CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186102 (2527932)

Formula C₁₀H₁₄N₄O₇

MW 302.24

InChIKey WXGIRRNZGGOUDX-NJMUNXOFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.61

logP -2.836

PSA 177.89

MR 62.6081

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.24393

PM7_Total_Energy_ev -4227.94285

PM7_Electronic_Energy_ev -28082.40902

PM7_Dipole_Debye 3.33812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.2

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 288.39

PM7_COSMO_Volue_cubic_ang 320.06

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 10.2

PM7_Energy_Gap_ev 9.364

PM7_Global_Hardness_ev 4.682

PM7_Global_Softness_ev 0.21358393848782573

PM7_Chemical_Potential_ev -5.518

PM7_Electronigativity_ev 5.518

PM7_Back_Donation_Energy_ev -1.1705

PM7_Electrophilicity_ev 3.251636480136694

OPENEYE_Name 2-[[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2~{H}-triazole-4-carbonyl]amino]acetic acid

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

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]nc1C(=O)NCC(=O)O

InChI 1/C10H14N4O7/c15-2-3-7(18)8(19)9(21-3)5-6(13-14-12-5)10(20)11-1-4(16)17/h3,7-9,15,18-19H,1-2H2,(H,11,20)(H,16,17)(H,12,13,14)/f/h11,14,16H

InChI_3D 1S/C10H14N4O7/c15-2-3-7(18)8(19)9(21-3)5-6(13-14-12-5)10(20)11-1-4(16)17/h3,7-9,15,18-19H,1-2H2,(H,11,20)(H,16,17)(H,12,13,14)/t3-,7-,8-,9+/m1/s1

AuxInfo 1/1/N:9,10,8,4,2,1,7,6,5,3,14,12,11,13,21,16,18,20,19,15,17/E:(16,17)/F:9,10,8,4,2,1,7,6,5,3,14,12,11,13,21,18,16,20,19,15,17/rA:35cCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;;s2;s5;s6;s7;s4;s8;d1;d2;s11s12;s3s9;d3;d4;s5s8;s4;s6;s7;s10;s5;s6;s7;s8;s9;s9;s10;s10;s13;s14;s18;s19;s20;s21;/rC:;-.3065,.9518,0;-.5888,-.8082,0;-1.361,-3.3388,0;-1.9711,1.4919,0;-1.5629,2.4047,0;-2.3078,3.0741,0;-3.1759,2.5745,0;-.7722,-2.5306,0;-4.8403,2.0338,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-2.3554,-3.233,0;-2.9664,1.592,0;-.9555,-4.2529,0;-.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;-1.1763,-2.2361,0;-.368,-2.825,0;-4.6858,1.5583,0;-4.9948,2.5094,0;1.789,1.1056,0;.3139,-1.7752,0;-1.2499,-4.657,0;-.0372,3.7684,0;-3.132,4.9471,0;-5.8953,1.2358,0;

Duplicates CHEMBL5186102

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186102.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186102.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186102.sdf

Formula	C₁₀H₁₄N₄O₇
MW	302.24
InChIKey	WXGIRRNZGGOUDX-NJMUNXOFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.61
logP	-2.836
PSA	177.89
MR	62.6081
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.24393
PM7_Total_Energy_ev	-4227.94285
PM7_Electronic_Energy_ev	-28082.40902
PM7_Dipole_Debye	3.33812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.2
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	288.39
PM7_COSMO_Volue_cubic_ang	320.06
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	10.2
PM7_Energy_Gap_ev	9.364
PM7_Global_Hardness_ev	4.682
PM7_Global_Softness_ev	0.21358393848782573
PM7_Chemical_Potential_ev	-5.518
PM7_Electronigativity_ev	5.518
PM7_Back_Donation_Energy_ev	-1.1705
PM7_Electrophilicity_ev	3.251636480136694
OPENEYE_Name	2-[[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2~{H}-triazole-4-carbonyl]amino]acetic acid
SMILES	c1(c(n[nH]n1)C2C(C(C(O2)CO)O)O)C(=O)NCC(=O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]nc1C(=O)NCC(=O)O
InChI	1/C10H14N4O7/c15-2-3-7(18)8(19)9(21-3)5-6(13-14-12-5)10(20)11-1-4(16)17/h3,7-9,15,18-19H,1-2H2,(H,11,20)(H,16,17)(H,12,13,14)/f/h11,14,16H
InChI_3D	1S/C10H14N4O7/c15-2-3-7(18)8(19)9(21-3)5-6(13-14-12-5)10(20)11-1-4(16)17/h3,7-9,15,18-19H,1-2H2,(H,11,20)(H,16,17)(H,12,13,14)/t3-,7-,8-,9+/m1/s1
AuxInfo	1/1/N:9,10,8,4,2,1,7,6,5,3,14,12,11,13,21,16,18,20,19,15,17/E:(16,17)/F:9,10,8,4,2,1,7,6,5,3,14,12,11,13,21,18,16,20,19,15,17/rA:35cCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;;s2;s5;s6;s7;s4;s8;d1;d2;s11s12;s3s9;d3;d4;s5s8;s4;s6;s7;s10;s5;s6;s7;s8;s9;s9;s10;s10;s13;s14;s18;s19;s20;s21;/rC:;-.3065,.9518,0;-.5888,-.8082,0;-1.361,-3.3388,0;-1.9711,1.4919,0;-1.5629,2.4047,0;-2.3078,3.0741,0;-3.1759,2.5745,0;-.7722,-2.5306,0;-4.8403,2.0338,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-2.3554,-3.233,0;-2.9664,1.592,0;-.9555,-4.2529,0;-.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;-1.1763,-2.2361,0;-.368,-2.825,0;-4.6858,1.5583,0;-4.9948,2.5094,0;1.789,1.1056,0;.3139,-1.7752,0;-1.2499,-4.657,0;-.0372,3.7684,0;-3.132,4.9471,0;-5.8953,1.2358,0;
Duplicates	CHEMBL5186102
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186102.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186102.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186102.sdf