CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199204_t0 (2542153)

Formula C₂₁H₁₈N₄O₄

MW 390.4

InChIKey ATYISDWHROWLFA-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

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 1.9

logP 1.3924

PSA 116.81

MR 111.642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.17933

PM7_Total_Energy_ev -4746.72467

PM7_Electronic_Energy_ev -37245.30115

PM7_Dipole_Debye 6.36569

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -1.731

PM7_COSMO_Area_square_ang 390

PM7_COSMO_Volue_cubic_ang 441.01

PM7_Electron_Affinity_ev 1.731

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 6.928

PM7_Global_Hardness_ev 3.464

PM7_Global_Softness_ev 0.28868360277136257

PM7_Chemical_Potential_ev -5.195

PM7_Electronigativity_ev 5.195

PM7_Back_Donation_Energy_ev -0.866

PM7_Electrophilicity_ev 3.8955001443418014

OPENEYE_Name 2-[2-hydroxy-1-(hydroxymethyl)ethyl]-6-[(2~{E})-2-(4-pyridylmethylene)hydrazino]benzo[de]isoquinoline-1,3-dione

SMILES c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2NN=Cc4ccncc4)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1ccncc1)CO

InChI 1/C21H18N4O4/c26-11-14(12-27)25-20(28)16-3-1-2-15-18(5-4-17(19(15)16)21(25)29)24-23-10-13-6-8-22-9-7-13/h1-10,14,24,26-27H,11-12H2

InChI_3D 1S/C21H18N4O4/c26-11-14(12-27)25-20(28)16-3-1-2-15-18(5-4-17(19(15)16)21(25)29)24-23-10-13-6-8-22-9-7-13/h1-10,14,24,26-27H,11-12H2/b23-10+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,18,19,20,14,21,10,12,13,15,11,16,17,22,23,25,24,28,29,26,27/E:(6,7)(8,9)(11,12)(26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s7;s2;s10;d3s11;s4d11;s6d7;s5d10;s12;s13;s14;;;s19s20;s8d9;w18;s16s17s21;s15s23;d16;d17;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s20;s20;s21;s25;s28;s29;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;3.4805,-.0074,0;.8523,-4.4955,0;-.0067,-2.9881,0;-.021,-4.9932,0;-.8801,-3.4858,0;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;-.8917,-4.4909,0;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;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;3.9121,-.2598,0;1.2843,-4.7474,0;-.0032,-2.4882,0;-.0224,-5.4932,0;-1.3109,-3.2321,0;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 CHEMBL5199204_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199204_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199204_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199204_t0.sdf

Formula	C₂₁H₁₈N₄O₄
MW	390.4
InChIKey	ATYISDWHROWLFA-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
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	1.9
logP	1.3924
PSA	116.81
MR	111.642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.17933
PM7_Total_Energy_ev	-4746.72467
PM7_Electronic_Energy_ev	-37245.30115
PM7_Dipole_Debye	6.36569
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-1.731
PM7_COSMO_Area_square_ang	390
PM7_COSMO_Volue_cubic_ang	441.01
PM7_Electron_Affinity_ev	1.731
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	6.928
PM7_Global_Hardness_ev	3.464
PM7_Global_Softness_ev	0.28868360277136257
PM7_Chemical_Potential_ev	-5.195
PM7_Electronigativity_ev	5.195
PM7_Back_Donation_Energy_ev	-0.866
PM7_Electrophilicity_ev	3.8955001443418014
OPENEYE_Name	2-[2-hydroxy-1-(hydroxymethyl)ethyl]-6-[(2~{E})-2-(4-pyridylmethylene)hydrazino]benzo[de]isoquinoline-1,3-dione
SMILES	c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2NN=Cc4ccncc4)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1ccncc1)CO
InChI	1/C21H18N4O4/c26-11-14(12-27)25-20(28)16-3-1-2-15-18(5-4-17(19(15)16)21(25)29)24-23-10-13-6-8-22-9-7-13/h1-10,14,24,26-27H,11-12H2
InChI_3D	1S/C21H18N4O4/c26-11-14(12-27)25-20(28)16-3-1-2-15-18(5-4-17(19(15)16)21(25)29)24-23-10-13-6-8-22-9-7-13/h1-10,14,24,26-27H,11-12H2/b23-10+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,18,19,20,14,21,10,12,13,15,11,16,17,22,23,25,24,28,29,26,27/E:(6,7)(8,9)(11,12)(26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s7;s2;s10;d3s11;s4d11;s6d7;s5d10;s12;s13;s14;;;s19s20;s8d9;w18;s16s17s21;s15s23;d16;d17;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s20;s20;s21;s25;s28;s29;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;3.4805,-.0074,0;.8523,-4.4955,0;-.0067,-2.9881,0;-.021,-4.9932,0;-.8801,-3.4858,0;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;-.8917,-4.4909,0;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;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;3.9121,-.2598,0;1.2843,-4.7474,0;-.0032,-2.4882,0;-.0224,-5.4932,0;-1.3109,-3.2321,0;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	CHEMBL5199204_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199204_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199204_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199204_t0.sdf