CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33 (66)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey DUQRVHURUWMFMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.6334

PSA 29.46

MR 48.2028

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.50922

PM7_Total_Energy_ev -2062.70498

PM7_Electronic_Energy_ev -13104.82718

PM7_Dipole_Debye 0.72171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.009

PM7_LUMO_Energy_ev 2.387

PM7_COSMO_Area_square_ang 202.27

PM7_COSMO_Volue_cubic_ang 224.92

PM7_Electron_Affinity_ev -2.387

PM7_Ionization_Energy_ev 10.009

PM7_Energy_Gap_ev 12.396

PM7_Global_Hardness_ev 6.198

PM7_Global_Softness_ev 0.16134236850596967

PM7_Chemical_Potential_ev -3.811

PM7_Electronigativity_ev 3.811

PM7_Back_Donation_Energy_ev -1.5495

PM7_Electrophilicity_ev 1.1716457728299452

OPENEYE_Name (1~{S},4~{S},4~{a}~{R},7~{S},7~{a}~{R})-4,7-dimethyl-1,3,4,4~{a},5,6,7,7~{a}-octahydrocyclopenta[c]pyran-1-ol

SMILES C1CC(C2C1C(COC2O)C)C

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

InChI 1/C10H18O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-11H,3-5H2,1-2H3

InChI_3D 1S/C10H18O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-11H,3-5H2,1-2H3/t6-,7+,8+,9+,10-/m0/s1

AuxInfo 1/0/N:9,10,2,1,3,6,7,4,5,8,12,11/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s2s5;s3s4;s5;s6;s7;s3s8;s8;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;/rC:2.6938,.311,0;3.2858,-.5036,0;;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;.868,.5079,0;.868,-1.5037,0;4.2093,-2.1935,0;1.5123,1.2727,0;0,-1.0058,0;1.5095,-2.2708,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;-.4922,-.0878,0;-.1728,.4692,0;1.3023,-.2487,0;2.1405,-.7132,0;2.4904,-1.7752,0;.5459,.8903,0;.5468,-1.8869,0;3.9593,-2.6265,0;4.4593,-1.7605,0;4.6423,-2.4435,0;1.1299,1.5948,0;1.8947,.9506,0;1.8344,1.6551,0;1.3377,-2.7404,0;

Duplicates ChEBI33

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI33.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI33.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI33.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	DUQRVHURUWMFMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.6334
PSA	29.46
MR	48.2028
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.50922
PM7_Total_Energy_ev	-2062.70498
PM7_Electronic_Energy_ev	-13104.82718
PM7_Dipole_Debye	0.72171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.009
PM7_LUMO_Energy_ev	2.387
PM7_COSMO_Area_square_ang	202.27
PM7_COSMO_Volue_cubic_ang	224.92
PM7_Electron_Affinity_ev	-2.387
PM7_Ionization_Energy_ev	10.009
PM7_Energy_Gap_ev	12.396
PM7_Global_Hardness_ev	6.198
PM7_Global_Softness_ev	0.16134236850596967
PM7_Chemical_Potential_ev	-3.811
PM7_Electronigativity_ev	3.811
PM7_Back_Donation_Energy_ev	-1.5495
PM7_Electrophilicity_ev	1.1716457728299452
OPENEYE_Name	(1~{S},4~{S},4~{a}~{R},7~{S},7~{a}~{R})-4,7-dimethyl-1,3,4,4~{a},5,6,7,7~{a}-octahydrocyclopenta[c]pyran-1-ol
SMILES	C1CC(C2C1C(COC2O)C)C
Canonical_SMILES	C[C@@H]1CO[C@@H]([C@H]2[C@@H]1CC[C@@H]2C)O
InChI	1/C10H18O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-11H,3-5H2,1-2H3
InChI_3D	1S/C10H18O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-11H,3-5H2,1-2H3/t6-,7+,8+,9+,10-/m0/s1
AuxInfo	1/0/N:9,10,2,1,3,6,7,4,5,8,12,11/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s2s5;s3s4;s5;s6;s7;s3s8;s8;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;/rC:2.6938,.311,0;3.2858,-.5036,0;;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;.868,.5079,0;.868,-1.5037,0;4.2093,-2.1935,0;1.5123,1.2727,0;0,-1.0058,0;1.5095,-2.2708,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;-.4922,-.0878,0;-.1728,.4692,0;1.3023,-.2487,0;2.1405,-.7132,0;2.4904,-1.7752,0;.5459,.8903,0;.5468,-1.8869,0;3.9593,-2.6265,0;4.4593,-1.7605,0;4.6423,-2.4435,0;1.1299,1.5948,0;1.8947,.9506,0;1.8344,1.6551,0;1.3377,-2.7404,0;
Duplicates	ChEBI33
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI33.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI33.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI33.sdf