CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02374 (2639)

Formula C₇H₁₀N₂O₃

MW 170.17

InChIKey QMHSBFMMOLGPGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.31

logP -1.3481

PSA 78.51

MR 39.4404

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.04463

PM7_Total_Energy_ev -2252.36487

PM7_Electronic_Energy_ev -12271.44379

PM7_Dipole_Debye 6.42009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev 0.654

PM7_COSMO_Area_square_ang 180.95

PM7_COSMO_Volue_cubic_ang 188.11

PM7_Electron_Affinity_ev -0.654

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 10.06

PM7_Global_Hardness_ev 5.03

PM7_Global_Softness_ev 0.1988071570576541

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -1.2575

PM7_Electrophilicity_ev 1.9035165009940358

OPENEYE_Name (6~{R},7~{S},8~{S})-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

SMILES c1cn2c(n1)C(C(C(C2)O)O)O

Canonical_SMILES O[C@@H]1Cn2ccnc2[C@@H]([C@H]1O)O

InChI 1/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2

InChI_3D 1S/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2/t4-,5+,6-/m1/s1

AuxInfo 1/0/N:1,2,4,6,7,5,3,8,9,11,12,10/rA:22cCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;;s3;s4;s5s6;s1d3;s2s3s4;s5;s6;s7;s1;s2;s4;s4;s5;s6;s7;s10;s11;s12;/rC:3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;2.6938,-1.3184,0;1.736,0,0;1.5095,-2.2708,0;-1.7228,-.3072,0;-.5955,-2.6514,0;3.7858,-.5036,0;2.8483,.7865,0;.5459,.8903,0;1.1901,.8903,0;.5468,-1.8869,0;-.1728,.4692,0;-.4925,-.9194,0;2.002,-2.1848,0;-2.045,.0752,0;-1.0877,-2.7391,0;

Duplicates DB02374

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02374.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02374.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02374.sdf

Formula	C₇H₁₀N₂O₃
MW	170.17
InChIKey	QMHSBFMMOLGPGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.31
logP	-1.3481
PSA	78.51
MR	39.4404
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.04463
PM7_Total_Energy_ev	-2252.36487
PM7_Electronic_Energy_ev	-12271.44379
PM7_Dipole_Debye	6.42009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	0.654
PM7_COSMO_Area_square_ang	180.95
PM7_COSMO_Volue_cubic_ang	188.11
PM7_Electron_Affinity_ev	-0.654
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	10.06
PM7_Global_Hardness_ev	5.03
PM7_Global_Softness_ev	0.1988071570576541
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-1.2575
PM7_Electrophilicity_ev	1.9035165009940358
OPENEYE_Name	(6~{R},7~{S},8~{S})-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILES	c1cn2c(n1)C(C(C(C2)O)O)O
Canonical_SMILES	O[C@@H]1Cn2ccnc2[C@@H]([C@H]1O)O
InChI	1/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2
InChI_3D	1S/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2/t4-,5+,6-/m1/s1
AuxInfo	1/0/N:1,2,4,6,7,5,3,8,9,11,12,10/rA:22cCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;;s3;s4;s5s6;s1d3;s2s3s4;s5;s6;s7;s1;s2;s4;s4;s5;s6;s7;s10;s11;s12;/rC:3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;2.6938,-1.3184,0;1.736,0,0;1.5095,-2.2708,0;-1.7228,-.3072,0;-.5955,-2.6514,0;3.7858,-.5036,0;2.8483,.7865,0;.5459,.8903,0;1.1901,.8903,0;.5468,-1.8869,0;-.1728,.4692,0;-.4925,-.9194,0;2.002,-2.1848,0;-2.045,.0752,0;-1.0877,-2.7391,0;
Duplicates	DB02374
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02374.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02374.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02374.sdf