CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02474 (2746)

Formula C₁₄H₂₆N₂O₈

MW 350.37

InChIKey YTYAKGJMNHDUDF-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.8

logP -1.3993

PSA 157.58

MR 80.5076

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.35925

PM7_Total_Energy_ev -4806.46346

PM7_Electronic_Energy_ev -37961.51669

PM7_Dipole_Debye 5.52888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev 0.741

PM7_COSMO_Area_square_ang 340.27

PM7_COSMO_Volue_cubic_ang 420.69

PM7_Electron_Affinity_ev -0.741

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 10.429

PM7_Global_Hardness_ev 5.2145

PM7_Global_Softness_ev 0.19177294083804775

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.303625

PM7_Electrophilicity_ev 1.918899439064148

OPENEYE_Name methyl ~{N}-[6-oxo-6-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]hexyl]carbamate

SMILES C(=O)(CCCCCNC(=O)OC)NC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](NC(=O)CCCCCNC(=O)OC)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/f/h15-16H

InChI_3D 1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1

AuxInfo 1/1/N:8,12,11,13,9,14,10,6,1,4,3,5,7,2,16,15,23,17,21,20,22,18,24,19/F:m/rA:50cCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s1;s6;s9;s11;s12;s13;s1s7;s2s14;d1;d2;s6s7;s3;s4;s5;s10;s2s8;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s21;s22;s23;/rC:.5734,3.2096,0;2.008,9.6082,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7139,11.3151,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2649,5.0863,0;1.6106,6.0246,0;1.9563,6.963,0;2.302,7.9013,0;1.2132,2.441,0;2.6477,8.8396,0;-.412,3.0398,0;1.0225,9.4384,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;2.3537,10.5466,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.0982,11.635,0;1.3296,10.9952,0;1.394,11.6994,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.734,4.9134,0;.7957,5.2591,0;2.0798,5.8518,0;1.1414,6.1975,0;2.4255,6.7901,0;1.4871,7.1358,0;2.7712,7.7285,0;1.8328,8.0742,0;1.706,2.5259,0;3.1405,8.9245,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates DB02474

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02474.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02474.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02474.sdf

Formula	C₁₄H₂₆N₂O₈
MW	350.37
InChIKey	YTYAKGJMNHDUDF-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.8
logP	-1.3993
PSA	157.58
MR	80.5076
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.35925
PM7_Total_Energy_ev	-4806.46346
PM7_Electronic_Energy_ev	-37961.51669
PM7_Dipole_Debye	5.52888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	0.741
PM7_COSMO_Area_square_ang	340.27
PM7_COSMO_Volue_cubic_ang	420.69
PM7_Electron_Affinity_ev	-0.741
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	10.429
PM7_Global_Hardness_ev	5.2145
PM7_Global_Softness_ev	0.19177294083804775
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.303625
PM7_Electrophilicity_ev	1.918899439064148
OPENEYE_Name	methyl ~{N}-[6-oxo-6-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]hexyl]carbamate
SMILES	C(=O)(CCCCCNC(=O)OC)NC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](NC(=O)CCCCCNC(=O)OC)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/f/h15-16H
InChI_3D	1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1
AuxInfo	1/1/N:8,12,11,13,9,14,10,6,1,4,3,5,7,2,16,15,23,17,21,20,22,18,24,19/F:m/rA:50cCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s1;s6;s9;s11;s12;s13;s1s7;s2s14;d1;d2;s6s7;s3;s4;s5;s10;s2s8;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s20;s21;s22;s23;/rC:.5734,3.2096,0;2.008,9.6082,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7139,11.3151,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2649,5.0863,0;1.6106,6.0246,0;1.9563,6.963,0;2.302,7.9013,0;1.2132,2.441,0;2.6477,8.8396,0;-.412,3.0398,0;1.0225,9.4384,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;2.3537,10.5466,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.0982,11.635,0;1.3296,10.9952,0;1.394,11.6994,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.734,4.9134,0;.7957,5.2591,0;2.0798,5.8518,0;1.1414,6.1975,0;2.4255,6.7901,0;1.4871,7.1358,0;2.7712,7.7285,0;1.8328,8.0742,0;1.706,2.5259,0;3.1405,8.9245,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	DB02474
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02474.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02474.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02474.sdf