CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192163_t0 (2534528)

Formula C₂₂H₁₉N₃O₆

MW 421.41

InChIKey BWHNROVYLYFELE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 1.4086

PSA 144.38

MR 117.893

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.44386

PM7_Total_Energy_ev -5287.91143

PM7_Electronic_Energy_ev -41687.18232

PM7_Dipole_Debye 7.75201

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev -1.491

PM7_COSMO_Area_square_ang 412.18

PM7_COSMO_Volue_cubic_ang 467.07

PM7_Electron_Affinity_ev 1.491

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 6.826

PM7_Global_Hardness_ev 3.413

PM7_Global_Softness_ev 0.2929973630237328

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -0.85325

PM7_Electrophilicity_ev 3.5231784353940814

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

SMILES c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2NN=Cc4ccc(cc4O)O)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1ccc(cc1O)O)CO

InChI 1/C22H19N3O6/c26-10-13(11-27)25-21(30)16-3-1-2-15-18(7-6-17(20(15)16)22(25)31)24-23-9-12-4-5-14(28)8-19(12)29/h1-9,13,24,26-29H,10-11H2

InChI_3D 1S/C22H19N3O6/c26-10-13(11-27)25-21(30)16-3-1-2-15-18(7-6-17(20(15)16)22(25)31)24-23-9-12-4-5-14(28)8-19(12)29/h1-9,13,24,26-29H,10-11H2/b23-9+

AuxInfo 1/0/N:1,2,3,5,7,4,6,8,19,20,21,13,22,15,9,11,12,14,16,10,17,18,23,25,24,30,31,28,29,26,27/E:(10,11)(26,27)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2;s9;d3s10;s4d10;s5;s6d9;s7d8;s8d13;s11;s12;s13;;;s20s21;w19;s17s18s22;s14s23;d17;d18;s15;s16;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s20;s21;s21;s22;s25;s28;s29;s30;s31;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.0112,-2.9855,0;3.4805,-.0074,0;-.88,-3.4806,0;-.0253,-4.9906,0;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;-.8915,-4.4805,0;.8523,-4.5007,0;.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;1.7295,-2.0004,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;-1.7625,-4.9718,0;1.714,-5.0081,0;3.7769,4.747,0;-.2229,4.7914,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;-.0076,-2.4855,0;3.9121,-.2598,0;-1.3109,-3.2269,0;-.0311,-5.4906,0;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;-1.7675,-5.4718,0;2.1492,-4.7618,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5192163_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192163_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192163_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192163_t0.sdf

Formula	C₂₂H₁₉N₃O₆
MW	421.41
InChIKey	BWHNROVYLYFELE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	1.4086
PSA	144.38
MR	117.893
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.44386
PM7_Total_Energy_ev	-5287.91143
PM7_Electronic_Energy_ev	-41687.18232
PM7_Dipole_Debye	7.75201
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	-1.491
PM7_COSMO_Area_square_ang	412.18
PM7_COSMO_Volue_cubic_ang	467.07
PM7_Electron_Affinity_ev	1.491
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	6.826
PM7_Global_Hardness_ev	3.413
PM7_Global_Softness_ev	0.2929973630237328
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-0.85325
PM7_Electrophilicity_ev	3.5231784353940814
OPENEYE_Name	6-[(2~{E})-2-[(2,4-dihydroxyphenyl)methylene]hydrazino]-2-[2-hydroxy-1-(hydroxymethyl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILES	c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2NN=Cc4ccc(cc4O)O)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1ccc(cc1O)O)CO
InChI	1/C22H19N3O6/c26-10-13(11-27)25-21(30)16-3-1-2-15-18(7-6-17(20(15)16)22(25)31)24-23-9-12-4-5-14(28)8-19(12)29/h1-9,13,24,26-29H,10-11H2
InChI_3D	1S/C22H19N3O6/c26-10-13(11-27)25-21(30)16-3-1-2-15-18(7-6-17(20(15)16)22(25)31)24-23-9-12-4-5-14(28)8-19(12)29/h1-9,13,24,26-29H,10-11H2/b23-9+
AuxInfo	1/0/N:1,2,3,5,7,4,6,8,19,20,21,13,22,15,9,11,12,14,16,10,17,18,23,25,24,30,31,28,29,26,27/E:(10,11)(26,27)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2;s9;d3s10;s4d10;s5;s6d9;s7d8;s8d13;s11;s12;s13;;;s20s21;w19;s17s18s22;s14s23;d17;d18;s15;s16;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s20;s21;s21;s22;s25;s28;s29;s30;s31;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.0112,-2.9855,0;3.4805,-.0074,0;-.88,-3.4806,0;-.0253,-4.9906,0;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;-.8915,-4.4805,0;.8523,-4.5007,0;.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;1.7295,-2.0004,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;-1.7625,-4.9718,0;1.714,-5.0081,0;3.7769,4.747,0;-.2229,4.7914,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;-.0076,-2.4855,0;3.9121,-.2598,0;-1.3109,-3.2269,0;-.0311,-5.4906,0;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;-1.7675,-5.4718,0;2.1492,-4.7618,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5192163_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192163_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192163_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192163_t0.sdf