CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199176 (2542129)

Formula C₁₁H₁₈N₄O₅

MW 286.29

InChIKey BURWQUASAJHKTB-NLVQTBMLNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.55

logP -1.5106

PSA 140.59

MR 65.6433

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.98176

PM7_Total_Energy_ev -3814.07916

PM7_Electronic_Energy_ev -26374.41579

PM7_Dipole_Debye 2.57536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.651

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 292.89

PM7_COSMO_Volue_cubic_ang 326.75

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 9.651

PM7_Energy_Gap_ev 9.071

PM7_Global_Hardness_ev 4.5355

PM7_Global_Softness_ev 0.22048285745783266

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -1.133875

PM7_Electrophilicity_ev 2.8848352166244076

OPENEYE_Name 5-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-~{N}-propyl-2~{H}-triazole-4-carboxamide

SMILES c1(c(n[nH]n1)C2C(C(C(O2)CO)O)O)C(=O)NCCC

Canonical_SMILES CCCNC(=O)c1n[nH]nc1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO

InChI 1/C11H18N4O5/c1-2-3-12-11(19)7-6(13-15-14-7)10-9(18)8(17)5(4-16)20-10/h5,8-10,16-18H,2-4H2,1H3,(H,12,19)(H,13,14,15)/f/h12,15H

InChI_3D 1S/C11H18N4O5/c1-2-3-12-11(19)7-6(13-15-14-7)10-9(18)8(17)5(4-16)20-10/h5,8-10,16-18H,2-4H2,1H3,(H,12,19)(H,13,14,15)/t5-,8-,9-,10+/m1/s1

AuxInfo 1/1/N:8,10,11,9,7,2,1,6,5,4,3,15,13,12,14,20,19,18,16,17/F:m/rA:38cCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s5;s6;;s7;s8;s10;d1;d2;s12s13;s3s11;d3;s4s7;s5;s6;s9;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s19;s20;/rC:;-.3065,.9518,0;-.5888,-.8082,0;-1.9711,1.4919,0;-1.5629,2.4047,0;-2.3078,3.0741,0;-3.1759,2.5745,0;-3.3498,-3.1271,0;-4.8403,2.0338,0;-2.7609,-2.3189,0;-2.1721,-1.5107,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-.1833,-1.7223,0;-2.9664,1.592,0;-.5345,3.8206,0;-3.3356,4.4905,0;-5.7914,1.7249,0;-2.0738,1.0026,0;-1.1301,2.1544,0;-1.9363,3.4087,0;-3.3789,3.0315,0;-3.7539,-2.8327,0;-2.9456,-3.4216,0;-3.6442,-3.5313,0;-4.6858,1.5583,0;-4.9948,2.5094,0;-2.3568,-2.6133,0;-3.165,-2.0245,0;-1.768,-1.8051,0;-2.5762,-1.2162,0;1.789,1.1056,0;-1.786,-.2454,0;-.0372,3.7684,0;-3.132,4.9471,0;-5.8953,1.2358,0;

Duplicates CHEMBL5199176

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199176.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199176.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199176.sdf

Formula	C₁₁H₁₈N₄O₅
MW	286.29
InChIKey	BURWQUASAJHKTB-NLVQTBMLNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.55
logP	-1.5106
PSA	140.59
MR	65.6433
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.98176
PM7_Total_Energy_ev	-3814.07916
PM7_Electronic_Energy_ev	-26374.41579
PM7_Dipole_Debye	2.57536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.651
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	292.89
PM7_COSMO_Volue_cubic_ang	326.75
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	9.651
PM7_Energy_Gap_ev	9.071
PM7_Global_Hardness_ev	4.5355
PM7_Global_Softness_ev	0.22048285745783266
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-1.133875
PM7_Electrophilicity_ev	2.8848352166244076
OPENEYE_Name	5-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-~{N}-propyl-2~{H}-triazole-4-carboxamide
SMILES	c1(c(n[nH]n1)C2C(C(C(O2)CO)O)O)C(=O)NCCC
Canonical_SMILES	CCCNC(=O)c1n[nH]nc1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI	1/C11H18N4O5/c1-2-3-12-11(19)7-6(13-15-14-7)10-9(18)8(17)5(4-16)20-10/h5,8-10,16-18H,2-4H2,1H3,(H,12,19)(H,13,14,15)/f/h12,15H
InChI_3D	1S/C11H18N4O5/c1-2-3-12-11(19)7-6(13-15-14-7)10-9(18)8(17)5(4-16)20-10/h5,8-10,16-18H,2-4H2,1H3,(H,12,19)(H,13,14,15)/t5-,8-,9-,10+/m1/s1
AuxInfo	1/1/N:8,10,11,9,7,2,1,6,5,4,3,15,13,12,14,20,19,18,16,17/F:m/rA:38cCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s5;s6;;s7;s8;s10;d1;d2;s12s13;s3s11;d3;s4s7;s5;s6;s9;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s19;s20;/rC:;-.3065,.9518,0;-.5888,-.8082,0;-1.9711,1.4919,0;-1.5629,2.4047,0;-2.3078,3.0741,0;-3.1759,2.5745,0;-3.3498,-3.1271,0;-4.8403,2.0338,0;-2.7609,-2.3189,0;-2.1721,-1.5107,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-.1833,-1.7223,0;-2.9664,1.592,0;-.5345,3.8206,0;-3.3356,4.4905,0;-5.7914,1.7249,0;-2.0738,1.0026,0;-1.1301,2.1544,0;-1.9363,3.4087,0;-3.3789,3.0315,0;-3.7539,-2.8327,0;-2.9456,-3.4216,0;-3.6442,-3.5313,0;-4.6858,1.5583,0;-4.9948,2.5094,0;-2.3568,-2.6133,0;-3.165,-2.0245,0;-1.768,-1.8051,0;-2.5762,-1.2162,0;1.789,1.1056,0;-1.786,-.2454,0;-.0372,3.7684,0;-3.132,4.9471,0;-5.8953,1.2358,0;
Duplicates	CHEMBL5199176
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199176.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199176.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199176.sdf