CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190084 (2532261)

Formula C₁₉H₁₈N₆O₄

MW 394.39

InChIKey XONKTSBDSIABSY-JQHVODBVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.36

PSA 130.17

MR 106.597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.61655

PM7_Total_Energy_ev -4872.22294

PM7_Electronic_Energy_ev -37457.00958

PM7_Dipole_Debye 6.33702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 397.42

PM7_COSMO_Volue_cubic_ang 435.34

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 3.0795794659061446

OPENEYE_Name 2-amino-6-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-3~{H}-quinazolin-4-one

SMILES c1cc2c(cc1c3cn(nn3)c4cc(c(c(c4)OC)OC)OC)c(=O)[nH]c(n2)N

Canonical_SMILES COc1cc(cc(c1OC)OC)n1nnc(c1)c1ccc2c(c1)c(=O)[nH]c(n2)N

InChI 1/C19H18N6O4/c1-27-15-7-11(8-16(28-2)17(15)29-3)25-9-14(23-24-25)10-4-5-13-12(6-10)18(26)22-19(20)21-13/h4-9H,1-3H3,(H3,20,21,22,26)/f/h22H,20H2

InChI_3D 1S/C19H18N6O4/c1-27-15-7-11(8-16(28-2)17(15)29-3)25-9-14(23-24-25)10-4-5-13-12(6-10)18(26)22-19(20)21-13/h4-9H,1-3H3,(H3,20,21,22,26)

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,10,8,9,14,11,12,13,15,16,25,22,24,20,21,23,26,27,28,29/E:(1,2)(7,8)(15,16)(27,28)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s3;s2d8;d4s5;s4;d5;d11s12;d6s7;s8;;;;;s14;d20;s9d16;s6s10s21;s15s16;s16;d15;s11s17;s12s18;s13s19;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;s25;s25;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;-3.849,.1829,0;-4.0327,-1.5424,0;-1.7799,-.0971,0;;1.7371,0,0;1.7358,1.0056,0;-3.4461,-.7324,0;-4.8485,.2893,0;-5.0322,-1.4359,0;-5.4452,-.5195,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.66,2.0111,0;-6.6134,-2.1429,0;-6.8451,.5005,0;-.9698,-1.4973,0;-1.949,-1.708,0;2.6012,1.5123,0;-2.4517,-.8383,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;-5.2513,1.2046,0;-5.6187,-2.2459,0;-6.4396,-.4136,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-3.5539,.5866,0;-3.8293,-1.9991,0;-1.8837,.392,0;-4.2568,1.7155,0;-5.0632,2.3067,0;-4.3644,2.4143,0;-6.5619,-1.6455,0;-6.6649,-2.6402,0;-7.1108,-2.0914,0;-6.388,.7032,0;-7.0478,.9575,0;-7.3021,.2977,0;3.9078,-.2477,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates CHEMBL5190084

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190084.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190084.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190084.sdf

Formula	C₁₉H₁₈N₆O₄
MW	394.39
InChIKey	XONKTSBDSIABSY-JQHVODBVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.36
PSA	130.17
MR	106.597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.61655
PM7_Total_Energy_ev	-4872.22294
PM7_Electronic_Energy_ev	-37457.00958
PM7_Dipole_Debye	6.33702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	397.42
PM7_COSMO_Volue_cubic_ang	435.34
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	3.0795794659061446
OPENEYE_Name	2-amino-6-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-3~{H}-quinazolin-4-one
SMILES	c1cc2c(cc1c3cn(nn3)c4cc(c(c(c4)OC)OC)OC)c(=O)[nH]c(n2)N
Canonical_SMILES	COc1cc(cc(c1OC)OC)n1nnc(c1)c1ccc2c(c1)c(=O)[nH]c(n2)N
InChI	1/C19H18N6O4/c1-27-15-7-11(8-16(28-2)17(15)29-3)25-9-14(23-24-25)10-4-5-13-12(6-10)18(26)22-19(20)21-13/h4-9H,1-3H3,(H3,20,21,22,26)/f/h22H,20H2
InChI_3D	1S/C19H18N6O4/c1-27-15-7-11(8-16(28-2)17(15)29-3)25-9-14(23-24-25)10-4-5-13-12(6-10)18(26)22-19(20)21-13/h4-9H,1-3H3,(H3,20,21,22,26)
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,10,8,9,14,11,12,13,15,16,25,22,24,20,21,23,26,27,28,29/E:(1,2)(7,8)(15,16)(27,28)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s3;s2d8;d4s5;s4;d5;d11s12;d6s7;s8;;;;;s14;d20;s9d16;s6s10s21;s15s16;s16;d15;s11s17;s12s18;s13s19;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;s25;s25;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;-3.849,.1829,0;-4.0327,-1.5424,0;-1.7799,-.0971,0;;1.7371,0,0;1.7358,1.0056,0;-3.4461,-.7324,0;-4.8485,.2893,0;-5.0322,-1.4359,0;-5.4452,-.5195,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.66,2.0111,0;-6.6134,-2.1429,0;-6.8451,.5005,0;-.9698,-1.4973,0;-1.949,-1.708,0;2.6012,1.5123,0;-2.4517,-.8383,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;-5.2513,1.2046,0;-5.6187,-2.2459,0;-6.4396,-.4136,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-3.5539,.5866,0;-3.8293,-1.9991,0;-1.8837,.392,0;-4.2568,1.7155,0;-5.0632,2.3067,0;-4.3644,2.4143,0;-6.5619,-1.6455,0;-6.6649,-2.6402,0;-7.1108,-2.0914,0;-6.388,.7032,0;-7.0478,.9575,0;-7.3021,.2977,0;3.9078,-.2477,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	CHEMBL5190084
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190084.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190084.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190084.sdf