CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188170_t0 (2530120)

Formula C₂₃H₁₉N₅O₄

MW 429.43

InChIKey WZGKTACXDYSERT-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 1.8737

PSA 132.6

MR 123.499

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.50514

PM7_Total_Energy_ev -5191.46229

PM7_Electronic_Energy_ev -42088.87408

PM7_Dipole_Debye 8.50516

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -1.686

PM7_COSMO_Area_square_ang 424.27

PM7_COSMO_Volue_cubic_ang 478.57

PM7_Electron_Affinity_ev 1.686

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 6.887

PM7_Global_Hardness_ev 3.4435

PM7_Global_Softness_ev 0.2904022070567736

PM7_Chemical_Potential_ev -5.1295

PM7_Electronigativity_ev 5.1295

PM7_Back_Donation_Energy_ev -0.860875

PM7_Electrophilicity_ev 3.820498076085378

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

SMILES c1ccc2c(c1)nc([nH]2)C=NNc3ccc4c5c3cccc5C(=O)N(C4=O)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1nc2c([nH]1)cccc2)CO

InChI 1/C23H19N5O4/c29-11-13(12-30)28-22(31)15-5-3-4-14-17(9-8-16(21(14)15)23(28)32)27-24-10-20-25-18-6-1-2-7-19(18)26-20/h1-10,13,27,29-30H,11-12H2,(H,25,26)/f/h25H

InChI_3D 1S/C23H19N5O4/c29-11-13(12-30)28-22(31)15-5-3-4-14-17(9-8-16(21(14)15)23(28)32)27-24-10-20-25-18-6-1-2-7-19(18)26-20/h1-10,13,27,29-30H,11-12H2,(H,25,26)/b24-10+

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,20,21,22,23,10,12,13,16,14,15,17,11,18,19,25,24,26,28,27,31,32,29,30/E:(1,2)(6,7)(11,12)(18,19)(25,26)(29,30)/F:2,1,3,4,5,8,7,6,9,20,21,22,23,10,12,13,16,15,14,17,11,18,19,25,26,24,28,27,31,32,29,30/E:(11,12)(29,30)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;s1;s2;d6;s4;s10;d5s11;s6d11;d7;d8s14;s9d10;;s12;s13;s17;;;s21s22;s14d17;w20;s15s17;s18s19s23;s16s25;d18;d19;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s22;s22;s23;s26;s28;s31;s32;/rC:-1.7512,-5.5586,0;-2.2492,-4.6847,0;;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.7506,-5.5614,0;-1.7465,-3.8137,0;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;-.2423,-4.7003,0;-.7408,-3.8252,0;2.6039,-.5053,0;.855,-3.4955,0;.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;.744,-4.4965,0;1.7295,-2.0004,0;-.0626,-3.0808,0;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;-2.0031,-5.9905,0;-2.7492,-4.6833,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;-.5033,-5.996,0;-1.994,-3.3792,0;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;-.1638,-2.5912,0;3.0299,-1.7577,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5188170_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188170_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188170_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188170_t0.sdf

Formula	C₂₃H₁₉N₅O₄
MW	429.43
InChIKey	WZGKTACXDYSERT-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	1.8737
PSA	132.6
MR	123.499
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.50514
PM7_Total_Energy_ev	-5191.46229
PM7_Electronic_Energy_ev	-42088.87408
PM7_Dipole_Debye	8.50516
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-1.686
PM7_COSMO_Area_square_ang	424.27
PM7_COSMO_Volue_cubic_ang	478.57
PM7_Electron_Affinity_ev	1.686
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	6.887
PM7_Global_Hardness_ev	3.4435
PM7_Global_Softness_ev	0.2904022070567736
PM7_Chemical_Potential_ev	-5.1295
PM7_Electronigativity_ev	5.1295
PM7_Back_Donation_Energy_ev	-0.860875
PM7_Electrophilicity_ev	3.820498076085378
OPENEYE_Name	6-[(2~{E})-2-(1~{H}-benzimidazol-2-ylmethylene)hydrazino]-2-[2-hydroxy-1-(hydroxymethyl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILES	c1ccc2c(c1)nc([nH]2)C=NNc3ccc4c5c3cccc5C(=O)N(C4=O)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1nc2c([nH]1)cccc2)CO
InChI	1/C23H19N5O4/c29-11-13(12-30)28-22(31)15-5-3-4-14-17(9-8-16(21(14)15)23(28)32)27-24-10-20-25-18-6-1-2-7-19(18)26-20/h1-10,13,27,29-30H,11-12H2,(H,25,26)/f/h25H
InChI_3D	1S/C23H19N5O4/c29-11-13(12-30)28-22(31)15-5-3-4-14-17(9-8-16(21(14)15)23(28)32)27-24-10-20-25-18-6-1-2-7-19(18)26-20/h1-10,13,27,29-30H,11-12H2,(H,25,26)/b24-10+
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,20,21,22,23,10,12,13,16,14,15,17,11,18,19,25,24,26,28,27,31,32,29,30/E:(1,2)(6,7)(11,12)(18,19)(25,26)(29,30)/F:2,1,3,4,5,8,7,6,9,20,21,22,23,10,12,13,16,15,14,17,11,18,19,25,26,24,28,27,31,32,29,30/E:(11,12)(29,30)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;s1;s2;d6;s4;s10;d5s11;s6d11;d7;d8s14;s9d10;;s12;s13;s17;;;s21s22;s14d17;w20;s15s17;s18s19s23;s16s25;d18;d19;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s22;s22;s23;s26;s28;s31;s32;/rC:-1.7512,-5.5586,0;-2.2492,-4.6847,0;;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.7506,-5.5614,0;-1.7465,-3.8137,0;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;-.2423,-4.7003,0;-.7408,-3.8252,0;2.6039,-.5053,0;.855,-3.4955,0;.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;.744,-4.4965,0;1.7295,-2.0004,0;-.0626,-3.0808,0;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;-2.0031,-5.9905,0;-2.7492,-4.6833,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;-.5033,-5.996,0;-1.994,-3.3792,0;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;-.1638,-2.5912,0;3.0299,-1.7577,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5188170_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188170_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188170_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188170_t0.sdf