CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199204_t1 (2542154)

Formula C₂₁H₁₈N₄O₄

MW 390.4

InChIKey PRERURHREIFLJX-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 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 2.1573

PSA 117.14

MR 109.032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.67357

PM7_Total_Energy_ev -4746.26768

PM7_Electronic_Energy_ev -37634.75894

PM7_Dipole_Debye 3.64712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -1.753

PM7_COSMO_Area_square_ang 390.41

PM7_COSMO_Volue_cubic_ang 444.2

PM7_Electron_Affinity_ev 1.753

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -5.492

PM7_Electronigativity_ev 5.492

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 4.0334399572078095

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

SMILES c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2N=NCc4ccncc4)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1ccncc1)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/h1-9,14,26-27H,10-12H2

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/h1-9,14,26-27H,10-12H2/b24-23+

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;s18;s16s17s21;s15w23;d16;d17;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s28;s29;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;3.4805,-.0074,0;4.3149,-4.5125,0;2.58,-4.5027,0;4.3093,-5.5177,0;2.5743,-5.5079,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4502,-4.0101,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;3.4559,-3.0101,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;3.4389,-6.0205,0;3.4615,-2.0101,0;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;4.749,-4.2643,0;2.1487,-4.2497,0;4.7416,-5.7688,0;2.1392,-5.7542,0;2.9559,-3.0073,0;3.9559,-3.0129,0;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 CHEMBL5199204_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199204_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199204_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199204_t1.sdf

Formula	C₂₁H₁₈N₄O₄
MW	390.4
InChIKey	PRERURHREIFLJX-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	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	2.1573
PSA	117.14
MR	109.032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.67357
PM7_Total_Energy_ev	-4746.26768
PM7_Electronic_Energy_ev	-37634.75894
PM7_Dipole_Debye	3.64712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-1.753
PM7_COSMO_Area_square_ang	390.41
PM7_COSMO_Volue_cubic_ang	444.2
PM7_Electron_Affinity_ev	1.753
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-5.492
PM7_Electronigativity_ev	5.492
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	4.0334399572078095
OPENEYE_Name	2-[2-hydroxy-1-(hydroxymethyl)ethyl]-6-[(~{E})-4-pyridylmethylazo]benzo[de]isoquinoline-1,3-dione
SMILES	c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2N=NCc4ccncc4)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1ccncc1)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/h1-9,14,26-27H,10-12H2
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/h1-9,14,26-27H,10-12H2/b24-23+
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;s18;s16s17s21;s15w23;d16;d17;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s28;s29;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;3.4805,-.0074,0;4.3149,-4.5125,0;2.58,-4.5027,0;4.3093,-5.5177,0;2.5743,-5.5079,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4502,-4.0101,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;3.4559,-3.0101,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;3.4389,-6.0205,0;3.4615,-2.0101,0;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;4.749,-4.2643,0;2.1487,-4.2497,0;4.7416,-5.7688,0;2.1392,-5.7542,0;2.9559,-3.0073,0;3.9559,-3.0129,0;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	CHEMBL5199204_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199204_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199204_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199204_t1.sdf