CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195184_t1 (2537868)

Formula C₂₆H₂₄N₄O₄

MW 456.5

InChIKey BIVIJZUNBLCDJK-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 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.7369

PSA 109.18

MR 132.802

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.99542

PM7_Total_Energy_ev -5441.41747

PM7_Electronic_Energy_ev -47963.4509

PM7_Dipole_Debye 5.20795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -1.524

PM7_COSMO_Area_square_ang 454.71

PM7_COSMO_Volue_cubic_ang 534.5

PM7_Electron_Affinity_ev 1.524

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 6.949

PM7_Global_Hardness_ev 3.4745

PM7_Global_Softness_ev 0.2878111958555188

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -0.868625

PM7_Electrophilicity_ev 3.5954816880126637

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

SMILES c1ccc2c(c1)c(cn2CC)CN=Nc3ccc4c5c3cccc5C(=O)N(C4=O)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1cn(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/h3-11,13,17,31-32H,2,12,14-15H2,1H3

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/h3-11,13,17,31-32H,2,12,14-15H2,1H3/b28-27+

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;s21;s10s17s23;s19s20s26;s18w27;d19;d20;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s33;s34;/rC:.9785,-5.1258,0;1.2839,-6.0841,0;;1.6544,-4.3879,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.2651,-6.3046,0;3.4805,-.0074,0;4.2617,-4.6067,0;1.7371,0,0;2.6322,-4.5975,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4502,-4.0101,0;2.9379,-5.557,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;3.4559,-3.0101,0;5.1113,-7.1873,0;4.5281,-6.3749,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;3.4615,-2.0101,0;3.945,-5.5626,0;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;.4902,-5.0183,0;.9461,-6.4527,0;-.4326,-.2506,0;1.5023,-3.9116,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;2.417,-6.7809,0;3.9121,-.2598,0;4.7381,-4.4549,0;2.9559,-3.0073,0;3.9559,-3.0129,0;4.7052,-7.4789,0;5.5175,-6.8957,0;5.4029,-7.5934,0;4.122,-6.6665,0;4.9343,-6.0833,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5195184_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195184_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195184_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195184_t1.sdf

Formula	C₂₆H₂₄N₄O₄
MW	456.5
InChIKey	BIVIJZUNBLCDJK-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	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.7369
PSA	109.18
MR	132.802
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.99542
PM7_Total_Energy_ev	-5441.41747
PM7_Electronic_Energy_ev	-47963.4509
PM7_Dipole_Debye	5.20795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-1.524
PM7_COSMO_Area_square_ang	454.71
PM7_COSMO_Volue_cubic_ang	534.5
PM7_Electron_Affinity_ev	1.524
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	6.949
PM7_Global_Hardness_ev	3.4745
PM7_Global_Softness_ev	0.2878111958555188
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-0.868625
PM7_Electrophilicity_ev	3.5954816880126637
OPENEYE_Name	6-[(~{E})-(1-ethylindol-3-yl)methylazo]-2-[2-hydroxy-1-(hydroxymethyl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILES	c1ccc2c(c1)c(cn2CC)CN=Nc3ccc4c5c3cccc5C(=O)N(C4=O)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1cn(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/h3-11,13,17,31-32H,2,12,14-15H2,1H3
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/h3-11,13,17,31-32H,2,12,14-15H2,1H3/b28-27+
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;s21;s10s17s23;s19s20s26;s18w27;d19;d20;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s33;s34;/rC:.9785,-5.1258,0;1.2839,-6.0841,0;;1.6544,-4.3879,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.2651,-6.3046,0;3.4805,-.0074,0;4.2617,-4.6067,0;1.7371,0,0;2.6322,-4.5975,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4502,-4.0101,0;2.9379,-5.557,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;3.4559,-3.0101,0;5.1113,-7.1873,0;4.5281,-6.3749,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;3.4615,-2.0101,0;3.945,-5.5626,0;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;.4902,-5.0183,0;.9461,-6.4527,0;-.4326,-.2506,0;1.5023,-3.9116,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;2.417,-6.7809,0;3.9121,-.2598,0;4.7381,-4.4549,0;2.9559,-3.0073,0;3.9559,-3.0129,0;4.7052,-7.4789,0;5.5175,-6.8957,0;5.4029,-7.5934,0;4.122,-6.6665,0;4.9343,-6.0833,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5195184_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195184_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195184_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195184_t1.sdf