s2s4;s3s6;s5s7;s2;s8;d3;s1s3;s1;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;.868,1.5079,0;4.2093,-2.1935,0;.8674,-2.5037,0;0,-1.0058,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;1.3023,-.2487,0;1.7873,-1.5045,0;2.4904,-1.7752,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;

Duplicates ChEBI7518;ChEBI7519;ChEBI144482

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7518.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7518.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7518.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	ZDKZHVNKFOXMND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.1093
PSA	26.3
MR	46.767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.74495
PM7_Total_Energy_ev	-2008.12181
PM7_Electronic_Energy_ev	-11707.00902
PM7_Dipole_Debye	4.70388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	0.417
PM7_COSMO_Area_square_ang	197.53
PM7_COSMO_Volue_cubic_ang	213.06
PM7_Electron_Affinity_ev	-0.417
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	10.021
PM7_Global_Hardness_ev	5.0105
PM7_Global_Softness_ev	0.19958088015168146
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.252625
PM7_Electrophilicity_ev	2.1056024598343477
OPENEYE_Name	(4~{a}~{S},7~{S},7~{a}~{R})-4,7-dimethyl-5,6,7,7~{a}-tetrahydro-4~{a}~{H}-cyclopenta[c]pyran-1-one
SMILES	C1=C(C2CCC(C2C(=O)O1)C)C
Canonical_SMILES	C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C
InChI	1/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3
InChI_3D	1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1
AuxInfo	1/0/N:10,9,5,4,1,8,2,6,7,3,11,12/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;;s4;s2s4;s3s6;s5s7;s2;s8;d3;s1s3;s1;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;.868,1.5079,0;4.2093,-2.1935,0;.8674,-2.5037,0;0,-1.0058,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;1.3023,-.2487,0;1.7873,-1.5045,0;2.4904,-1.7752,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;
Duplicates	ChEBI7518;ChEBI7519;ChEBI144482
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7518.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7518.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7518.sdf