CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02294 (2558)

Formula C₆H₁₀N₄O₄

MW 202.17

InChIKey UCJXQRFJERKPOZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.73

logP -3.0247

PSA 124.52

MR 40.9992

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.35172

PM7_Total_Energy_ev -2796.07452

PM7_Electronic_Energy_ev -15951.91526

PM7_Dipole_Debye 5.05858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.141

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 198.03

PM7_COSMO_Volue_cubic_ang 212.1

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 11.141

PM7_Energy_Gap_ev 10.372

PM7_Global_Hardness_ev 5.186

PM7_Global_Softness_ev 0.19282684149633628

PM7_Chemical_Potential_ev -5.955

PM7_Electronigativity_ev 5.955

PM7_Back_Donation_Energy_ev -1.2965

PM7_Electrophilicity_ev 3.4190151369070576

OPENEYE_Name (5~{R},6~{S},7~{S},8~{S})-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol

SMILES c12nnnn1C(C(C(C2O)O)O)CO

Canonical_SMILES OC[C@@H]1[C@H](O)[C@H](O)[C@H](c2n1nnn2)O

InChI 1/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2

InChI_3D 1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3+,4+,5-/m1/s1

AuxInfo 1/0/N:6,5,4,3,2,1,7,8,9,10,14,13,12,11/rA:24cCCCCCCNNNNOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s7;d8;s1s5s9;s2;s3;s4;s6;s2;s3;s4;s5;s6;s6;s11;s12;s13;s14;/rC:1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;1.9906,-2.8462,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;-.2595,1.8463,0;-1.7228,-.3072,0;-.5955,-2.6514,0;2.6321,-3.6133,0;1.1901,.8903,0;-.1728,.4692,0;-.4925,-.9194,0;.5468,-1.8869,0;2.3742,-2.5254,0;1.6071,-3.1669,0;-.0894,2.3165,0;-2.045,.0752,0;-1.0877,-2.7391,0;3.1247,-3.5273,0;

Duplicates DB02294;DB02471

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02294.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02294.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02294.sdf

Formula	C₆H₁₀N₄O₄
MW	202.17
InChIKey	UCJXQRFJERKPOZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.73
logP	-3.0247
PSA	124.52
MR	40.9992
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.35172
PM7_Total_Energy_ev	-2796.07452
PM7_Electronic_Energy_ev	-15951.91526
PM7_Dipole_Debye	5.05858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.141
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	198.03
PM7_COSMO_Volue_cubic_ang	212.1
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	11.141
PM7_Energy_Gap_ev	10.372
PM7_Global_Hardness_ev	5.186
PM7_Global_Softness_ev	0.19282684149633628
PM7_Chemical_Potential_ev	-5.955
PM7_Electronigativity_ev	5.955
PM7_Back_Donation_Energy_ev	-1.2965
PM7_Electrophilicity_ev	3.4190151369070576
OPENEYE_Name	(5~{R},6~{S},7~{S},8~{S})-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol
SMILES	c12nnnn1C(C(C(C2O)O)O)CO
Canonical_SMILES	OC[C@@H]1[C@H](O)[C@H](O)[C@H](c2n1nnn2)O
InChI	1/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2
InChI_3D	1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3+,4+,5-/m1/s1
AuxInfo	1/0/N:6,5,4,3,2,1,7,8,9,10,14,13,12,11/rA:24cCCCCCCNNNNOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s7;d8;s1s5s9;s2;s3;s4;s6;s2;s3;s4;s5;s6;s6;s11;s12;s13;s14;/rC:1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;1.9906,-2.8462,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;-.2595,1.8463,0;-1.7228,-.3072,0;-.5955,-2.6514,0;2.6321,-3.6133,0;1.1901,.8903,0;-.1728,.4692,0;-.4925,-.9194,0;.5468,-1.8869,0;2.3742,-2.5254,0;1.6071,-3.1669,0;-.0894,2.3165,0;-2.045,.0752,0;-1.0877,-2.7391,0;3.1247,-3.5273,0;
Duplicates	DB02294;DB02471
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02294.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02294.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02294.sdf