CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13412_p7 (11159)

Formula C₁₆H₂₅N₂O₆

MW 341.38

InChIKey KTOAWCPDBUCJED-ZNRBQYHLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP -0.901

PSA 110.39

MR 87.4995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.03107

PM7_Total_Energy_ev -4440.4349

PM7_Electronic_Energy_ev -31442.93267

PM7_Dipole_Debye 36.4795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.779

PM7_LUMO_Energy_ev -4.48

PM7_COSMO_Area_square_ang 385.2

PM7_COSMO_Volue_cubic_ang 415.8

PM7_Electron_Affinity_ev 4.48

PM7_Ionization_Energy_ev 10.779

PM7_Energy_Gap_ev 6.299

PM7_Global_Hardness_ev 3.1495

PM7_Global_Softness_ev 0.3175107159866645

PM7_Chemical_Potential_ev -7.6295

PM7_Electronigativity_ev 7.6295

PM7_Back_Donation_Energy_ev -0.787375

PM7_Electrophilicity_ev 9.241033537069375

OPENEYE_Name 2-[4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methoxy]-4-oxo-butanoyl]oxyethyl-dimethyl-ammonium

SMILES c1c(c(c(c(n1)C)O)CO)COC(=O)CCC(=O)OCC[NH+](C)C

Canonical_SMILES OCc1c(COC(=O)CCC(=O)OCC[NH+](C)C)cnc(c1O)C

InChI 1/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3/p+1/fC16H25N2O6/h18H/q+1

InChI_3D 1S/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3/p+1

AuxInfo 1/1/N:8,9,10,14,13,15,16,1,12,11,5,2,3,7,6,4,17,18,22,20,19,21,24,23/E:(2,3)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s5;;;s2;s3;s6;s7s13;;s15;s1d5;s9s10s15;d6;d7;s4;s12;s6s11;s7s16;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s22;s18;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.4648,-.0063,0;-3.4692,2.9937,0;1.735,2.0001,0;-5.3403,6.491,0;-4.3418,7.4925,0;-1.7328,-.0038,0;0,-1,0;-3.4663,.9937,0;-3.4678,1.9937,0;-4.3389,5.4925,0;-4.3374,4.4925,0;0,2.0104,0;-4.3403,6.4925,0;-4.3301,-.5075,0;-2.6039,3.495,0;1.7328,-.0038,0;0,-2,0;-2.5981,-.505,0;-4.336,3.4925,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-5.3396,5.991,0;-5.341,6.991,0;-5.8403,6.4903,0;-4.8418,7.4917,0;-3.8418,7.4932,0;-4.3425,7.9925,0;-1.9834,.4289,0;-1.4822,-.4364,0;.5,-1,0;-.5,-1,0;-3.9663,.993,0;-2.9663,.9945,0;-2.9678,1.9945,0;-3.9678,1.993,0;-4.8389,5.4917,0;-3.8389,5.4932,0;-3.8374,4.4932,0;-4.8374,4.4917,0;2.1662,.2456,0;.433,-2.25,0;-3.8403,6.4932,0;

Duplicates DB13412_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13412_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13412_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13412_p7.sdf

Formula	C₁₆H₂₅N₂O₆
MW	341.38
InChIKey	KTOAWCPDBUCJED-ZNRBQYHLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	-0.901
PSA	110.39
MR	87.4995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.03107
PM7_Total_Energy_ev	-4440.4349
PM7_Electronic_Energy_ev	-31442.93267
PM7_Dipole_Debye	36.4795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.779
PM7_LUMO_Energy_ev	-4.48
PM7_COSMO_Area_square_ang	385.2
PM7_COSMO_Volue_cubic_ang	415.8
PM7_Electron_Affinity_ev	4.48
PM7_Ionization_Energy_ev	10.779
PM7_Energy_Gap_ev	6.299
PM7_Global_Hardness_ev	3.1495
PM7_Global_Softness_ev	0.3175107159866645
PM7_Chemical_Potential_ev	-7.6295
PM7_Electronigativity_ev	7.6295
PM7_Back_Donation_Energy_ev	-0.787375
PM7_Electrophilicity_ev	9.241033537069375
OPENEYE_Name	2-[4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methoxy]-4-oxo-butanoyl]oxyethyl-dimethyl-ammonium
SMILES	c1c(c(c(c(n1)C)O)CO)COC(=O)CCC(=O)OCC[NH+](C)C
Canonical_SMILES	OCc1c(COC(=O)CCC(=O)OCC[NH+](C)C)cnc(c1O)C
InChI	1/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3/p+1/fC16H25N2O6/h18H/q+1
InChI_3D	1S/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3/p+1
AuxInfo	1/1/N:8,9,10,14,13,15,16,1,12,11,5,2,3,7,6,4,17,18,22,20,19,21,24,23/E:(2,3)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s5;;;s2;s3;s6;s7s13;;s15;s1d5;s9s10s15;d6;d7;s4;s12;s6s11;s7s16;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s22;s18;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.4648,-.0063,0;-3.4692,2.9937,0;1.735,2.0001,0;-5.3403,6.491,0;-4.3418,7.4925,0;-1.7328,-.0038,0;0,-1,0;-3.4663,.9937,0;-3.4678,1.9937,0;-4.3389,5.4925,0;-4.3374,4.4925,0;0,2.0104,0;-4.3403,6.4925,0;-4.3301,-.5075,0;-2.6039,3.495,0;1.7328,-.0038,0;0,-2,0;-2.5981,-.505,0;-4.336,3.4925,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-5.3396,5.991,0;-5.341,6.991,0;-5.8403,6.4903,0;-4.8418,7.4917,0;-3.8418,7.4932,0;-4.3425,7.9925,0;-1.9834,.4289,0;-1.4822,-.4364,0;.5,-1,0;-.5,-1,0;-3.9663,.993,0;-2.9663,.9945,0;-2.9678,1.9945,0;-3.9678,1.993,0;-4.8389,5.4917,0;-3.8389,5.4932,0;-3.8374,4.4932,0;-4.8374,4.4917,0;2.1662,.2456,0;.433,-2.25,0;-3.8403,6.4932,0;
Duplicates	DB13412_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13412_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13412_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13412_p7.sdf