CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26 (58)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey OJGPEAXUHQRLNC-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 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.9011

PSA 29.46

MR 47.7288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.44959

PM7_Total_Energy_ev -2035.18672

PM7_Electronic_Energy_ev -12297.25155

PM7_Dipole_Debye 2.22671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev 1.077

PM7_COSMO_Area_square_ang 202.52

PM7_COSMO_Volue_cubic_ang 219.96

PM7_Electron_Affinity_ev -1.077

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 10.074

PM7_Global_Hardness_ev 5.037

PM7_Global_Softness_ev 0.1985308715505261

PM7_Chemical_Potential_ev -3.96

PM7_Electronigativity_ev 3.96

PM7_Back_Donation_Energy_ev -1.25925

PM7_Electrophilicity_ev 1.556640857653365

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

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

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

InChI 1/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3

InChI_3D 1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1

AuxInfo 1/0/N:10,9,4,3,1,7,2,5,6,8,12,11/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s2s3;s5;s4s6;s6;s2;s7;s1s8;s8;s1;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;/rC:;.868,-.4979,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;.868,1.5137,0;.8674,-1.4979,0;1.9822,2.9156,0;0,1.0058,0;.2237,2.2785,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;1.1901,1.8961,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;1.5254,2.7122,0;2.4389,3.1189,0;1.7788,3.3724,0;-.2685,2.1907,0;

Duplicates ChEBI26;ChEBI2317;ChEBI71494_s0;ChEBI144485_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI26.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI26.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI26.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	OJGPEAXUHQRLNC-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	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.9011
PSA	29.46
MR	47.7288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.44959
PM7_Total_Energy_ev	-2035.18672
PM7_Electronic_Energy_ev	-12297.25155
PM7_Dipole_Debye	2.22671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	1.077
PM7_COSMO_Area_square_ang	202.52
PM7_COSMO_Volue_cubic_ang	219.96
PM7_Electron_Affinity_ev	-1.077
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	10.074
PM7_Global_Hardness_ev	5.037
PM7_Global_Softness_ev	0.1985308715505261
PM7_Chemical_Potential_ev	-3.96
PM7_Electronigativity_ev	3.96
PM7_Back_Donation_Energy_ev	-1.25925
PM7_Electrophilicity_ev	1.556640857653365
OPENEYE_Name	(1~{R},4~{a}~{S},7~{S},7~{a}~{R})-4,7-dimethyl-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-1-ol
SMILES	C1=C(C2CCC(C2C(O1)O)C)C
Canonical_SMILES	C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C
InChI	1/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3
InChI_3D	1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1
AuxInfo	1/0/N:10,9,4,3,1,7,2,5,6,8,12,11/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s2s3;s5;s4s6;s6;s2;s7;s1s8;s8;s1;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;/rC:;.868,-.4979,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;.868,1.5137,0;.8674,-1.4979,0;1.9822,2.9156,0;0,1.0058,0;.2237,2.2785,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;1.1901,1.8961,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;1.5254,2.7122,0;2.4389,3.1189,0;1.7788,3.3724,0;-.2685,2.1907,0;
Duplicates	ChEBI26;ChEBI2317;ChEBI71494_s0;ChEBI144485_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI26.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI26.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI26.sdf