CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180302 (96176)

Formula C₈H₁₄O₂

MW 142.2

InChIKey HZWQUQZFYLDNPC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 1

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 1.92

logP 1.6936

PSA 18.46

MR 38.55

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.29016

PM7_Total_Energy_ev -1762.64122

PM7_Electronic_Energy_ev -9846.83193

PM7_Dipole_Debye 0.93165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev 2.399

PM7_COSMO_Area_square_ang 175.12

PM7_COSMO_Volue_cubic_ang 181.19

PM7_Electron_Affinity_ev -2.399

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 12.239

PM7_Global_Hardness_ev 6.1195

PM7_Global_Softness_ev 0.16341204346760357

PM7_Chemical_Potential_ev -3.7205

PM7_Electronigativity_ev 3.7205

PM7_Back_Donation_Energy_ev -1.529875

PM7_Electrophilicity_ev 1.1309845779883978

OPENEYE_Name (5~{S})-1,10-dioxaspiro[4.5]decane

SMILES C1CCOC2(C1)CCCO2

Canonical_SMILES C1CC[C@]2(OC1)CCCO2

InChI 1/C8H14O2/c1-2-6-9-8(4-1)5-3-7-10-8/h1-7H2

InChI_3D 1S/C8H14O2/c1-2-6-9-8(4-1)5-3-7-10-8/h1-7H2/t8-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4s5;s6s8;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:.5073,.8746,0;;3.57,.5074,0;1.5163,.8746,0;2.6088,.8144,0;.5073,-.869,0;3.575,-.5016,0;2.0197,-.0049,0;1.5163,-.869,0;2.617,-.8182,0;.0377,1.0462,0;.5945,1.3669,0;-.3822,-.3224,0;-.3831,.3213,0;3.6715,.997,0;4.0675,.4576,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;.5949,-1.3613,0;.038,-1.0415,0;4.072,-.4469,0;3.6814,-.9901,0;

Duplicates ChEBI180302

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180302.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180302.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180302.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	HZWQUQZFYLDNPC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	1
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	1.92
logP	1.6936
PSA	18.46
MR	38.55
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.29016
PM7_Total_Energy_ev	-1762.64122
PM7_Electronic_Energy_ev	-9846.83193
PM7_Dipole_Debye	0.93165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	2.399
PM7_COSMO_Area_square_ang	175.12
PM7_COSMO_Volue_cubic_ang	181.19
PM7_Electron_Affinity_ev	-2.399
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	12.239
PM7_Global_Hardness_ev	6.1195
PM7_Global_Softness_ev	0.16341204346760357
PM7_Chemical_Potential_ev	-3.7205
PM7_Electronigativity_ev	3.7205
PM7_Back_Donation_Energy_ev	-1.529875
PM7_Electrophilicity_ev	1.1309845779883978
OPENEYE_Name	(5~{S})-1,10-dioxaspiro[4.5]decane
SMILES	C1CCOC2(C1)CCCO2
Canonical_SMILES	C1CC[C@]2(OC1)CCCO2
InChI	1/C8H14O2/c1-2-6-9-8(4-1)5-3-7-10-8/h1-7H2
InChI_3D	1S/C8H14O2/c1-2-6-9-8(4-1)5-3-7-10-8/h1-7H2/t8-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4s5;s6s8;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:.5073,.8746,0;;3.57,.5074,0;1.5163,.8746,0;2.6088,.8144,0;.5073,-.869,0;3.575,-.5016,0;2.0197,-.0049,0;1.5163,-.869,0;2.617,-.8182,0;.0377,1.0462,0;.5945,1.3669,0;-.3822,-.3224,0;-.3831,.3213,0;3.6715,.997,0;4.0675,.4576,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;.5949,-1.3613,0;.038,-1.0415,0;4.072,-.4469,0;3.6814,-.9901,0;
Duplicates	ChEBI180302
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180302.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180302.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180302.sdf