CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192163_t1 (2534529)

Formula C₂₂H₁₉N₃O₆

MW 421.41

InChIKey PIFQUZAUYLOAAW-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 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 2.1735

PSA 144.71

MR 115.283

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.23392

PM7_Total_Energy_ev -5287.31523

PM7_Electronic_Energy_ev -42143.97726

PM7_Dipole_Debye 3.26267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -1.782

PM7_COSMO_Area_square_ang 413.52

PM7_COSMO_Volue_cubic_ang 469.16

PM7_Electron_Affinity_ev 1.782

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -5.521

PM7_Electronigativity_ev 5.521

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 4.076148836587323

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

SMILES c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2N=NCc4ccc(cc4O)O)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1ccc(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/h1-8,13,26-29H,9-11H2

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/h1-8,13,26-29H,9-11H2/b24-23+

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;s19;s17s18s22;s14w23;d17;d18;s15;s16;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s28;s29;s30;s31;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.5754,-4.5052,0;3.4805,-.0074,0;2.5698,-5.5052,0;4.3048,-5.52,0;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;3.43,-6.0152,0;4.3194,-4.515,0;.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;3.4615,-2.0101,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;3.42,-7.0151,0;5.1897,-4.0224,0;3.7769,4.747,0;-.2229,4.7914,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;2.1442,-4.2522,0;3.9121,-.2598,0;2.1346,-5.7515,0;4.7349,-5.775,0;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;3.8505,-7.2694,0;5.1939,-3.5225,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5192163_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192163_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192163_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192163_t1.sdf

Formula	C₂₂H₁₉N₃O₆
MW	421.41
InChIKey	PIFQUZAUYLOAAW-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	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	2.1735
PSA	144.71
MR	115.283
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.23392
PM7_Total_Energy_ev	-5287.31523
PM7_Electronic_Energy_ev	-42143.97726
PM7_Dipole_Debye	3.26267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-1.782
PM7_COSMO_Area_square_ang	413.52
PM7_COSMO_Volue_cubic_ang	469.16
PM7_Electron_Affinity_ev	1.782
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-5.521
PM7_Electronigativity_ev	5.521
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	4.076148836587323
OPENEYE_Name	6-[(~{E})-(2,4-dihydroxyphenyl)methylazo]-2-[2-hydroxy-1-(hydroxymethyl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILES	c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2N=NCc4ccc(cc4O)O)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1ccc(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/h1-8,13,26-29H,9-11H2
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/h1-8,13,26-29H,9-11H2/b24-23+
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;s19;s17s18s22;s14w23;d17;d18;s15;s16;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s28;s29;s30;s31;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.5754,-4.5052,0;3.4805,-.0074,0;2.5698,-5.5052,0;4.3048,-5.52,0;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;3.43,-6.0152,0;4.3194,-4.515,0;.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;3.4615,-2.0101,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;3.42,-7.0151,0;5.1897,-4.0224,0;3.7769,4.747,0;-.2229,4.7914,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;2.1442,-4.2522,0;3.9121,-.2598,0;2.1346,-5.7515,0;4.7349,-5.775,0;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;3.8505,-7.2694,0;5.1939,-3.5225,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5192163_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192163_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192163_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192163_t1.sdf