CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03181 (3452)

Formula C₂₀H₂₁N₃O₄

MW 367.4

InChIKey RXQAVKWRCZYGMV-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.1589

PSA 97.21

MR 103.506

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.77825

PM7_Total_Energy_ev -4479.33595

PM7_Electronic_Energy_ev -35635.38376

PM7_Dipole_Debye 2.21833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 367.2

PM7_COSMO_Volue_cubic_ang 425.9

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 3.254885054419963

OPENEYE_Name 2-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-1,2,4-triazine-3,5-dione

SMILES c1cc(c(cc1Oc2c(cc(cc2C)n3c(=O)[nH]c(=O)cn3)C)C(C)C)O

Canonical_SMILES Cc1cc(cc(c1Oc1ccc(c(c1)C(C)C)O)C)n1ncc(=O)[nH]c1=O

InChI 1/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)/f/h22H

InChI_3D 1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)

AuxInfo 1/1/N:18,19,16,17,1,2,3,4,5,13,20,6,7,9,10,8,11,14,12,15,21,22,23,26,24,25,27/E:(1,2)(3,4)(7,8)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s5;s3d4;s1d5;s2d8;s6d7;;s13;;s6;s7;;;s8s18s19;d13;s14s15;s9s15s21;d14;d15;s11;s10s12;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;s26;/rC:5.0038,5.6233,0;5.0067,6.6285,0;2.6025,2.5027,0;3.4656,.9976,0;6.7388,5.6182,0;3.4746,3.0027,0;4.3376,1.4976,0;6.7417,6.6234,0;2.6025,1.5026,0;5.8698,5.1232,0;5.8757,7.1336,0;4.3465,2.5027,0;0,1.0052,0;;1.735,0,0;3.4746,4.0027,0;5.2007,.9925,0;7.7675,8.3584,0;8.7573,6.6204,0;8.2624,7.4894,0;.8675,1.5129,0;.8675,-.4975,0;1.735,1.0052,0;-.8653,-.5013,0;2.6003,-.5013,0;5.8787,8.1336,0;5.8646,3.3732,0;4.5704,5.3739,0;4.5737,6.8785,0;2.1699,2.7533,0;3.4634,.4976,0;7.1707,5.3663,0;-.4337,1.2539,0;3.9746,4.0027,0;2.9746,4.0027,0;3.4746,4.5027,0;5.4532,1.424,0;4.9481,.561,0;5.6322,.7399,0;7.333,8.1109,0;8.202,8.6058,0;7.5201,8.7928,0;9.1918,6.8679,0;8.3228,6.373,0;9.0047,6.186,0;8.6969,7.7368,0;.8675,-.9975,0;5.4464,8.3849,0;

Duplicates DB03181

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03181.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03181.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03181.sdf

Formula	C₂₀H₂₁N₃O₄
MW	367.4
InChIKey	RXQAVKWRCZYGMV-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.1589
PSA	97.21
MR	103.506
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.77825
PM7_Total_Energy_ev	-4479.33595
PM7_Electronic_Energy_ev	-35635.38376
PM7_Dipole_Debye	2.21833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	367.2
PM7_COSMO_Volue_cubic_ang	425.9
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	3.254885054419963
OPENEYE_Name	2-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-1,2,4-triazine-3,5-dione
SMILES	c1cc(c(cc1Oc2c(cc(cc2C)n3c(=O)[nH]c(=O)cn3)C)C(C)C)O
Canonical_SMILES	Cc1cc(cc(c1Oc1ccc(c(c1)C(C)C)O)C)n1ncc(=O)[nH]c1=O
InChI	1/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)/f/h22H
InChI_3D	1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)
AuxInfo	1/1/N:18,19,16,17,1,2,3,4,5,13,20,6,7,9,10,8,11,14,12,15,21,22,23,26,24,25,27/E:(1,2)(3,4)(7,8)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s5;s3d4;s1d5;s2d8;s6d7;;s13;;s6;s7;;;s8s18s19;d13;s14s15;s9s15s21;d14;d15;s11;s10s12;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;s26;/rC:5.0038,5.6233,0;5.0067,6.6285,0;2.6025,2.5027,0;3.4656,.9976,0;6.7388,5.6182,0;3.4746,3.0027,0;4.3376,1.4976,0;6.7417,6.6234,0;2.6025,1.5026,0;5.8698,5.1232,0;5.8757,7.1336,0;4.3465,2.5027,0;0,1.0052,0;;1.735,0,0;3.4746,4.0027,0;5.2007,.9925,0;7.7675,8.3584,0;8.7573,6.6204,0;8.2624,7.4894,0;.8675,1.5129,0;.8675,-.4975,0;1.735,1.0052,0;-.8653,-.5013,0;2.6003,-.5013,0;5.8787,8.1336,0;5.8646,3.3732,0;4.5704,5.3739,0;4.5737,6.8785,0;2.1699,2.7533,0;3.4634,.4976,0;7.1707,5.3663,0;-.4337,1.2539,0;3.9746,4.0027,0;2.9746,4.0027,0;3.4746,4.5027,0;5.4532,1.424,0;4.9481,.561,0;5.6322,.7399,0;7.333,8.1109,0;8.202,8.6058,0;7.5201,8.7928,0;9.1918,6.8679,0;8.3228,6.373,0;9.0047,6.186,0;8.6969,7.7368,0;.8675,-.9975,0;5.4464,8.3849,0;
Duplicates	DB03181
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03181.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03181.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03181.sdf