CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01816_p0 (2044)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey JDVVGAQPNNXQDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.73

logP -2.5442

PSA 84.16

MR 47.8002

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.4568

PM7_Total_Energy_ev -2552.35822

PM7_Electronic_Energy_ev -15059.82909

PM7_Dipole_Debye 4.41464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev 1.82

PM7_COSMO_Area_square_ang 200.06

PM7_COSMO_Volue_cubic_ang 217.86

PM7_Electron_Affinity_ev -1.82

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 10.938

PM7_Global_Hardness_ev 5.469

PM7_Global_Softness_ev 0.18284878405558602

PM7_Chemical_Potential_ev -3.649

PM7_Electronigativity_ev 3.649

PM7_Back_Donation_Energy_ev -1.36725

PM7_Electrophilicity_ev 1.2173341561528617

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

SMILES C1CN2CC(C(C(C2C1O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2

InChI 1/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2

InChI_3D 1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1

AuxInfo 1/0/N:1,2,3,5,6,4,8,7,9,10,11,13,12/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:s1;;;s1s4;s3;s4;s6s7;s2s3s4;s5;s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;/rC:3.2858,.5022,0;2.6938,-.3126,0;.868,-.4979,0;1.736,1.0058,0;2.6938,1.3168,0;;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;2.2871,2.2304,0;-.5955,-1.6456,0;-.2595,2.8521,0;-1.7228,.6986,0;3.6573,.8368,0;3.6574,.1676,0;3.1268,-.5626,0;2.4904,-.7694,0;1.1887,-.8815,0;.5468,-.8811,0;1.3023,.7571,0;3.1268,1.5668,0;-.4925,.0864,0;1.1901,1.8961,0;-.1728,1.475,0;2.5811,2.6349,0;-1.0877,-1.7333,0;-.0894,3.3223,0;-2.045,1.081,0;

Duplicates DB01816_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01816_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01816_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01816_p0.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	JDVVGAQPNNXQDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.73
logP	-2.5442
PSA	84.16
MR	47.8002
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.4568
PM7_Total_Energy_ev	-2552.35822
PM7_Electronic_Energy_ev	-15059.82909
PM7_Dipole_Debye	4.41464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	1.82
PM7_COSMO_Area_square_ang	200.06
PM7_COSMO_Volue_cubic_ang	217.86
PM7_Electron_Affinity_ev	-1.82
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	10.938
PM7_Global_Hardness_ev	5.469
PM7_Global_Softness_ev	0.18284878405558602
PM7_Chemical_Potential_ev	-3.649
PM7_Electronigativity_ev	3.649
PM7_Back_Donation_Energy_ev	-1.36725
PM7_Electrophilicity_ev	1.2173341561528617
OPENEYE_Name	(1~{S},4~{R},6~{S},7~{R},8~{R},8~{a}~{R})-1,2,3,5,6,7,8,8~{a}-octahydroindolizine-1,6,7,8-tetrol
SMILES	C1CN2CC(C(C(C2C1O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2
InChI	1/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2
InChI_3D	1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1
AuxInfo	1/0/N:1,2,3,5,6,4,8,7,9,10,11,13,12/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:s1;;;s1s4;s3;s4;s6s7;s2s3s4;s5;s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;/rC:3.2858,.5022,0;2.6938,-.3126,0;.868,-.4979,0;1.736,1.0058,0;2.6938,1.3168,0;;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;2.2871,2.2304,0;-.5955,-1.6456,0;-.2595,2.8521,0;-1.7228,.6986,0;3.6573,.8368,0;3.6574,.1676,0;3.1268,-.5626,0;2.4904,-.7694,0;1.1887,-.8815,0;.5468,-.8811,0;1.3023,.7571,0;3.1268,1.5668,0;-.4925,.0864,0;1.1901,1.8961,0;-.1728,1.475,0;2.5811,2.6349,0;-1.0877,-1.7333,0;-.0894,3.3223,0;-2.045,1.081,0;
Duplicates	DB01816_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01816_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01816_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01816_p0.sdf