CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195184_t0 (2537867)

Formula C₂₆H₂₄N₄O₄

MW 456.5

InChIKey LRKDWFXUGAPXNJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 2.972

PSA 108.85

MR 135.412

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.00014

PM7_Total_Energy_ev -5441.9764

PM7_Electronic_Energy_ev -46758.64818

PM7_Dipole_Debye 4.96695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.03

PM7_LUMO_Energy_ev -1.383

PM7_COSMO_Area_square_ang 461

PM7_COSMO_Volue_cubic_ang 529.94

PM7_Electron_Affinity_ev 1.383

PM7_Ionization_Energy_ev 8.03

PM7_Energy_Gap_ev 6.647

PM7_Global_Hardness_ev 3.3235

PM7_Global_Softness_ev 0.3008876184744998

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -0.830875

PM7_Electrophilicity_ev 3.3325022190461864

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

SMILES c1ccc2c(c1)c(cn2CC)C=NNc3ccc4c5c3cccc5C(=O)N(C4=O)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1cn(c2c1cccc2)CC)CO

InChI 1/C26H24N4O4/c1-2-29-13-16(18-6-3-4-9-23(18)29)12-27-28-22-11-10-21-24-19(22)7-5-8-20(24)25(33)30(26(21)34)17(14-31)15-32/h3-13,17,28,31-32H,2,14-15H2,1H3

InChI_3D 1S/C26H24N4O4/c1-2-29-13-16(18-6-3-4-9-23(18)29)12-27-28-22-11-10-21-24-19(22)7-5-8-20(24)25(33)30(26(21)34)17(14-31)15-32/h3-13,17,28,31-32H,2,14-15H2,1H3/b27-12+

AuxInfo 1/0/N:22,23,1,2,3,4,5,6,8,7,9,21,10,24,25,16,26,12,11,14,15,18,17,13,19,20,27,30,28,29,33,34,31,32/E:(14,15)(31,32)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;s5;d4;s11;d6s13;s7d13;d10s12;d8s12;s9d11;s14;s15;s16;;s22;;;s24s25;w21;s10s17s23;s19s20s26;s18s27;d19;d20;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s33;s34;/rC:-1.347,-1.9127,0;-2.0243,-2.6564,0;;-.3701,-2.1292,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-1.7246,-3.6164,0;3.4805,-.0074,0;.7441,-4.4965,0;1.7371,0,0;-.0627,-3.0808,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.855,-3.4955,0;-.7408,-3.8253,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;1.7238,-3.0004,0;-1.0659,-6.5226,0;-.654,-5.6114,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;1.7295,-2.0004,0;-.2421,-4.7002,0;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;-1.4982,-1.4361,0;-2.5124,-2.5482,0;-.4326,-.2506,0;-.0336,-1.7593,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;-2.0612,-3.9861,0;3.9121,-.2598,0;1.1137,-4.8332,0;2.1554,-3.2528,0;-1.5216,-6.3167,0;-.6103,-6.7286,0;-1.2719,-6.9783,0;-.1984,-5.8174,0;-1.1096,-5.4055,0;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 CHEMBL5195184_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195184_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195184_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195184_t0.sdf

Formula	C₂₆H₂₄N₄O₄
MW	456.5
InChIKey	LRKDWFXUGAPXNJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	2.972
PSA	108.85
MR	135.412
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.00014
PM7_Total_Energy_ev	-5441.9764
PM7_Electronic_Energy_ev	-46758.64818
PM7_Dipole_Debye	4.96695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.03
PM7_LUMO_Energy_ev	-1.383
PM7_COSMO_Area_square_ang	461
PM7_COSMO_Volue_cubic_ang	529.94
PM7_Electron_Affinity_ev	1.383
PM7_Ionization_Energy_ev	8.03
PM7_Energy_Gap_ev	6.647
PM7_Global_Hardness_ev	3.3235
PM7_Global_Softness_ev	0.3008876184744998
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-0.830875
PM7_Electrophilicity_ev	3.3325022190461864
OPENEYE_Name	6-[(2~{E})-2-[(1-ethylindol-3-yl)methylene]hydrazino]-2-[2-hydroxy-1-(hydroxymethyl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILES	c1ccc2c(c1)c(cn2CC)C=NNc3ccc4c5c3cccc5C(=O)N(C4=O)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1cn(c2c1cccc2)CC)CO
InChI	1/C26H24N4O4/c1-2-29-13-16(18-6-3-4-9-23(18)29)12-27-28-22-11-10-21-24-19(22)7-5-8-20(24)25(33)30(26(21)34)17(14-31)15-32/h3-13,17,28,31-32H,2,14-15H2,1H3
InChI_3D	1S/C26H24N4O4/c1-2-29-13-16(18-6-3-4-9-23(18)29)12-27-28-22-11-10-21-24-19(22)7-5-8-20(24)25(33)30(26(21)34)17(14-31)15-32/h3-13,17,28,31-32H,2,14-15H2,1H3/b27-12+
AuxInfo	1/0/N:22,23,1,2,3,4,5,6,8,7,9,21,10,24,25,16,26,12,11,14,15,18,17,13,19,20,27,30,28,29,33,34,31,32/E:(14,15)(31,32)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;s5;d4;s11;d6s13;s7d13;d10s12;d8s12;s9d11;s14;s15;s16;;s22;;;s24s25;w21;s10s17s23;s19s20s26;s18s27;d19;d20;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s33;s34;/rC:-1.347,-1.9127,0;-2.0243,-2.6564,0;;-.3701,-2.1292,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-1.7246,-3.6164,0;3.4805,-.0074,0;.7441,-4.4965,0;1.7371,0,0;-.0627,-3.0808,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.855,-3.4955,0;-.7408,-3.8253,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;1.7238,-3.0004,0;-1.0659,-6.5226,0;-.654,-5.6114,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;1.7295,-2.0004,0;-.2421,-4.7002,0;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;-1.4982,-1.4361,0;-2.5124,-2.5482,0;-.4326,-.2506,0;-.0336,-1.7593,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;-2.0612,-3.9861,0;3.9121,-.2598,0;1.1137,-4.8332,0;2.1554,-3.2528,0;-1.5216,-6.3167,0;-.6103,-6.7286,0;-1.2719,-6.9783,0;-.1984,-5.8174,0;-1.1096,-5.4055,0;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	CHEMBL5195184_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195184_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195184_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195184_t0.sdf