CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3158 (1054)

Formula C₉H₁₄O₂

MW 154.21

InChIKey VGWJUWSHYRJZKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 26

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 1.4

logP 1.5956

PSA 26.3

MR 42.434

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.48083

PM7_Total_Energy_ev -1885.68705

PM7_Electronic_Energy_ev -10675.67463

PM7_Dipole_Debye 5.3578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.34

PM7_LUMO_Energy_ev 1.089

PM7_COSMO_Area_square_ang 184.24

PM7_COSMO_Volue_cubic_ang 195.87

PM7_Electron_Affinity_ev -1.089

PM7_Ionization_Energy_ev 10.34

PM7_Energy_Gap_ev 11.429

PM7_Global_Hardness_ev 5.7145

PM7_Global_Softness_ev 0.17499343774608453

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -1.428625

PM7_Electrophilicity_ev 1.872014196342637

OPENEYE_Name (4~{a}~{R},7~{R},7~{a}~{R})-7-methyl-4,4~{a},5,6,7,7~{a}-hexahydro-1~{H}-cyclopenta[c]pyran-3-one

SMILES C1(=O)CC2CCC(C2CO1)C

Canonical_SMILES O=C1OC[C@H]2[C@@H](C1)CC[C@H]2C

InChI 1/C9H14O2/c1-6-2-3-7-4-9(10)11-5-8(6)7/h6-8H,2-5H2,1H3

InChI_3D 1S/C9H14O2/c1-6-2-3-7-4-9(10)11-5-8(6)7/h6-8H,2-5H2,1H3/t6-,7-,8-/m1/s1

AuxInfo 1/0/N:9,4,3,2,5,8,6,7,1,10,11/rA:25cCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;s3;;s2s3;s5s6;s4s7;s8;d1;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;/rC:;.868,.5079,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;4.2093,-2.1935,0;-.8675,.4975,0;0,-1.0058,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.3023,-.2487,0;2.1405,-.7132,0;2.4904,-1.7752,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;

Duplicates ChEBI3158

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3158.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3158.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3158.sdf

Formula	C₉H₁₄O₂
MW	154.21
InChIKey	VGWJUWSHYRJZKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	26
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	1.4
logP	1.5956
PSA	26.3
MR	42.434
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.48083
PM7_Total_Energy_ev	-1885.68705
PM7_Electronic_Energy_ev	-10675.67463
PM7_Dipole_Debye	5.3578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.34
PM7_LUMO_Energy_ev	1.089
PM7_COSMO_Area_square_ang	184.24
PM7_COSMO_Volue_cubic_ang	195.87
PM7_Electron_Affinity_ev	-1.089
PM7_Ionization_Energy_ev	10.34
PM7_Energy_Gap_ev	11.429
PM7_Global_Hardness_ev	5.7145
PM7_Global_Softness_ev	0.17499343774608453
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-1.428625
PM7_Electrophilicity_ev	1.872014196342637
OPENEYE_Name	(4~{a}~{R},7~{R},7~{a}~{R})-7-methyl-4,4~{a},5,6,7,7~{a}-hexahydro-1~{H}-cyclopenta[c]pyran-3-one
SMILES	C1(=O)CC2CCC(C2CO1)C
Canonical_SMILES	O=C1OC[C@H]2[C@@H](C1)CC[C@H]2C
InChI	1/C9H14O2/c1-6-2-3-7-4-9(10)11-5-8(6)7/h6-8H,2-5H2,1H3
InChI_3D	1S/C9H14O2/c1-6-2-3-7-4-9(10)11-5-8(6)7/h6-8H,2-5H2,1H3/t6-,7-,8-/m1/s1
AuxInfo	1/0/N:9,4,3,2,5,8,6,7,1,10,11/rA:25cCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;s3;;s2s3;s5s6;s4s7;s8;d1;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;/rC:;.868,.5079,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;4.2093,-2.1935,0;-.8675,.4975,0;0,-1.0058,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.3023,-.2487,0;2.1405,-.7132,0;2.4904,-1.7752,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;
Duplicates	ChEBI3158
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3158.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3158.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3158.sdf