CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02034_p7 (2288)

Formula C₈H₁₆NO₃

MW 174.22

InChIKey FXUAIOOAOAVCGD-GHMYIXTNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP -1.3008

PSA 65.13

MR 47.6011

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.49907

PM7_Total_Energy_ev -2264.38248

PM7_Electronic_Energy_ev -13534.81783

PM7_Dipole_Debye 5.43133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.429

PM7_LUMO_Energy_ev -3.979

PM7_COSMO_Area_square_ang 195.9

PM7_COSMO_Volue_cubic_ang 211.59

PM7_Electron_Affinity_ev 3.979

PM7_Ionization_Energy_ev 14.429

PM7_Energy_Gap_ev 10.45

PM7_Global_Hardness_ev 5.225

PM7_Global_Softness_ev 0.19138755980861244

PM7_Chemical_Potential_ev -9.204

PM7_Electronigativity_ev 9.204

PM7_Back_Donation_Energy_ev -1.30625

PM7_Electrophilicity_ev 8.106566124401914

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

SMILES C1CC(C2C(C(C[NH+]2C1)O)O)O

Canonical_SMILES O[C@@H]1C[N@@H+]2[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/p+1/fC8H16NO3/h9H/q+1

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

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,10,11,12/F:m/rA:28cCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/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;s9;/rC:;0,-1.0058,0;.868,.5079,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,0,0;1.5095,-2.2708,0;4.5862,.6675,0;4.2093,-2.1935,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;.5468,-1.8869,0;3.6574,-.8382,0;2.4904,-1.7752,0;1.3377,-2.7404,0;5.0617,.513,0;4.2093,-2.6935,0;2.1405,-.2939,0;

Duplicates DB02034_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02034_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02034_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02034_p7.sdf

Formula	C₈H₁₆NO₃
MW	174.22
InChIKey	FXUAIOOAOAVCGD-GHMYIXTNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	-1.3008
PSA	65.13
MR	47.6011
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.49907
PM7_Total_Energy_ev	-2264.38248
PM7_Electronic_Energy_ev	-13534.81783
PM7_Dipole_Debye	5.43133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.429
PM7_LUMO_Energy_ev	-3.979
PM7_COSMO_Area_square_ang	195.9
PM7_COSMO_Volue_cubic_ang	211.59
PM7_Electron_Affinity_ev	3.979
PM7_Ionization_Energy_ev	14.429
PM7_Energy_Gap_ev	10.45
PM7_Global_Hardness_ev	5.225
PM7_Global_Softness_ev	0.19138755980861244
PM7_Chemical_Potential_ev	-9.204
PM7_Electronigativity_ev	9.204
PM7_Back_Donation_Energy_ev	-1.30625
PM7_Electrophilicity_ev	8.106566124401914
OPENEYE_Name	(1~{S},2~{R},4~{R},8~{R},8~{a}~{R})-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-1,2,8-triol
SMILES	C1CC(C2C(C(C[NH+]2C1)O)O)O
Canonical_SMILES	O[C@@H]1C[N@@H+]2[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/p+1/fC8H16NO3/h9H/q+1
InChI_3D	1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/p+1/t5-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,10,11,12/F:m/rA:28cCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/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;s9;/rC:;0,-1.0058,0;.868,.5079,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,0,0;1.5095,-2.2708,0;4.5862,.6675,0;4.2093,-2.1935,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;.5468,-1.8869,0;3.6574,-.8382,0;2.4904,-1.7752,0;1.3377,-2.7404,0;5.0617,.513,0;4.2093,-2.6935,0;2.1405,-.2939,0;
Duplicates	DB02034_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02034_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02034_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02034_p7.sdf