CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188234_t1 (2530196)

Formula C₂₂H₁₉N₃O₇

MW 437.41

InChIKey OUODKSBHLUCNSM-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 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 1.8791

PSA 164.94

MR 117.306

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.73228

PM7_Total_Energy_ev -5582.40302

PM7_Electronic_Energy_ev -45241.20943

PM7_Dipole_Debye 3.83616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -1.891

PM7_COSMO_Area_square_ang 415.73

PM7_COSMO_Volue_cubic_ang 477.73

PM7_Electron_Affinity_ev 1.891

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 7.258

PM7_Global_Hardness_ev 3.629

PM7_Global_Softness_ev 0.27555800496004407

PM7_Chemical_Potential_ev -5.52

PM7_Electronigativity_ev 5.52

PM7_Back_Donation_Energy_ev -0.90725

PM7_Electrophilicity_ev 4.198181317167264

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

SMILES c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2N=NCc4ccc(c(c4O)O)O)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1ccc(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/h1-7,12,26-30H,8-10H2

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/h1-7,12,26-30H,8-10H2/b24-23+

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;s19;s17s18s22;s13w23;d17;d18;s14;s15;s16;s20;s21;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s28;s29;s30;s31;s32;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;4.3127,-4.5162,0;3.4805,-.0074,0;4.3115,-5.5163,0;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;3.4389,-6.0152,0;2.5776,-4.5091,0;2.5675,-5.5142,0;.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;3.4376,-7.0152,0;1.7152,-4.0029,0;1.6994,-6.0106,0;3.7769,4.747,0;-.2229,4.7914,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;4.7468,-4.268,0;3.9121,-.2598,0;4.7438,-5.7674,0;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;3.8703,-7.2658,0;1.2804,-4.2498,0;1.6973,-6.5106,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5188234_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188234_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188234_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188234_t1.sdf

Formula	C₂₂H₁₉N₃O₇
MW	437.41
InChIKey	OUODKSBHLUCNSM-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	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	1.8791
PSA	164.94
MR	117.306
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.73228
PM7_Total_Energy_ev	-5582.40302
PM7_Electronic_Energy_ev	-45241.20943
PM7_Dipole_Debye	3.83616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-1.891
PM7_COSMO_Area_square_ang	415.73
PM7_COSMO_Volue_cubic_ang	477.73
PM7_Electron_Affinity_ev	1.891
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	7.258
PM7_Global_Hardness_ev	3.629
PM7_Global_Softness_ev	0.27555800496004407
PM7_Chemical_Potential_ev	-5.52
PM7_Electronigativity_ev	5.52
PM7_Back_Donation_Energy_ev	-0.90725
PM7_Electrophilicity_ev	4.198181317167264
OPENEYE_Name	2-[2-hydroxy-1-(hydroxymethyl)ethyl]-6-[(~{E})-(2,3,4-trihydroxyphenyl)methylazo]benzo[de]isoquinoline-1,3-dione
SMILES	c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2N=NCc4ccc(c(c4O)O)O)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1ccc(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/h1-7,12,26-30H,8-10H2
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/h1-7,12,26-30H,8-10H2/b24-23+
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;s19;s17s18s22;s13w23;d17;d18;s14;s15;s16;s20;s21;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s28;s29;s30;s31;s32;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;4.3127,-4.5162,0;3.4805,-.0074,0;4.3115,-5.5163,0;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;3.4389,-6.0152,0;2.5776,-4.5091,0;2.5675,-5.5142,0;.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;3.4376,-7.0152,0;1.7152,-4.0029,0;1.6994,-6.0106,0;3.7769,4.747,0;-.2229,4.7914,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;4.7468,-4.268,0;3.9121,-.2598,0;4.7438,-5.7674,0;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;3.8703,-7.2658,0;1.2804,-4.2498,0;1.6973,-6.5106,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5188234_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188234_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188234_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188234_t1.sdf