CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06580_p0 (5927)

Formula C₁₂H₂₁NO₅

MW 259.3

InChIKey HTJGLYIJVSDQAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.17

logP -1.1932

PSA 90.23

MR 67.1514

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.88505

PM7_Total_Energy_ev -3420.56869

PM7_Electronic_Energy_ev -23321.10777

PM7_Dipole_Debye 3.36499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev 0.918

PM7_COSMO_Area_square_ang 283.64

PM7_COSMO_Volue_cubic_ang 311.18

PM7_Electron_Affinity_ev -0.918

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 10.006

PM7_Global_Hardness_ev 5.003

PM7_Global_Softness_ev 0.19988007195682592

PM7_Chemical_Potential_ev -4.085

PM7_Electronigativity_ev 4.085

PM7_Back_Donation_Energy_ev -1.25075

PM7_Electrophilicity_ev 1.6677218668798721

OPENEYE_Name [(1~{S},4~{R},6~{S},7~{S},8~{R},8~{a}~{R})-1,7,8-trihydroxy-1,2,3,5,6,7,8,8~{a}-octahydroindolizin-6-yl] butanoate

SMILES C(=O)(CCC)OC1CN2CCC(C2C(C1O)O)O

Canonical_SMILES CCCC(=O)O[C@H]1CN2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O

InChI 1/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3

InChI_3D 1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1

AuxInfo 1/0/N:10,12,11,2,3,4,6,7,1,5,9,8,13,15,14,17,16,18/rA:39cCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s4;s5;s7s8;;s1;s10s11;s3s4s5;d1;s6;s8;s9;s1s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;/rC:-1.3247,-1.1158,0;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;-2.3455,-3.9368,0;-1.665,-2.0561,0;-2.0053,-2.9965,0;1.736,-.0013,0;-1.969,-.351,0;2.2871,2.2304,0;-.2595,2.8521,0;-1.7228,.6986,0;-.3403,-.9403,0;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;-1.8754,-4.1069,0;-2.8157,-3.7667,0;-2.5157,-4.407,0;-2.1352,-1.886,0;-1.1948,-2.2263,0;-1.5351,-3.1666,0;-2.4754,-2.8263,0;2.5811,2.6349,0;-.0894,3.3223,0;-2.045,1.081,0;

Duplicates DB06580_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06580_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06580_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06580_p0.sdf

Formula	C₁₂H₂₁NO₅
MW	259.3
InChIKey	HTJGLYIJVSDQAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.17
logP	-1.1932
PSA	90.23
MR	67.1514
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.88505
PM7_Total_Energy_ev	-3420.56869
PM7_Electronic_Energy_ev	-23321.10777
PM7_Dipole_Debye	3.36499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	0.918
PM7_COSMO_Area_square_ang	283.64
PM7_COSMO_Volue_cubic_ang	311.18
PM7_Electron_Affinity_ev	-0.918
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	10.006
PM7_Global_Hardness_ev	5.003
PM7_Global_Softness_ev	0.19988007195682592
PM7_Chemical_Potential_ev	-4.085
PM7_Electronigativity_ev	4.085
PM7_Back_Donation_Energy_ev	-1.25075
PM7_Electrophilicity_ev	1.6677218668798721
OPENEYE_Name	[(1~{S},4~{R},6~{S},7~{S},8~{R},8~{a}~{R})-1,7,8-trihydroxy-1,2,3,5,6,7,8,8~{a}-octahydroindolizin-6-yl] butanoate
SMILES	C(=O)(CCC)OC1CN2CCC(C2C(C1O)O)O
Canonical_SMILES	CCCC(=O)O[C@H]1CN2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O
InChI	1/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3
InChI_3D	1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1
AuxInfo	1/0/N:10,12,11,2,3,4,6,7,1,5,9,8,13,15,14,17,16,18/rA:39cCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s4;s5;s7s8;;s1;s10s11;s3s4s5;d1;s6;s8;s9;s1s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s15;s16;s17;/rC:-1.3247,-1.1158,0;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;-2.3455,-3.9368,0;-1.665,-2.0561,0;-2.0053,-2.9965,0;1.736,-.0013,0;-1.969,-.351,0;2.2871,2.2304,0;-.2595,2.8521,0;-1.7228,.6986,0;-.3403,-.9403,0;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;-1.8754,-4.1069,0;-2.8157,-3.7667,0;-2.5157,-4.407,0;-2.1352,-1.886,0;-1.1948,-2.2263,0;-1.5351,-3.1666,0;-2.4754,-2.8263,0;2.5811,2.6349,0;-.0894,3.3223,0;-2.045,1.081,0;
Duplicates	DB06580_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06580_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06580_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06580_p0.sdf