CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180242_s0 (96132)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey SXANEOXSBPWLFG-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 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 2.4722

PSA 18.46

MR 48.164

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.62402

PM7_Total_Energy_ev -2062.71043

PM7_Electronic_Energy_ev -13200.70845

PM7_Dipole_Debye 0.26401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.801

PM7_LUMO_Energy_ev 2.452

PM7_COSMO_Area_square_ang 200.96

PM7_COSMO_Volue_cubic_ang 220.9

PM7_Electron_Affinity_ev -2.452

PM7_Ionization_Energy_ev 9.801

PM7_Energy_Gap_ev 12.253

PM7_Global_Hardness_ev 6.1265

PM7_Global_Softness_ev 0.16322533257161512

PM7_Chemical_Potential_ev -3.6745

PM7_Electronigativity_ev 3.6745

PM7_Back_Donation_Energy_ev -1.531625

PM7_Electrophilicity_ev 1.101930159960826

OPENEYE_Name (2~{R},6~{R})-2-methyl-1,7-dioxaspiro[5.5]undecane

SMILES C1CCOC2(C1)CCCC(O2)C

Canonical_SMILES C[C@@H]1CCC[C@]2(O1)CCCCO2

InChI 1/C10H18O2/c1-9-5-4-7-10(12-9)6-2-3-8-11-10/h9H,2-8H2,1H3

InChI_3D 1S/C10H18O2/c1-9-5-4-7-10(12-9)6-2-3-8-11-10/h9H,2-8H2,1H3/t9-,10-/m1/s1

AuxInfo 1/0/N:10,1,3,2,4,5,6,7,8,9,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5s6;s8;s7s9;s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;/rC:-.4999,.8724,0;-3.5227,.8816,0;;-4.0306,.006,0;-1.5075,.8776,0;-2.5125,.8816,0;-.5075,-.8672,0;-3.5227,-.864,0;-2.0075,.0084,0;-3.216,-2.5869,0;-1.5075,-.864,0;-2.5125,-.864,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3843,.3198,0;.3814,-.3233,0;-4.4128,-.3164,0;-4.4137,.3273,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0405,0;-.5963,-1.3592,0;-3.992,-1.0365,0;-3.7083,-2.6745,0;-2.7238,-2.4993,0;-3.1284,-3.0792,0;

Duplicates ChEBI180242_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180242_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180242_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180242_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	SXANEOXSBPWLFG-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	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	2.4722
PSA	18.46
MR	48.164
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.62402
PM7_Total_Energy_ev	-2062.71043
PM7_Electronic_Energy_ev	-13200.70845
PM7_Dipole_Debye	0.26401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.801
PM7_LUMO_Energy_ev	2.452
PM7_COSMO_Area_square_ang	200.96
PM7_COSMO_Volue_cubic_ang	220.9
PM7_Electron_Affinity_ev	-2.452
PM7_Ionization_Energy_ev	9.801
PM7_Energy_Gap_ev	12.253
PM7_Global_Hardness_ev	6.1265
PM7_Global_Softness_ev	0.16322533257161512
PM7_Chemical_Potential_ev	-3.6745
PM7_Electronigativity_ev	3.6745
PM7_Back_Donation_Energy_ev	-1.531625
PM7_Electrophilicity_ev	1.101930159960826
OPENEYE_Name	(2~{R},6~{R})-2-methyl-1,7-dioxaspiro[5.5]undecane
SMILES	C1CCOC2(C1)CCCC(O2)C
Canonical_SMILES	C[C@@H]1CCC[C@]2(O1)CCCCO2
InChI	1/C10H18O2/c1-9-5-4-7-10(12-9)6-2-3-8-11-10/h9H,2-8H2,1H3
InChI_3D	1S/C10H18O2/c1-9-5-4-7-10(12-9)6-2-3-8-11-10/h9H,2-8H2,1H3/t9-,10-/m1/s1
AuxInfo	1/0/N:10,1,3,2,4,5,6,7,8,9,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5s6;s8;s7s9;s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;/rC:-.4999,.8724,0;-3.5227,.8816,0;;-4.0306,.006,0;-1.5075,.8776,0;-2.5125,.8816,0;-.5075,-.8672,0;-3.5227,-.864,0;-2.0075,.0084,0;-3.216,-2.5869,0;-1.5075,-.864,0;-2.5125,-.864,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3843,.3198,0;.3814,-.3233,0;-4.4128,-.3164,0;-4.4137,.3273,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0405,0;-.5963,-1.3592,0;-3.992,-1.0365,0;-3.7083,-2.6745,0;-2.7238,-2.4993,0;-3.1284,-3.0792,0;
Duplicates	ChEBI180242_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180242_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180242_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180242_s0.sdf