CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13412_p0 (11158)

Formula C₁₆H₂₄N₂O₆

MW 340.38

InChIKey KTOAWCPDBUCJED-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP 0.5161

PSA 109.19

MR 86.2418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.35488

PM7_Total_Energy_ev -4433.62929

PM7_Electronic_Energy_ev -31087.17199

PM7_Dipole_Debye 3.1083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 383.29

PM7_COSMO_Volue_cubic_ang 410.07

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.709163791065942

OPENEYE_Name ~{O}1-[2-(dimethylamino)ethyl] ~{O}4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyl] butanedioate

SMILES c1c(c(c(c(n1)C)O)CO)COC(=O)CCC(=O)OCCN(C)C

Canonical_SMILES OCc1c(COC(=O)CCC(=O)OCCN(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

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

AuxInfo 1/0/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)/rA:48nCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.4648,-.0063,0;-6.0607,-1.51,0;1.735,2.0001,0;-10.3901,-2.0163,0;-9.5219,-3.5151,0;-1.7328,-.0038,0;0,-1,0;-4.3301,-.5075,0;-5.1954,-1.0088,0;-8.6581,-2.0138,0;-7.7928,-1.5126,0;0,2.0104,0;-9.5234,-2.5151,0;-3.4663,.9937,0;-6.0593,-2.51,0;1.7328,-.0038,0;0,-2,0;-2.5981,-.505,0;-6.9275,-1.0113,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-10.1408,-1.5829,0;-10.6395,-2.4497,0;-10.8235,-1.767,0;-10.0219,-3.5158,0;-9.0219,-3.5143,0;-9.5212,-4.0151,0;-1.4822,-.4364,0;-1.9834,.4289,0;.5,-1,0;-.5,-1,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.9448,-1.4414,0;-5.4461,-.5761,0;-8.9087,-1.5812,0;-8.4075,-2.4465,0;-7.5422,-1.9452,0;-8.0434,-1.0799,0;2.1662,.2456,0;.433,-2.25,0;

Duplicates DB13412_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13412_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13412_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13412_p0.sdf

Formula	C₁₆H₂₄N₂O₆
MW	340.38
InChIKey	KTOAWCPDBUCJED-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	0.5161
PSA	109.19
MR	86.2418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.35488
PM7_Total_Energy_ev	-4433.62929
PM7_Electronic_Energy_ev	-31087.17199
PM7_Dipole_Debye	3.1083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	383.29
PM7_COSMO_Volue_cubic_ang	410.07
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.709163791065942
OPENEYE_Name	~{O}1-[2-(dimethylamino)ethyl] ~{O}4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyl] butanedioate
SMILES	c1c(c(c(c(n1)C)O)CO)COC(=O)CCC(=O)OCCN(C)C
Canonical_SMILES	OCc1c(COC(=O)CCC(=O)OCCN(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
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
AuxInfo	1/0/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)/rA:48nCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.4648,-.0063,0;-6.0607,-1.51,0;1.735,2.0001,0;-10.3901,-2.0163,0;-9.5219,-3.5151,0;-1.7328,-.0038,0;0,-1,0;-4.3301,-.5075,0;-5.1954,-1.0088,0;-8.6581,-2.0138,0;-7.7928,-1.5126,0;0,2.0104,0;-9.5234,-2.5151,0;-3.4663,.9937,0;-6.0593,-2.51,0;1.7328,-.0038,0;0,-2,0;-2.5981,-.505,0;-6.9275,-1.0113,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-10.1408,-1.5829,0;-10.6395,-2.4497,0;-10.8235,-1.767,0;-10.0219,-3.5158,0;-9.0219,-3.5143,0;-9.5212,-4.0151,0;-1.4822,-.4364,0;-1.9834,.4289,0;.5,-1,0;-.5,-1,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.9448,-1.4414,0;-5.4461,-.5761,0;-8.9087,-1.5812,0;-8.4075,-2.4465,0;-7.5422,-1.9452,0;-8.0434,-1.0799,0;2.1662,.2456,0;.433,-2.25,0;
Duplicates	DB13412_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13412_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13412_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13412_p0.sdf