CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189952_s0 (104060)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey LSRNBGXEEKNZHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

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 1.83

logP 1.8416

PSA 26.3

MR 47.241

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.79648

PM7_Total_Energy_ev -2035.68522

PM7_Electronic_Energy_ev -12325.91763

PM7_Dipole_Debye 5.07134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.197

PM7_LUMO_Energy_ev 1.174

PM7_COSMO_Area_square_ang 200.46

PM7_COSMO_Volue_cubic_ang 218.95

PM7_Electron_Affinity_ev -1.174

PM7_Ionization_Energy_ev 10.197

PM7_Energy_Gap_ev 11.371

PM7_Global_Hardness_ev 5.6855

PM7_Global_Softness_ev 0.1758860258552458

PM7_Chemical_Potential_ev -4.5115

PM7_Electronigativity_ev 4.5115

PM7_Back_Donation_Energy_ev -1.421375

PM7_Electrophilicity_ev 1.7899597440858324

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

SMILES C1(=O)C2C(CCC2C)C(CO1)C

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

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

InChI_3D 1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m1/s1

AuxInfo 1/0/N:9,10,3,2,4,7,8,6,5,1,11,12/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s3s5;s4s6;s7;s8;d1;s1s4;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:.868,-1.5037,0;2.6938,.311,0;3.2858,-.5036,0;;1.736,-1.0071,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;2.287,-2.2319,0;1.5123,1.2727,0;.8674,-2.5037,0;0,-1.0058,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;-.4922,-.0878,0;-.1728,.4692,0;1.3035,-.7562,0;2.1405,-.2939,0;3.1268,-1.5684,0;.5459,.8903,0;1.8302,-2.0285,0;2.0836,-2.6887,0;2.7438,-2.4353,0;1.1299,1.5948,0;1.8947,.9506,0;1.8344,1.6551,0;

Duplicates ChEBI189952_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189952_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189952_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189952_s0.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	LSRNBGXEEKNZHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
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	1.83
logP	1.8416
PSA	26.3
MR	47.241
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.79648
PM7_Total_Energy_ev	-2035.68522
PM7_Electronic_Energy_ev	-12325.91763
PM7_Dipole_Debye	5.07134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.197
PM7_LUMO_Energy_ev	1.174
PM7_COSMO_Area_square_ang	200.46
PM7_COSMO_Volue_cubic_ang	218.95
PM7_Electron_Affinity_ev	-1.174
PM7_Ionization_Energy_ev	10.197
PM7_Energy_Gap_ev	11.371
PM7_Global_Hardness_ev	5.6855
PM7_Global_Softness_ev	0.1758860258552458
PM7_Chemical_Potential_ev	-4.5115
PM7_Electronigativity_ev	4.5115
PM7_Back_Donation_Energy_ev	-1.421375
PM7_Electrophilicity_ev	1.7899597440858324
OPENEYE_Name	(4~{S},4~{a}~{S},7~{R},7~{a}~{S})-4,7-dimethyl-4,4~{a},5,6,7,7~{a}-hexahydro-3~{H}-cyclopenta[c]pyran-1-one
SMILES	C1(=O)C2C(CCC2C)C(CO1)C
Canonical_SMILES	C[C@@H]1COC(=O)[C@@H]2[C@H]1CC[C@H]2C
InChI	1/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3
InChI_3D	1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m1/s1
AuxInfo	1/0/N:9,10,3,2,4,7,8,6,5,1,11,12/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s3s5;s4s6;s7;s8;d1;s1s4;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:.868,-1.5037,0;2.6938,.311,0;3.2858,-.5036,0;;1.736,-1.0071,0;1.736,0,0;2.6938,-1.3184,0;.868,.5079,0;2.287,-2.2319,0;1.5123,1.2727,0;.8674,-2.5037,0;0,-1.0058,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;-.4922,-.0878,0;-.1728,.4692,0;1.3035,-.7562,0;2.1405,-.2939,0;3.1268,-1.5684,0;.5459,.8903,0;1.8302,-2.0285,0;2.0836,-2.6887,0;2.7438,-2.4353,0;1.1299,1.5948,0;1.8947,.9506,0;1.8344,1.6551,0;
Duplicates	ChEBI189952_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189952_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189952_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189952_s0.sdf