CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06580_p7 (5928)

Formula C₁₂H₂₂NO₅

MW 260.31

InChIKey HTJGLYIJVSDQAE-OIFBIXSJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.17

logP -0.979

PSA 91.43

MR 68.1141

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.00175

PM7_Total_Energy_ev -3427.81111

PM7_Electronic_Energy_ev -23809.03769

PM7_Dipole_Debye 7.56203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.999

PM7_LUMO_Energy_ev -4.032

PM7_COSMO_Area_square_ang 283.05

PM7_COSMO_Volue_cubic_ang 313.1

PM7_Electron_Affinity_ev 4.032

PM7_Ionization_Energy_ev 13.999

PM7_Energy_Gap_ev 9.967

PM7_Global_Hardness_ev 4.9835

PM7_Global_Softness_ev 0.20066218521119694

PM7_Chemical_Potential_ev -9.0155

PM7_Electronigativity_ev 9.0155

PM7_Back_Donation_Energy_ev -1.245875

PM7_Electrophilicity_ev 8.154834980435437

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

SMILES C(=O)(CCC)OC1C[NH+]2CCC(C2C(C1O)O)O

Canonical_SMILES CCCC(=O)O[C@H]1C[N@H+]2CC[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/p+1/fC12H22NO5/h13H/q+1

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/p+1/t7-,8-,10+,11+,12+/m0/s1

AuxInfo 1/1/N:10,12,11,2,3,4,6,7,1,5,9,8,13,15,14,17,16,18/F:m/rA:40cCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:-1.6287,.5892,0;3.2858,-.5036,0;2.6938,.311,0;.868,.5079,0;1.736,-1.0071,0;2.6938,-1.3184,0;;.868,-1.5037,0;0,-1.0058,0;-3.7732,1.2226,0;-2.6132,.4137,0;-3.5977,.2381,0;1.736,0,0;-1.2885,1.5296,0;4.2093,-2.1935,0;1.5095,-2.2708,0;-.5955,-2.6514,0;-.9845,-.1756,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;3.1268,.561,0;.5459,.8903,0;1.1901,.8903,0;1.3035,-.7562,0;2.4904,-1.7752,0;-.1728,.4692,0;.5468,-1.8869,0;-.4925,-.9194,0;-3.281,1.3104,0;-4.2655,1.1348,0;-3.861,1.7148,0;-2.701,.9059,0;-2.5254,-.0786,0;-3.5099,-.2541,0;-4.0899,.1503,0;4.2093,-2.6935,0;1.3377,-2.7404,0;-1.0877,-2.7391,0;2.1405,-.2939,0;

Duplicates DB06580_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06580_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06580_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06580_p7.sdf

Formula	C₁₂H₂₂NO₅
MW	260.31
InChIKey	HTJGLYIJVSDQAE-OIFBIXSJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.17
logP	-0.979
PSA	91.43
MR	68.1141
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.00175
PM7_Total_Energy_ev	-3427.81111
PM7_Electronic_Energy_ev	-23809.03769
PM7_Dipole_Debye	7.56203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.999
PM7_LUMO_Energy_ev	-4.032
PM7_COSMO_Area_square_ang	283.05
PM7_COSMO_Volue_cubic_ang	313.1
PM7_Electron_Affinity_ev	4.032
PM7_Ionization_Energy_ev	13.999
PM7_Energy_Gap_ev	9.967
PM7_Global_Hardness_ev	4.9835
PM7_Global_Softness_ev	0.20066218521119694
PM7_Chemical_Potential_ev	-9.0155
PM7_Electronigativity_ev	9.0155
PM7_Back_Donation_Energy_ev	-1.245875
PM7_Electrophilicity_ev	8.154834980435437
OPENEYE_Name	[(1~{S},4~{R},6~{S},7~{S},8~{R},8~{a}~{R})-1,7,8-trihydroxy-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-6-yl] butanoate
SMILES	C(=O)(CCC)OC1C[NH+]2CCC(C2C(C1O)O)O
Canonical_SMILES	CCCC(=O)O[C@H]1C[N@H+]2CC[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/p+1/fC12H22NO5/h13H/q+1
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/p+1/t7-,8-,10+,11+,12+/m0/s1
AuxInfo	1/1/N:10,12,11,2,3,4,6,7,1,5,9,8,13,15,14,17,16,18/F:m/rA:40cCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:-1.6287,.5892,0;3.2858,-.5036,0;2.6938,.311,0;.868,.5079,0;1.736,-1.0071,0;2.6938,-1.3184,0;;.868,-1.5037,0;0,-1.0058,0;-3.7732,1.2226,0;-2.6132,.4137,0;-3.5977,.2381,0;1.736,0,0;-1.2885,1.5296,0;4.2093,-2.1935,0;1.5095,-2.2708,0;-.5955,-2.6514,0;-.9845,-.1756,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;3.1268,.561,0;.5459,.8903,0;1.1901,.8903,0;1.3035,-.7562,0;2.4904,-1.7752,0;-.1728,.4692,0;.5468,-1.8869,0;-.4925,-.9194,0;-3.281,1.3104,0;-4.2655,1.1348,0;-3.861,1.7148,0;-2.701,.9059,0;-2.5254,-.0786,0;-3.5099,-.2541,0;-4.0899,.1503,0;4.2093,-2.6935,0;1.3377,-2.7404,0;-1.0877,-2.7391,0;2.1405,-.2939,0;
Duplicates	DB06580_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06580_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06580_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06580_p7.sdf