CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6409_p0 (2804)

Formula C₈H₁₅NO₂

MW 157.21

InChIKey SQECYPINZNWUTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.58

logP -0.4858

PSA 43.7

MR 45.4766

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.04489

PM7_Total_Energy_ev -1961.99162

PM7_Electronic_Energy_ev -11244.23669

PM7_Dipole_Debye 4.56001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev 2.277

PM7_COSMO_Area_square_ang 187.65

PM7_COSMO_Volue_cubic_ang 197.58

PM7_Electron_Affinity_ev -2.277

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 11.193

PM7_Global_Hardness_ev 5.5965

PM7_Global_Softness_ev 0.17868310551237382

PM7_Chemical_Potential_ev -3.3195

PM7_Electronigativity_ev 3.3195

PM7_Back_Donation_Energy_ev -1.399125

PM7_Electrophilicity_ev 0.9844617394800321

OPENEYE_Name (1~{S},2~{S},4~{S},8~{a}~{S})-1,2,3,5,6,7,8,8~{a}-octahydroindolizine-1,2-diol

SMILES C1CCN2CC(C(C2C1)O)O

Canonical_SMILES O[C@H]1CN2[C@H]([C@@H]1O)CCCC2

InChI 1/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2

InChI_3D 1S/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/t6-,7-,8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:26cCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s5;s6s7;s4s5s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s10;s11;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;1.736,0,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;4.5862,.6675,0;2.2871,1.2246,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;3.1268,-1.5684,0;2.4904,-1.7752,0;1.3023,-.2487,0;3.6574,-.8382,0;3.1268,.561,0;5.0617,.513,0;2.5811,1.6291,0;

Duplicates ChEBI6409_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6409_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6409_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6409_p0.sdf

Formula	C₈H₁₅NO₂
MW	157.21
InChIKey	SQECYPINZNWUTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.58
logP	-0.4858
PSA	43.7
MR	45.4766
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.04489
PM7_Total_Energy_ev	-1961.99162
PM7_Electronic_Energy_ev	-11244.23669
PM7_Dipole_Debye	4.56001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	2.277
PM7_COSMO_Area_square_ang	187.65
PM7_COSMO_Volue_cubic_ang	197.58
PM7_Electron_Affinity_ev	-2.277
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	11.193
PM7_Global_Hardness_ev	5.5965
PM7_Global_Softness_ev	0.17868310551237382
PM7_Chemical_Potential_ev	-3.3195
PM7_Electronigativity_ev	3.3195
PM7_Back_Donation_Energy_ev	-1.399125
PM7_Electrophilicity_ev	0.9844617394800321
OPENEYE_Name	(1~{S},2~{S},4~{S},8~{a}~{S})-1,2,3,5,6,7,8,8~{a}-octahydroindolizine-1,2-diol
SMILES	C1CCN2CC(C(C2C1)O)O
Canonical_SMILES	O[C@H]1CN2[C@H]([C@@H]1O)CCCC2
InChI	1/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2
InChI_3D	1S/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/t6-,7-,8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:26cCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s5;s6s7;s4s5s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s10;s11;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;1.736,0,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;4.5862,.6675,0;2.2871,1.2246,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;3.1268,-1.5684,0;2.4904,-1.7752,0;1.3023,-.2487,0;3.6574,-.8382,0;3.1268,.561,0;5.0617,.513,0;2.5811,1.6291,0;
Duplicates	ChEBI6409_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6409_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6409_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6409_p0.sdf