CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197220_t0 (2540080)

Formula C₂₃H₁₈N₄O₄

MW 414.42

InChIKey VMOWBIKJURDXFB-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 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 1.86908

PSA 127.71

MR 118.562

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.13962

PM7_Total_Energy_ev -4991.98475

PM7_Electronic_Energy_ev -39639.26172

PM7_Dipole_Debye 7.4856

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -1.805

PM7_COSMO_Area_square_ang 419.45

PM7_COSMO_Volue_cubic_ang 474.43

PM7_Electron_Affinity_ev 1.805

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 6.884

PM7_Global_Hardness_ev 3.442

PM7_Global_Softness_ev 0.2905287623474724

PM7_Chemical_Potential_ev -5.247

PM7_Electronigativity_ev 5.247

PM7_Back_Donation_Energy_ev -0.8605

PM7_Electrophilicity_ev 3.999274985473562

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

SMILES C(#N)c1ccc(cc1)C=NNc2ccc3c4c2cccc4C(=O)N(C3=O)C(CO)CO

Canonical_SMILES N#Cc1ccc(cc1)/C=N/Nc1ccc2c3c1cccc3c(=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/h1-9,11,16,26,28-29H,12-13H2

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/h1-9,11,16,26,28-29H,12-13H2/b25-11+

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;w20;s18s19s23;s17s25;d18;d19;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s22;s22;s23;s27;s30;s31;/rC:-1.7605,-4.986,0;;-.8889,-3.4909,0;-.0299,-4.9983,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.0156,-2.9932,0;.8434,-4.5006,0;3.4805,-.0074,0;-.8917,-4.4909,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.855,-3.4955,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;1.7238,-3.0004,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;-2.6293,-5.4812,0;1.7295,-2.0004,0;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;-1.3209,-3.2391,0;-.0334,-5.4983,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;-.0143,-2.4932,0;1.2743,-4.7543,0;3.9121,-.2598,0;2.1554,-3.2528,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;3.0299,-1.7577,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5197220_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197220_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197220_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197220_t0.sdf

Formula	C₂₃H₁₈N₄O₄
MW	414.42
InChIKey	VMOWBIKJURDXFB-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	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	1.86908
PSA	127.71
MR	118.562
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.13962
PM7_Total_Energy_ev	-4991.98475
PM7_Electronic_Energy_ev	-39639.26172
PM7_Dipole_Debye	7.4856
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-1.805
PM7_COSMO_Area_square_ang	419.45
PM7_COSMO_Volue_cubic_ang	474.43
PM7_Electron_Affinity_ev	1.805
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	6.884
PM7_Global_Hardness_ev	3.442
PM7_Global_Softness_ev	0.2905287623474724
PM7_Chemical_Potential_ev	-5.247
PM7_Electronigativity_ev	5.247
PM7_Back_Donation_Energy_ev	-0.8605
PM7_Electrophilicity_ev	3.999274985473562
OPENEYE_Name	4-[(~{E})-[[2-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,3-dioxo-benzo[de]isoquinolin-6-yl]hydrazono]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)C=NNc2ccc3c4c2cccc4C(=O)N(C3=O)C(CO)CO
Canonical_SMILES	N#Cc1ccc(cc1)/C=N/Nc1ccc2c3c1cccc3c(=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/h1-9,11,16,26,28-29H,12-13H2
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/h1-9,11,16,26,28-29H,12-13H2/b25-11+
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;w20;s18s19s23;s17s25;d18;d19;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s22;s22;s23;s27;s30;s31;/rC:-1.7605,-4.986,0;;-.8889,-3.4909,0;-.0299,-4.9983,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.0156,-2.9932,0;.8434,-4.5006,0;3.4805,-.0074,0;-.8917,-4.4909,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.855,-3.4955,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;1.7238,-3.0004,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;-2.6293,-5.4812,0;1.7295,-2.0004,0;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;-1.3209,-3.2391,0;-.0334,-5.4983,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;-.0143,-2.4932,0;1.2743,-4.7543,0;3.9121,-.2598,0;2.1554,-3.2528,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;3.0299,-1.7577,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5197220_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197220_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197220_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197220_t0.sdf