CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02529_p7 (2803)

Formula C₁₃H₂₃N₃O₅

MW 301.34

InChIKey BULFTXGJKXVMER-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP -1.397

PSA 123.58

MR 75.4106

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.04944

PM7_Total_Energy_ev -3942.24724

PM7_Electronic_Energy_ev -30265.70342

PM7_Dipole_Debye 11.20329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.119

PM7_LUMO_Energy_ev -0.075

PM7_COSMO_Area_square_ang 305.85

PM7_COSMO_Volue_cubic_ang 360.79

PM7_Electron_Affinity_ev 0.075

PM7_Ionization_Energy_ev 8.119

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -4.097

PM7_Electronigativity_ev 4.097

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 2.0866992789656886

OPENEYE_Name (2~{R},4~{S},5~{R},6~{R})-5-acetamido-4-azaniumyl-6-(diethylcarbamoyl)tetrahydropyran-2-carboxylate

SMILES C(=O)(C1C(C(CC(O1)C(=O)[O-])[NH3+])NC(=O)C)N(CC)CC

Canonical_SMILES CCN(C(=O)[C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC

InChI 1/C13H23N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h8-11H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/f/h14-15H

InChI_3D 1S/C13H23N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h8-11H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/p+1/t8-,9+,10+,11+/m0/s1

AuxInfo 1/1/N:10,11,9,12,13,4,3,7,6,8,5,1,2,14,15,16,19,17,18,21,20/E:(1,2)(4,5)(19,20)/F:m/E:m/rA:44cCCCCCCCCCCCCCN+NNOOOOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s4;s5s7;s3;;;s10;s11;s7;s3s8;s1s12s13;d1;d2;d3;s5s6;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s14;/rC:1.4725,3.1448,0;-2.5903,1.1954,0;2.4945,-.0965,0;-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;.8675,.4975,0;3.4795,.0762,0;-1.1382,3.5738,0;1.5242,5.79,0;-.1528,3.7436,0;1.1784,4.8517,0;.642,-.7667,0;1.8525,.6702,0;.8327,3.9134,0;2.458,3.3146,0;-3.2346,1.9602,0;2.1516,-1.0358,0;0,2.0104,0;-2.9305,.2551,0;-1.0376,.0273,0;-1.36,.5838,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.321,-.3833,0;1.0376,.0273,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-1.0533,3.0811,0;-1.2231,4.0666,0;-1.631,3.4889,0;1.055,5.9629,0;1.9933,5.6172,0;1.697,6.2592,0;-.0679,3.2508,0;-.2376,4.2363,0;1.6476,4.6788,0;.7093,5.0246,0;.2587,-1.0877,0;.9631,-1.15,0;2.0239,1.1399,0;1.0254,-.4456,0;

Duplicates DB02529_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02529_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02529_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02529_p7.sdf

Formula	C₁₃H₂₃N₃O₅
MW	301.34
InChIKey	BULFTXGJKXVMER-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	-1.397
PSA	123.58
MR	75.4106
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.04944
PM7_Total_Energy_ev	-3942.24724
PM7_Electronic_Energy_ev	-30265.70342
PM7_Dipole_Debye	11.20329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.119
PM7_LUMO_Energy_ev	-0.075
PM7_COSMO_Area_square_ang	305.85
PM7_COSMO_Volue_cubic_ang	360.79
PM7_Electron_Affinity_ev	0.075
PM7_Ionization_Energy_ev	8.119
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-4.097
PM7_Electronigativity_ev	4.097
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	2.0866992789656886
OPENEYE_Name	(2~{R},4~{S},5~{R},6~{R})-5-acetamido-4-azaniumyl-6-(diethylcarbamoyl)tetrahydropyran-2-carboxylate
SMILES	C(=O)(C1C(C(CC(O1)C(=O)[O-])[NH3+])NC(=O)C)N(CC)CC
Canonical_SMILES	CCN(C(=O)[C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC
InChI	1/C13H23N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h8-11H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/f/h14-15H
InChI_3D	1S/C13H23N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h8-11H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/p+1/t8-,9+,10+,11+/m0/s1
AuxInfo	1/1/N:10,11,9,12,13,4,3,7,6,8,5,1,2,14,15,16,19,17,18,21,20/E:(1,2)(4,5)(19,20)/F:m/E:m/rA:44cCCCCCCCCCCCCCN+NNOOOOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s4;s5s7;s3;;;s10;s11;s7;s3s8;s1s12s13;d1;d2;d3;s5s6;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s14;/rC:1.4725,3.1448,0;-2.5903,1.1954,0;2.4945,-.0965,0;-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;.8675,.4975,0;3.4795,.0762,0;-1.1382,3.5738,0;1.5242,5.79,0;-.1528,3.7436,0;1.1784,4.8517,0;.642,-.7667,0;1.8525,.6702,0;.8327,3.9134,0;2.458,3.3146,0;-3.2346,1.9602,0;2.1516,-1.0358,0;0,2.0104,0;-2.9305,.2551,0;-1.0376,.0273,0;-1.36,.5838,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.321,-.3833,0;1.0376,.0273,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-1.0533,3.0811,0;-1.2231,4.0666,0;-1.631,3.4889,0;1.055,5.9629,0;1.9933,5.6172,0;1.697,6.2592,0;-.0679,3.2508,0;-.2376,4.2363,0;1.6476,4.6788,0;.7093,5.0246,0;.2587,-1.0877,0;.9631,-1.15,0;2.0239,1.1399,0;1.0254,-.4456,0;
Duplicates	DB02529_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02529_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02529_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02529_p7.sdf