CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194058 (2536627)

Formula C₂₀H₁₃N₃O₄

MW 359.34

InChIKey VSEHSYSODIBSCD-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.7368

PSA 108.07

MR 103.133

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.84313

PM7_Total_Energy_ev -4370.23529

PM7_Electronic_Energy_ev -33775.08945

PM7_Dipole_Debye 4.3979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -1.783

PM7_COSMO_Area_square_ang 340.67

PM7_COSMO_Volue_cubic_ang 386.55

PM7_Electron_Affinity_ev 1.783

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 6.828

PM7_Global_Hardness_ev 3.414

PM7_Global_Softness_ev 0.29291154071470415

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -0.8535

PM7_Electrophilicity_ev 3.955595928529584

OPENEYE_Name 14-hydroxy-8-(2-methoxyphenyl)-4,7,10-triazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11(16),12,14-hexaene-3,5-dione

SMILES c1ccc(c(c1)c2c3c(c4cc(ccc4[nH]3)O)c5c(n2)C(=O)NC5=O)OC

Canonical_SMILES COc1ccccc1c1nc2c(=O)[nH]c(=O)c2c2c1[nH]c1c2cc(cc1)O

InChI 1/C20H13N3O4/c1-27-13-5-3-2-4-10(13)16-17-14(11-8-9(24)6-7-12(11)21-17)15-18(22-16)20(26)23-19(15)25/h2-8,21,24H,1H3,(H,23,25,26)/f/h23H

InChI_3D 1S/C20H13N3O4/c1-27-13-5-3-2-4-10(13)16-17-14(11-8-9(24)6-7-12(11)21-17)15-18(22-16)20(26)23-19(15)25/h2-8,21,24H,1H3,(H,23,25,26)

AuxInfo 1/1/N:20,1,2,3,5,6,4,7,14,10,8,12,15,9,11,16,13,17,18,19,22,21,23,26,24,25,27/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;s8;d3;d9;s4d8;s9;s6d7;d5s10;s10d13;s11;s11;s17;;s16d17;s12s13;s18s19;d18;d19;s14;s15s20;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s22;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3842,-.3994,0;-.8675,1.5027,0;5.379,-.2978,0;5.203,1.4253,0;4.2082,1.3237,0;3.467,1.995,0;.8675,1.5027,0;3.47,2.995,0;3.7988,.4114,0;2.5995,1.4976,0;5.7884,.6146,0;0,2.0104,0;1.735,2.0001,0;2.6054,3.4976,0;4.2151,3.662,0;2.8162,4.4751,0;-.866,3.5104,0;1.7379,3.0001,0;2.8046,.5188,0;3.8111,4.5767,0;5.1926,3.4512,0;2.1493,5.2202,0;6.7833,.7162,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.1795,-.8555,0;-1.3012,1.7514,0;5.6717,-.7032,0;5.4077,1.8815,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.4689,.1483,0;4.0623,5.009,0;7.076,.3108,0;

Duplicates CHEMBL5194058

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194058.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194058.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194058.sdf

Formula	C₂₀H₁₃N₃O₄
MW	359.34
InChIKey	VSEHSYSODIBSCD-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.7368
PSA	108.07
MR	103.133
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.84313
PM7_Total_Energy_ev	-4370.23529
PM7_Electronic_Energy_ev	-33775.08945
PM7_Dipole_Debye	4.3979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-1.783
PM7_COSMO_Area_square_ang	340.67
PM7_COSMO_Volue_cubic_ang	386.55
PM7_Electron_Affinity_ev	1.783
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	6.828
PM7_Global_Hardness_ev	3.414
PM7_Global_Softness_ev	0.29291154071470415
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-0.8535
PM7_Electrophilicity_ev	3.955595928529584
OPENEYE_Name	14-hydroxy-8-(2-methoxyphenyl)-4,7,10-triazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11(16),12,14-hexaene-3,5-dione
SMILES	c1ccc(c(c1)c2c3c(c4cc(ccc4[nH]3)O)c5c(n2)C(=O)NC5=O)OC
Canonical_SMILES	COc1ccccc1c1nc2c(=O)[nH]c(=O)c2c2c1[nH]c1c2cc(cc1)O
InChI	1/C20H13N3O4/c1-27-13-5-3-2-4-10(13)16-17-14(11-8-9(24)6-7-12(11)21-17)15-18(22-16)20(26)23-19(15)25/h2-8,21,24H,1H3,(H,23,25,26)/f/h23H
InChI_3D	1S/C20H13N3O4/c1-27-13-5-3-2-4-10(13)16-17-14(11-8-9(24)6-7-12(11)21-17)15-18(22-16)20(26)23-19(15)25/h2-8,21,24H,1H3,(H,23,25,26)
AuxInfo	1/1/N:20,1,2,3,5,6,4,7,14,10,8,12,15,9,11,16,13,17,18,19,22,21,23,26,24,25,27/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;s8;d3;d9;s4d8;s9;s6d7;d5s10;s10d13;s11;s11;s17;;s16d17;s12s13;s18s19;d18;d19;s14;s15s20;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s22;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3842,-.3994,0;-.8675,1.5027,0;5.379,-.2978,0;5.203,1.4253,0;4.2082,1.3237,0;3.467,1.995,0;.8675,1.5027,0;3.47,2.995,0;3.7988,.4114,0;2.5995,1.4976,0;5.7884,.6146,0;0,2.0104,0;1.735,2.0001,0;2.6054,3.4976,0;4.2151,3.662,0;2.8162,4.4751,0;-.866,3.5104,0;1.7379,3.0001,0;2.8046,.5188,0;3.8111,4.5767,0;5.1926,3.4512,0;2.1493,5.2202,0;6.7833,.7162,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.1795,-.8555,0;-1.3012,1.7514,0;5.6717,-.7032,0;5.4077,1.8815,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.4689,.1483,0;4.0623,5.009,0;7.076,.3108,0;
Duplicates	CHEMBL5194058
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194058.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194058.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194058.sdf