CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06504 (5887)

Formula C₁₂H₁₀N₄O₂

MW 242.24

InChIKey ITPFSYAYHHPKRT-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 1.6856

PSA 76.83

MR 63.0957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.46732

PM7_Total_Energy_ev -2941.25739

PM7_Electronic_Energy_ev -18288.44906

PM7_Dipole_Debye 3.39381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.258

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 250.04

PM7_COSMO_Volue_cubic_ang 262.57

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 9.258

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -5.216

PM7_Electronigativity_ev 5.216

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 3.3654943097476497

OPENEYE_Name 4-isoxazol-3-yl-12-oxa-3,5,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1,3,6,8-tetraene

SMILES c1conc1c2nc3c4c(ncc3[nH]2)CCOC4

Canonical_SMILES O1CCc2c(C1)c1nc([nH]c1cn2)c1nocc1

InChI 1/C12H10N4O2/c1-3-17-6-7-8(1)13-5-10-11(7)15-12(14-10)9-2-4-18-16-9/h2,4-5H,1,3,6H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H10N4O2/c1-3-17-6-7-8(1)13-5-10-11(7)15-12(14-10)9-2-4-18-16-9/h2,4-5H,1,3,6H2,(H,14,15)

AuxInfo 1/1/N:11,1,12,3,2,10,4,8,7,6,5,9,13,16,14,15,18,17/F:m/rA:28nCCCCCCCCCCCCNNNNOOHHHHHHHHHH/rB:;d1;;d4;d2s5;s1;s4;s7;s4;s8;s11;s2d8;s5d9;d7;s6s9;s3s15;s10s12;s1;s2;s3;s10;s10;s11;s11;s12;s12;s16;/rC:3.9143,4.38,0;3.4748,.0022,0;4.6604,5.0457,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4726,1.0054,0;4.3198,3.4643,0;1.7371,0,0;3.817,2.5999,0;.8679,1.5134,0;.8679,-.4978,0;;2.6038,-.4989,0;2.814,2.4976,0;5.3163,3.5646,0;4.224,1.6775,0;5.5275,4.5467,0;0,1.0056,0;3.4255,4.4856,0;3.9079,-.2477,0;4.609,5.543,0;.5458,1.8958,0;1.19,1.8958,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;4.7127,1.5719,0;

Duplicates DB06504

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06504.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06504.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06504.sdf

Formula	C₁₂H₁₀N₄O₂
MW	242.24
InChIKey	ITPFSYAYHHPKRT-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	1.6856
PSA	76.83
MR	63.0957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.46732
PM7_Total_Energy_ev	-2941.25739
PM7_Electronic_Energy_ev	-18288.44906
PM7_Dipole_Debye	3.39381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.258
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	250.04
PM7_COSMO_Volue_cubic_ang	262.57
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	9.258
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-5.216
PM7_Electronigativity_ev	5.216
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	3.3654943097476497
OPENEYE_Name	4-isoxazol-3-yl-12-oxa-3,5,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1,3,6,8-tetraene
SMILES	c1conc1c2nc3c4c(ncc3[nH]2)CCOC4
Canonical_SMILES	O1CCc2c(C1)c1nc([nH]c1cn2)c1nocc1
InChI	1/C12H10N4O2/c1-3-17-6-7-8(1)13-5-10-11(7)15-12(14-10)9-2-4-18-16-9/h2,4-5H,1,3,6H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H10N4O2/c1-3-17-6-7-8(1)13-5-10-11(7)15-12(14-10)9-2-4-18-16-9/h2,4-5H,1,3,6H2,(H,14,15)
AuxInfo	1/1/N:11,1,12,3,2,10,4,8,7,6,5,9,13,16,14,15,18,17/F:m/rA:28nCCCCCCCCCCCCNNNNOOHHHHHHHHHH/rB:;d1;;d4;d2s5;s1;s4;s7;s4;s8;s11;s2d8;s5d9;d7;s6s9;s3s15;s10s12;s1;s2;s3;s10;s10;s11;s11;s12;s12;s16;/rC:3.9143,4.38,0;3.4748,.0022,0;4.6604,5.0457,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4726,1.0054,0;4.3198,3.4643,0;1.7371,0,0;3.817,2.5999,0;.8679,1.5134,0;.8679,-.4978,0;;2.6038,-.4989,0;2.814,2.4976,0;5.3163,3.5646,0;4.224,1.6775,0;5.5275,4.5467,0;0,1.0056,0;3.4255,4.4856,0;3.9079,-.2477,0;4.609,5.543,0;.5458,1.8958,0;1.19,1.8958,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;4.7127,1.5719,0;
Duplicates	DB06504
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06504.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06504.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06504.sdf