CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188234_t0 (2530195)

Formula C₂₂H₁₉N₃O₇

MW 437.41

InChIKey QJUAVZSULZTRIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.88

logP 1.1142

PSA 164.61

MR 119.916

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.97876

PM7_Total_Energy_ev -5582.73218

PM7_Electronic_Energy_ev -44597.75018

PM7_Dipole_Debye 8.55885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -1.678

PM7_COSMO_Area_square_ang 416.49

PM7_COSMO_Volue_cubic_ang 475.84

PM7_Electron_Affinity_ev 1.678

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 6.876

PM7_Global_Hardness_ev 3.438

PM7_Global_Softness_ev 0.29086678301337987

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -0.8595

PM7_Electrophilicity_ev 3.8064944735311226

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

SMILES c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2NN=Cc4ccc(c(c4O)O)O)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1ccc(c(c1O)O)O)CO

InChI 1/C22H19N3O7/c26-9-12(10-27)25-21(31)14-3-1-2-13-16(6-5-15(18(13)14)22(25)32)24-23-8-11-4-7-17(28)20(30)19(11)29/h1-8,12,24,26-30H,9-10H2

InChI_3D 1S/C22H19N3O7/c26-9-12(10-27)25-21(31)14-3-1-2-13-16(6-5-15(18(13)14)22(25)32)24-23-8-11-4-7-17(28)20(30)19(11)29/h1-8,12,24,26-30H,9-10H2/b23-8+

AuxInfo 1/0/N:1,2,3,5,4,6,7,19,20,21,12,22,8,10,11,13,14,9,15,16,17,18,23,25,24,31,32,28,29,30,26,27/E:(9,10)(26,27)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;s8;d3s9;s4d9;s5;s6d8;s7;d12;d14s15;s10;s11;s12;;;s20s21;w19;s17s18s22;s13s23;d17;d18;s14;s15;s16;s20;s21;s1;s2;s3;s4;s5;s6;s7;s19;s20;s20;s21;s21;s22;s25;s28;s29;s30;s31;s32;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;.8479,-4.4955,0;3.4805,-.0074,0;-.0187,-4.9944,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.855,-3.4955,0;2.6039,-.5053,0;-.8872,-4.4882,0;-.0134,-2.9893,0;-.8889,-3.4831,0;.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;1.7295,-2.0004,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;-1.7538,-4.9872,0;-.0063,-1.9893,0;-1.7528,-2.9795,0;3.7769,4.747,0;-.2229,4.7914,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;1.2799,-4.7473,0;3.9121,-.2598,0;-.0201,-5.4944,0;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;3.0299,-1.7577,0;-1.7544,-5.4872,0;-.4375,-1.7362,0;-2.1869,-3.2277,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5188234_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188234_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188234_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188234_t0.sdf

Formula	C₂₂H₁₉N₃O₇
MW	437.41
InChIKey	QJUAVZSULZTRIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.88
logP	1.1142
PSA	164.61
MR	119.916
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.97876
PM7_Total_Energy_ev	-5582.73218
PM7_Electronic_Energy_ev	-44597.75018
PM7_Dipole_Debye	8.55885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-1.678
PM7_COSMO_Area_square_ang	416.49
PM7_COSMO_Volue_cubic_ang	475.84
PM7_Electron_Affinity_ev	1.678
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	6.876
PM7_Global_Hardness_ev	3.438
PM7_Global_Softness_ev	0.29086678301337987
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-0.8595
PM7_Electrophilicity_ev	3.8064944735311226
OPENEYE_Name	2-[2-hydroxy-1-(hydroxymethyl)ethyl]-6-[(2~{E})-2-[(2,3,4-trihydroxyphenyl)methylene]hydrazino]benzo[de]isoquinoline-1,3-dione
SMILES	c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2NN=Cc4ccc(c(c4O)O)O)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)N/N=C/c1ccc(c(c1O)O)O)CO
InChI	1/C22H19N3O7/c26-9-12(10-27)25-21(31)14-3-1-2-13-16(6-5-15(18(13)14)22(25)32)24-23-8-11-4-7-17(28)20(30)19(11)29/h1-8,12,24,26-30H,9-10H2
InChI_3D	1S/C22H19N3O7/c26-9-12(10-27)25-21(31)14-3-1-2-13-16(6-5-15(18(13)14)22(25)32)24-23-8-11-4-7-17(28)20(30)19(11)29/h1-8,12,24,26-30H,9-10H2/b23-8+
AuxInfo	1/0/N:1,2,3,5,4,6,7,19,20,21,12,22,8,10,11,13,14,9,15,16,17,18,23,25,24,31,32,28,29,30,26,27/E:(9,10)(26,27)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;s8;d3s9;s4d9;s5;s6d8;s7;d12;d14s15;s10;s11;s12;;;s20s21;w19;s17s18s22;s13s23;d17;d18;s14;s15;s16;s20;s21;s1;s2;s3;s4;s5;s6;s7;s19;s20;s20;s21;s21;s22;s25;s28;s29;s30;s31;s32;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;.8479,-4.4955,0;3.4805,-.0074,0;-.0187,-4.9944,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.855,-3.4955,0;2.6039,-.5053,0;-.8872,-4.4882,0;-.0134,-2.9893,0;-.8889,-3.4831,0;.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;1.7295,-2.0004,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;-1.7538,-4.9872,0;-.0063,-1.9893,0;-1.7528,-2.9795,0;3.7769,4.747,0;-.2229,4.7914,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;1.2799,-4.7473,0;3.9121,-.2598,0;-.0201,-5.4944,0;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;3.0299,-1.7577,0;-1.7544,-5.4872,0;-.4375,-1.7362,0;-2.1869,-3.2277,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5188234_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188234_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188234_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188234_t0.sdf