CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179511 (95488)

Formula C₉H₁₆O₃

MW 172.22

InChIKey PSXHJXYOZUWYQY-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 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.0545

PSA 38.69

MR 44.5188

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.93462

PM7_Total_Energy_ev -2207.9324

PM7_Electronic_Energy_ev -13180.0453

PM7_Dipole_Debye 2.1043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.048

PM7_LUMO_Energy_ev 2.039

PM7_COSMO_Area_square_ang 197.74

PM7_COSMO_Volue_cubic_ang 212.65

PM7_Electron_Affinity_ev -2.039

PM7_Ionization_Energy_ev 10.048

PM7_Energy_Gap_ev 12.087

PM7_Global_Hardness_ev 6.0435

PM7_Global_Softness_ev 0.16546703069413418

PM7_Chemical_Potential_ev -4.0045

PM7_Electronigativity_ev 4.0045

PM7_Back_Donation_Energy_ev -1.510875

PM7_Electrophilicity_ev 1.3267163274592537

OPENEYE_Name (3~{S},6~{S})-1,7-dioxaspiro[5.5]undecan-3-ol

SMILES C1CCOC2(C1)CCC(CO2)O

Canonical_SMILES O[C@H]1CC[C@@]2(OC1)CCCCO2

InChI 1/C9H16O3/c10-8-3-5-9(12-7-8)4-1-2-6-11-9/h8,10H,1-7H2

InChI_3D 1S/C9H16O3/c10-8-3-5-9(12-7-8)4-1-2-6-11-9/h8,10H,1-7H2/t8-,9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,12,10,11/rA:28cCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;;s3s7;s4s5;s6s9;s7s9;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;/rC:-.4999,.8724,0;;-3.5227,.8816,0;-1.5075,.8776,0;-2.5125,.8816,0;-.5075,-.8672,0;-3.5227,-.864,0;-4.0306,.006,0;-2.0075,.0084,0;-1.5075,-.864,0;-2.5125,-.864,0;-5.3683,-1.1223,0;-.5845,1.3652,0;-.0294,1.0416,0;.3843,.3198,0;.3814,-.3233,0;-3.9923,1.0532,0;-3.4355,1.3739,0;-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;-3.4351,-1.3563,0;-3.992,-1.0365,0;-4.4137,.3273,0;-5.8386,-.9525,0;

Duplicates ChEBI179511;ChEBI179512

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179511.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179511.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179511.sdf

Formula	C₉H₁₆O₃
MW	172.22
InChIKey	PSXHJXYOZUWYQY-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	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.0545
PSA	38.69
MR	44.5188
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.93462
PM7_Total_Energy_ev	-2207.9324
PM7_Electronic_Energy_ev	-13180.0453
PM7_Dipole_Debye	2.1043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.048
PM7_LUMO_Energy_ev	2.039
PM7_COSMO_Area_square_ang	197.74
PM7_COSMO_Volue_cubic_ang	212.65
PM7_Electron_Affinity_ev	-2.039
PM7_Ionization_Energy_ev	10.048
PM7_Energy_Gap_ev	12.087
PM7_Global_Hardness_ev	6.0435
PM7_Global_Softness_ev	0.16546703069413418
PM7_Chemical_Potential_ev	-4.0045
PM7_Electronigativity_ev	4.0045
PM7_Back_Donation_Energy_ev	-1.510875
PM7_Electrophilicity_ev	1.3267163274592537
OPENEYE_Name	(3~{S},6~{S})-1,7-dioxaspiro[5.5]undecan-3-ol
SMILES	C1CCOC2(C1)CCC(CO2)O
Canonical_SMILES	O[C@H]1CC[C@@]2(OC1)CCCCO2
InChI	1/C9H16O3/c10-8-3-5-9(12-7-8)4-1-2-6-11-9/h8,10H,1-7H2
InChI_3D	1S/C9H16O3/c10-8-3-5-9(12-7-8)4-1-2-6-11-9/h8,10H,1-7H2/t8-,9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,12,10,11/rA:28cCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;;s3s7;s4s5;s6s9;s7s9;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;/rC:-.4999,.8724,0;;-3.5227,.8816,0;-1.5075,.8776,0;-2.5125,.8816,0;-.5075,-.8672,0;-3.5227,-.864,0;-4.0306,.006,0;-2.0075,.0084,0;-1.5075,-.864,0;-2.5125,-.864,0;-5.3683,-1.1223,0;-.5845,1.3652,0;-.0294,1.0416,0;.3843,.3198,0;.3814,-.3233,0;-3.9923,1.0532,0;-3.4355,1.3739,0;-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;-3.4351,-1.3563,0;-3.992,-1.0365,0;-4.4137,.3273,0;-5.8386,-.9525,0;
Duplicates	ChEBI179511;ChEBI179512
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179511.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179511.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179511.sdf