CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198444 (2541370)

Formula C₂₁H₁₅N₃O₄

MW 373.37

InChIKey FTDOSVZVOYMJAV-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

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 2.72

logP 3.0398

PSA 97.07

MR 107.602

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.03157

PM7_Total_Energy_ev -4519.56182

PM7_Electronic_Energy_ev -35364.3652

PM7_Dipole_Debye 5.58609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -1.779

PM7_COSMO_Area_square_ang 365.08

PM7_COSMO_Volue_cubic_ang 409.4

PM7_Electron_Affinity_ev 1.779

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 7.153

PM7_Global_Hardness_ev 3.5765

PM7_Global_Softness_ev 0.2796029637914162

PM7_Chemical_Potential_ev -5.3555

PM7_Electronigativity_ev 5.3555

PM7_Back_Donation_Energy_ev -0.894125

PM7_Electrophilicity_ev 4.009699461764295

OPENEYE_Name 13,14-dimethoxy-8-phenyl-4,7,10-triazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione

SMILES c1ccc(cc1)c2c3c(c4cc(c(cc4[nH]3)OC)OC)c5c(n2)C(=O)NC5=O

Canonical_SMILES COc1cc2c(cc1OC)[nH]c1c2c2c(=O)[nH]c(=O)c2nc1c1ccccc1

InChI 1/C21H15N3O4/c1-27-13-8-11-12(9-14(13)28-2)22-18-15(11)16-19(21(26)24-20(16)25)23-17(18)10-6-4-3-5-7-10/h3-9,22H,1-2H3,(H,24,25,26)/f/h24H

InChI_3D 1S/C21H15N3O4/c1-27-13-8-11-12(9-14(13)28-2)22-18-15(11)16-19(21(26)24-20(16)25)23-17(18)10-6-4-3-5-7-10/h3-9,22H,1-2H3,(H,24,25,26)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,10,8,12,14,15,9,11,16,13,17,18,19,23,22,24,25,26,27,28/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s8;d4s5;d9;d7s8;s9;s6;s7d14;s10d13;s11;s11;s17;;;s16d17;s12s13;s18s19;d18;d19;s14s20;s15s21;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2238,5.733,0;3.3994,4.1149,0;1.8171,4.8194,0;.866,4.5104,0;0,2.0104,0;0,5.0104,0;2.4049,4.0104,0;.866,3.5104,0;3.2183,5.8375,0;3.8061,5.0285,0;0,3.0104,0;-.866,4.5104,0;-.2079,5.9885,0;-1.6092,5.1795,0;4.6196,6.8556,0;5.3884,4.324,0;-.866,3.5104,0;1.8171,3.2014,0;-1.2024,6.0931,0;.4612,6.7317,0;-2.5873,4.9716,0;3.6251,6.751,0;4.8006,5.133,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9299,6.1375,0;3.6933,3.7104,0;4.6719,6.3583,0;4.5673,7.3528,0;5.1169,6.9078,0;4.9839,4.0301,0;5.7929,4.6179,0;5.6823,3.9195,0;1.9716,2.7259,0;-1.4524,6.5261,0;

Duplicates CHEMBL5198444

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198444.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198444.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198444.sdf

Formula	C₂₁H₁₅N₃O₄
MW	373.37
InChIKey	FTDOSVZVOYMJAV-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
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	2.72
logP	3.0398
PSA	97.07
MR	107.602
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.03157
PM7_Total_Energy_ev	-4519.56182
PM7_Electronic_Energy_ev	-35364.3652
PM7_Dipole_Debye	5.58609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-1.779
PM7_COSMO_Area_square_ang	365.08
PM7_COSMO_Volue_cubic_ang	409.4
PM7_Electron_Affinity_ev	1.779
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	7.153
PM7_Global_Hardness_ev	3.5765
PM7_Global_Softness_ev	0.2796029637914162
PM7_Chemical_Potential_ev	-5.3555
PM7_Electronigativity_ev	5.3555
PM7_Back_Donation_Energy_ev	-0.894125
PM7_Electrophilicity_ev	4.009699461764295
OPENEYE_Name	13,14-dimethoxy-8-phenyl-4,7,10-triazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione
SMILES	c1ccc(cc1)c2c3c(c4cc(c(cc4[nH]3)OC)OC)c5c(n2)C(=O)NC5=O
Canonical_SMILES	COc1cc2c(cc1OC)[nH]c1c2c2c(=O)[nH]c(=O)c2nc1c1ccccc1
InChI	1/C21H15N3O4/c1-27-13-8-11-12(9-14(13)28-2)22-18-15(11)16-19(21(26)24-20(16)25)23-17(18)10-6-4-3-5-7-10/h3-9,22H,1-2H3,(H,24,25,26)/f/h24H
InChI_3D	1S/C21H15N3O4/c1-27-13-8-11-12(9-14(13)28-2)22-18-15(11)16-19(21(26)24-20(16)25)23-17(18)10-6-4-3-5-7-10/h3-9,22H,1-2H3,(H,24,25,26)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,10,8,12,14,15,9,11,16,13,17,18,19,23,22,24,25,26,27,28/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s8;d4s5;d9;d7s8;s9;s6;s7d14;s10d13;s11;s11;s17;;;s16d17;s12s13;s18s19;d18;d19;s14s20;s15s21;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2238,5.733,0;3.3994,4.1149,0;1.8171,4.8194,0;.866,4.5104,0;0,2.0104,0;0,5.0104,0;2.4049,4.0104,0;.866,3.5104,0;3.2183,5.8375,0;3.8061,5.0285,0;0,3.0104,0;-.866,4.5104,0;-.2079,5.9885,0;-1.6092,5.1795,0;4.6196,6.8556,0;5.3884,4.324,0;-.866,3.5104,0;1.8171,3.2014,0;-1.2024,6.0931,0;.4612,6.7317,0;-2.5873,4.9716,0;3.6251,6.751,0;4.8006,5.133,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9299,6.1375,0;3.6933,3.7104,0;4.6719,6.3583,0;4.5673,7.3528,0;5.1169,6.9078,0;4.9839,4.0301,0;5.7929,4.6179,0;5.6823,3.9195,0;1.9716,2.7259,0;-1.4524,6.5261,0;
Duplicates	CHEMBL5198444
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198444.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198444.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198444.sdf