CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197220_t1 (2540081)

Formula C₂₃H₁₈N₄O₄

MW 414.42

InChIKey WGNDEBYDBYBVQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.63398

PSA 128.04

MR 115.952

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.17364

PM7_Total_Energy_ev -4991.50755

PM7_Electronic_Energy_ev -40123.8456

PM7_Dipole_Debye 4.82046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -1.815

PM7_COSMO_Area_square_ang 420.44

PM7_COSMO_Volue_cubic_ang 478.05

PM7_Electron_Affinity_ev 1.815

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -5.552

PM7_Electronigativity_ev 5.552

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 4.124257960931228

OPENEYE_Name 4-[[(~{E})-[2-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,3-dioxo-benzo[de]isoquinolin-6-yl]azo]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)CN=Nc2ccc3c4c2cccc4C(=O)N(C3=O)C(CO)CO

Canonical_SMILES N#Cc1ccc(cc1)C/N=N/c1ccc2c3c1cccc3c(=O)n(c2=O)C(CO)CO

InChI 1/C23H18N4O4/c24-10-14-4-6-15(7-5-14)11-25-26-20-9-8-19-21-17(20)2-1-3-18(21)22(30)27(23(19)31)16(12-28)13-29/h1-9,16,28-29H,11-13H2

InChI_3D 1S/C23H18N4O4/c24-10-14-4-6-15(7-5-14)11-25-26-20-9-8-19-21-17(20)2-1-3-18(21)22(30)27(23(19)31)16(12-28)13-29/h1-9,16,28-29H,11-13H2/b26-25+

AuxInfo 1/0/N:2,5,6,3,4,8,9,7,10,1,20,21,22,11,16,23,12,14,15,17,13,18,19,24,25,27,26,30,31,28,29/E:(4,5)(6,7)(12,13)(28,29)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d2;s2;;d3;s4;d7;s1s3d4;s5;s12;d6s13;s7d13;s8d9;s10d12;s14;s15;s16;;;s21s22;t1;s20;s18s19s23;s17w25;d18;d19;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s30;s31;/rC:3.4333,-7.0205,0;;2.5743,-5.5181,0;4.3092,-5.5279,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.5799,-4.5129,0;4.3149,-4.5227,0;3.4805,-.0074,0;3.4389,-6.0205,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4502,-4.0101,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;3.4559,-3.0101,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;3.4277,-8.0204,0;3.4615,-2.0101,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;3.7769,4.747,0;-.2229,4.7914,0;-.4326,-.2506,0;2.1402,-5.7663,0;4.7405,-5.7809,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;2.1476,-4.2618,0;4.75,-4.2764,0;3.9121,-.2598,0;2.9559,-3.0073,0;3.9559,-3.0129,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5197220_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197220_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197220_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197220_t1.sdf

Formula	C₂₃H₁₈N₄O₄
MW	414.42
InChIKey	WGNDEBYDBYBVQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.63398
PSA	128.04
MR	115.952
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.17364
PM7_Total_Energy_ev	-4991.50755
PM7_Electronic_Energy_ev	-40123.8456
PM7_Dipole_Debye	4.82046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-1.815
PM7_COSMO_Area_square_ang	420.44
PM7_COSMO_Volue_cubic_ang	478.05
PM7_Electron_Affinity_ev	1.815
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-5.552
PM7_Electronigativity_ev	5.552
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	4.124257960931228
OPENEYE_Name	4-[[(~{E})-[2-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,3-dioxo-benzo[de]isoquinolin-6-yl]azo]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)CN=Nc2ccc3c4c2cccc4C(=O)N(C3=O)C(CO)CO
Canonical_SMILES	N#Cc1ccc(cc1)C/N=N/c1ccc2c3c1cccc3c(=O)n(c2=O)C(CO)CO
InChI	1/C23H18N4O4/c24-10-14-4-6-15(7-5-14)11-25-26-20-9-8-19-21-17(20)2-1-3-18(21)22(30)27(23(19)31)16(12-28)13-29/h1-9,16,28-29H,11-13H2
InChI_3D	1S/C23H18N4O4/c24-10-14-4-6-15(7-5-14)11-25-26-20-9-8-19-21-17(20)2-1-3-18(21)22(30)27(23(19)31)16(12-28)13-29/h1-9,16,28-29H,11-13H2/b26-25+
AuxInfo	1/0/N:2,5,6,3,4,8,9,7,10,1,20,21,22,11,16,23,12,14,15,17,13,18,19,24,25,27,26,30,31,28,29/E:(4,5)(6,7)(12,13)(28,29)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d2;s2;;d3;s4;d7;s1s3d4;s5;s12;d6s13;s7d13;s8d9;s10d12;s14;s15;s16;;;s21s22;t1;s20;s18s19s23;s17w25;d18;d19;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s30;s31;/rC:3.4333,-7.0205,0;;2.5743,-5.5181,0;4.3092,-5.5279,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.5799,-4.5129,0;4.3149,-4.5227,0;3.4805,-.0074,0;3.4389,-6.0205,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4502,-4.0101,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;3.4559,-3.0101,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;3.4277,-8.0204,0;3.4615,-2.0101,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;3.7769,4.747,0;-.2229,4.7914,0;-.4326,-.2506,0;2.1402,-5.7663,0;4.7405,-5.7809,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;2.1476,-4.2618,0;4.75,-4.2764,0;3.9121,-.2598,0;2.9559,-3.0073,0;3.9559,-3.0129,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5197220_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197220_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197220_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197220_t1.sdf