CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02034_p0 (2287)

Formula C₈H₁₅NO₃

MW 173.21

InChIKey FXUAIOOAOAVCGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP -1.515

PSA 63.93

MR 46.6384

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.19804

PM7_Total_Energy_ev -2257.1745

PM7_Electronic_Energy_ev -13219.73863

PM7_Dipole_Debye 4.60068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev 2.118

PM7_COSMO_Area_square_ang 193.03

PM7_COSMO_Volue_cubic_ang 207.63

PM7_Electron_Affinity_ev -2.118

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 11.067

PM7_Global_Hardness_ev 5.5335

PM7_Global_Softness_ev 0.18071744826963043

PM7_Chemical_Potential_ev -3.4155

PM7_Electronigativity_ev 3.4155

PM7_Back_Donation_Energy_ev -1.383375

PM7_Electrophilicity_ev 1.054092369205747

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

SMILES C1CC(C2C(C(CN2C1)O)O)O

Canonical_SMILES O[C@@H]1CN2[C@@H]([C@@H]1O)[C@H](O)CCC2

InChI 1/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2

InChI_3D 1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,9,10,11,12/rA:27cCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:s1;s1;;;s2s5;s4;s5s7;s3s4s5;s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s10;s11;s12;/rC:;0,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;1.736,1.0058,0;.868,1.5137,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;-.2595,2.8521,0;4.5862,1.6733,0;2.2871,2.2304,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;1.1887,-.8815,0;.5468,-.8811,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3023,.7571,0;1.1901,1.8961,0;3.6574,.1676,0;3.1268,1.5668,0;-.0894,3.3223,0;5.0617,1.5188,0;2.5811,2.6349,0;

Duplicates DB02034_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02034_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02034_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02034_p0.sdf

Formula	C₈H₁₅NO₃
MW	173.21
InChIKey	FXUAIOOAOAVCGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	-1.515
PSA	63.93
MR	46.6384
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.19804
PM7_Total_Energy_ev	-2257.1745
PM7_Electronic_Energy_ev	-13219.73863
PM7_Dipole_Debye	4.60068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	2.118
PM7_COSMO_Area_square_ang	193.03
PM7_COSMO_Volue_cubic_ang	207.63
PM7_Electron_Affinity_ev	-2.118
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	11.067
PM7_Global_Hardness_ev	5.5335
PM7_Global_Softness_ev	0.18071744826963043
PM7_Chemical_Potential_ev	-3.4155
PM7_Electronigativity_ev	3.4155
PM7_Back_Donation_Energy_ev	-1.383375
PM7_Electrophilicity_ev	1.054092369205747
OPENEYE_Name	(1~{S},2~{R},4~{R},8~{R},8~{a}~{R})-1,2,3,5,6,7,8,8~{a}-octahydroindolizine-1,2,8-triol
SMILES	C1CC(C2C(C(CN2C1)O)O)O
Canonical_SMILES	O[C@@H]1CN2[C@@H]([C@@H]1O)[C@H](O)CCC2
InChI	1/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2
InChI_3D	1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,9,10,11,12/rA:27cCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:s1;s1;;;s2s5;s4;s5s7;s3s4s5;s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s10;s11;s12;/rC:;0,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;1.736,1.0058,0;.868,1.5137,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;-.2595,2.8521,0;4.5862,1.6733,0;2.2871,2.2304,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;1.1887,-.8815,0;.5468,-.8811,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3023,.7571,0;1.1901,1.8961,0;3.6574,.1676,0;3.1268,1.5668,0;-.0894,3.3223,0;5.0617,1.5188,0;2.5811,2.6349,0;
Duplicates	DB02034_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02034_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02034_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02034_p0.sdf