CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04712_p0 (5039)

Formula C₁₅H₁₉N₃O₄

MW 305.33

InChIKey ADKWVGPRAQKVKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP -0.1296

PSA 110.77

MR 79.2019

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.78149

PM7_Total_Energy_ev -3837.67823

PM7_Electronic_Energy_ev -27620.49302

PM7_Dipole_Debye 9.14216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.671

PM7_LUMO_Energy_ev 0.442

PM7_COSMO_Area_square_ang 317.43

PM7_COSMO_Volue_cubic_ang 351.75

PM7_Electron_Affinity_ev -0.442

PM7_Ionization_Energy_ev 7.671

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -3.6145

PM7_Electronigativity_ev 3.6145

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 1.6103303648465426

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

SMILES c1ccc(cc1)NCc2cn3c(n2)C(C(C(C3CO)O)O)O

Canonical_SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1cc(n2)CNc1ccccc1)O

InChI 1/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2

InChI_3D 1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,14,6,15,7,8,13,12,11,10,9,18,16,17,22,21,20,19/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;s10;s11;s12;s8;s13;s8d9;s6s9s13;s7s14;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s14;s15;s15;s18;s19;s20;s21;s22;/rC:6.7912,-2.1047,0;5.7911,-2.1076,0;7.2936,-1.2401,0;5.2885,-1.2371,0;6.791,-.3696,0;2.6938,1.3168,0;5.7859,-.3637,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;4.2858,.5023,0;1.9955,2.8521,0;2.6938,-.3126,0;1.736,1.0058,0;5.2858,.5023,0;1.5095,-1.265,0;-.5955,-1.6456,0;-1.7228,.6986,0;2.6398,3.6169,0;7.0412,-2.5377,0;5.5418,-2.541,0;7.7936,-1.2407,0;4.7885,-1.2386,0;7.0422,.0627,0;2.8483,1.7923,0;.5468,-.8811,0;-.4925,.0864,0;-.1728,1.475,0;.5459,1.8961,0;4.2858,1.0023,0;4.2858,.0023,0;1.6131,3.1742,0;2.3779,2.53,0;5.5358,.9353,0;2.002,-1.179,0;-1.0877,-1.7333,0;-2.045,1.081,0;2.4697,4.0871,0;

Duplicates DB04712_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04712_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04712_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04712_p0.sdf

Formula	C₁₅H₁₉N₃O₄
MW	305.33
InChIKey	ADKWVGPRAQKVKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	-0.1296
PSA	110.77
MR	79.2019
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.78149
PM7_Total_Energy_ev	-3837.67823
PM7_Electronic_Energy_ev	-27620.49302
PM7_Dipole_Debye	9.14216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.671
PM7_LUMO_Energy_ev	0.442
PM7_COSMO_Area_square_ang	317.43
PM7_COSMO_Volue_cubic_ang	351.75
PM7_Electron_Affinity_ev	-0.442
PM7_Ionization_Energy_ev	7.671
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-3.6145
PM7_Electronigativity_ev	3.6145
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	1.6103303648465426
OPENEYE_Name	(5~{R},6~{R},7~{S},8~{S})-2-(anilinomethyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
SMILES	c1ccc(cc1)NCc2cn3c(n2)C(C(C(C3CO)O)O)O
Canonical_SMILES	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1cc(n2)CNc1ccccc1)O
InChI	1/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2
InChI_3D	1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,14,6,15,7,8,13,12,11,10,9,18,16,17,22,21,20,19/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;s10;s11;s12;s8;s13;s8d9;s6s9s13;s7s14;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s14;s15;s15;s18;s19;s20;s21;s22;/rC:6.7912,-2.1047,0;5.7911,-2.1076,0;7.2936,-1.2401,0;5.2885,-1.2371,0;6.791,-.3696,0;2.6938,1.3168,0;5.7859,-.3637,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;4.2858,.5023,0;1.9955,2.8521,0;2.6938,-.3126,0;1.736,1.0058,0;5.2858,.5023,0;1.5095,-1.265,0;-.5955,-1.6456,0;-1.7228,.6986,0;2.6398,3.6169,0;7.0412,-2.5377,0;5.5418,-2.541,0;7.7936,-1.2407,0;4.7885,-1.2386,0;7.0422,.0627,0;2.8483,1.7923,0;.5468,-.8811,0;-.4925,.0864,0;-.1728,1.475,0;.5459,1.8961,0;4.2858,1.0023,0;4.2858,.0023,0;1.6131,3.1742,0;2.3779,2.53,0;5.5358,.9353,0;2.002,-1.179,0;-1.0877,-1.7333,0;-2.045,1.081,0;2.4697,4.0871,0;
Duplicates	DB04712_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04712_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04712_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04712_p0.sdf