CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02862_p0 (3134)

Formula C₁₄H₁₆N₂O₄

MW 276.29

InChIKey DLVNFMROYKHANV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP -0.1477

PSA 98.74

MR 70.8452

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.89819

PM7_Total_Energy_ev -3488.23836

PM7_Electronic_Energy_ev -24240.97561

PM7_Dipole_Debye 6.53317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev 0.11

PM7_COSMO_Area_square_ang 281.56

PM7_COSMO_Volue_cubic_ang 314.15

PM7_Electron_Affinity_ev -0.11

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -4.2415

PM7_Electronigativity_ev 4.2415

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 2.067140325175227

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

SMILES c1ccc(cc1)c2cn3c(n2)C(C(C(C3CO)O)O)O

Canonical_SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1cc(n2)c1ccccc1)O

InChI 1/C14H16N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,17-20H,7H2

InChI_3D 1S/C14H16N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,17-20H,7H2/t10-,11-,12+,13-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,14,7,8,13,12,11,10,9,15,16,20,19,18,17/E:(2,3)(4,5)/rA:36cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;;s9;s10;s11;s12;s13;s8d9;s6s9s13;s10;s11;s12;s14;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s14;s17;s18;s19;s20;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;2.6938,1.3168,0;4.2858,.5023,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;1.9955,2.8521,0;2.6938,-.3126,0;1.736,1.0058,0;1.5095,-1.265,0;-.5955,-1.6456,0;-1.7228,.6986,0;2.6398,3.6169,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;2.8483,1.7923,0;.5468,-.8811,0;-.4925,.0864,0;-.1728,1.475,0;.5459,1.8961,0;1.6131,3.1742,0;2.3779,2.53,0;2.002,-1.179,0;-1.0877,-1.7333,0;-2.045,1.081,0;2.4697,4.0871,0;

Duplicates DB02862_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02862_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02862_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02862_p0.sdf

Formula	C₁₄H₁₆N₂O₄
MW	276.29
InChIKey	DLVNFMROYKHANV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	-0.1477
PSA	98.74
MR	70.8452
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.89819
PM7_Total_Energy_ev	-3488.23836
PM7_Electronic_Energy_ev	-24240.97561
PM7_Dipole_Debye	6.53317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	0.11
PM7_COSMO_Area_square_ang	281.56
PM7_COSMO_Volue_cubic_ang	314.15
PM7_Electron_Affinity_ev	-0.11
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-4.2415
PM7_Electronigativity_ev	4.2415
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	2.067140325175227
OPENEYE_Name	(5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILES	c1ccc(cc1)c2cn3c(n2)C(C(C(C3CO)O)O)O
Canonical_SMILES	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1cc(n2)c1ccccc1)O
InChI	1/C14H16N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,17-20H,7H2
InChI_3D	1S/C14H16N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,17-20H,7H2/t10-,11-,12+,13-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,14,7,8,13,12,11,10,9,15,16,20,19,18,17/E:(2,3)(4,5)/rA:36cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;;s9;s10;s11;s12;s13;s8d9;s6s9s13;s10;s11;s12;s14;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s14;s17;s18;s19;s20;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;2.6938,1.3168,0;4.2858,.5023,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;1.9955,2.8521,0;2.6938,-.3126,0;1.736,1.0058,0;1.5095,-1.265,0;-.5955,-1.6456,0;-1.7228,.6986,0;2.6398,3.6169,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;2.8483,1.7923,0;.5468,-.8811,0;-.4925,.0864,0;-.1728,1.475,0;.5459,1.8961,0;1.6131,3.1742,0;2.3779,2.53,0;2.002,-1.179,0;-1.0877,-1.7333,0;-2.045,1.081,0;2.4697,4.0871,0;
Duplicates	DB02862_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02862_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02862_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02862_p0.sdf