CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3570 (1381)

Formula C₉H₁₆O₂

MW 156.22

InChIKey DCWKALWZHORJAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 2

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 2.45

logP 2.0821

PSA 18.46

MR 43.357

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.76744

PM7_Total_Energy_ev -1912.56853

PM7_Electronic_Energy_ev -11258.4093

PM7_Dipole_Debye 1.66137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.856

PM7_LUMO_Energy_ev 2.444

PM7_COSMO_Area_square_ang 195.84

PM7_COSMO_Volue_cubic_ang 205.69

PM7_Electron_Affinity_ev -2.444

PM7_Ionization_Energy_ev 9.856

PM7_Energy_Gap_ev 12.3

PM7_Global_Hardness_ev 6.15

PM7_Global_Softness_ev 0.16260162601626016

PM7_Chemical_Potential_ev -3.706

PM7_Electronigativity_ev 3.706

PM7_Back_Donation_Energy_ev -1.5375

PM7_Electrophilicity_ev 1.11662081300813

OPENEYE_Name (2~{S},5~{R})-2-ethyl-1,6-dioxaspiro[4.4]nonane

SMILES C1CC2(CCC(O2)CC)OC1

Canonical_SMILES CC[C@H]1CC[C@]2(O1)CCCO2

InChI 1/C9H16O2/c1-2-8-4-6-9(11-8)5-3-7-10-9/h8H,2-7H2,1H3

InChI_3D 1S/C9H16O2/c1-2-8-4-6-9(11-8)5-3-7-10-9/h8H,2-7H2,1H3/t8-,9+/m0/s1

AuxInfo 1/0/N:8,9,1,2,3,4,5,6,7,10,11/rA:27cCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s4;;s6s8;s5s7;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;/rC:;3.073,0,0;.9527,.3042,0;2.1203,.3042,0;-.0051,-1.0001,0;3.0781,-1.0001,0;1.5365,-.5078,0;3.6632,-3.6871,0;3.4504,-2.71,0;.9445,-1.3138,0;2.1285,-1.3138,0;-.4975,-.0497,0;-.1015,.4896,0;3.1745,.4896,0;3.5705,-.0497,0;.7516,.762,0;1.387,.552,0;1.686,.552,0;2.3214,.762,0;-.1115,-1.4887,0;-.5021,-.9453,0;3.5751,-.9453,0;4.1518,-3.5807,0;3.1747,-3.7935,0;3.7696,-4.1757,0;3.939,-2.6036,0;2.9619,-2.8164,0;

Duplicates ChEBI3570;ChEBI186405_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3570.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3570.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3570.sdf

Formula	C₉H₁₆O₂
MW	156.22
InChIKey	DCWKALWZHORJAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	2
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	2.45
logP	2.0821
PSA	18.46
MR	43.357
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.76744
PM7_Total_Energy_ev	-1912.56853
PM7_Electronic_Energy_ev	-11258.4093
PM7_Dipole_Debye	1.66137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.856
PM7_LUMO_Energy_ev	2.444
PM7_COSMO_Area_square_ang	195.84
PM7_COSMO_Volue_cubic_ang	205.69
PM7_Electron_Affinity_ev	-2.444
PM7_Ionization_Energy_ev	9.856
PM7_Energy_Gap_ev	12.3
PM7_Global_Hardness_ev	6.15
PM7_Global_Softness_ev	0.16260162601626016
PM7_Chemical_Potential_ev	-3.706
PM7_Electronigativity_ev	3.706
PM7_Back_Donation_Energy_ev	-1.5375
PM7_Electrophilicity_ev	1.11662081300813
OPENEYE_Name	(2~{S},5~{R})-2-ethyl-1,6-dioxaspiro[4.4]nonane
SMILES	C1CC2(CCC(O2)CC)OC1
Canonical_SMILES	CC[C@H]1CC[C@]2(O1)CCCO2
InChI	1/C9H16O2/c1-2-8-4-6-9(11-8)5-3-7-10-9/h8H,2-7H2,1H3
InChI_3D	1S/C9H16O2/c1-2-8-4-6-9(11-8)5-3-7-10-9/h8H,2-7H2,1H3/t8-,9+/m0/s1
AuxInfo	1/0/N:8,9,1,2,3,4,5,6,7,10,11/rA:27cCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s4;;s6s8;s5s7;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;/rC:;3.073,0,0;.9527,.3042,0;2.1203,.3042,0;-.0051,-1.0001,0;3.0781,-1.0001,0;1.5365,-.5078,0;3.6632,-3.6871,0;3.4504,-2.71,0;.9445,-1.3138,0;2.1285,-1.3138,0;-.4975,-.0497,0;-.1015,.4896,0;3.1745,.4896,0;3.5705,-.0497,0;.7516,.762,0;1.387,.552,0;1.686,.552,0;2.3214,.762,0;-.1115,-1.4887,0;-.5021,-.9453,0;3.5751,-.9453,0;4.1518,-3.5807,0;3.1747,-3.7935,0;3.7696,-4.1757,0;3.939,-2.6036,0;2.9619,-2.8164,0;
Duplicates	ChEBI3570;ChEBI186405_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3570.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3570.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3570.sdf