CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188170_t1 (2530121)

Formula C₂₃H₁₉N₅O₄

MW 429.43

InChIKey FANOONUAURMKNP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.6386

PSA 132.93

MR 120.888

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.32942

PM7_Total_Energy_ev -5191.30805

PM7_Electronic_Energy_ev -42826.94814

PM7_Dipole_Debye 3.33634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -1.886

PM7_COSMO_Area_square_ang 423.8

PM7_COSMO_Volue_cubic_ang 480.04

PM7_Electron_Affinity_ev 1.886

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 7.268

PM7_Global_Hardness_ev 3.634

PM7_Global_Softness_ev 0.275178866263071

PM7_Chemical_Potential_ev -5.52

PM7_Electronigativity_ev 5.52

PM7_Back_Donation_Energy_ev -0.9085

PM7_Electrophilicity_ev 4.192405063291139

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

SMILES c1ccc2c(c1)[nH]c(n2)CN=Nc3ccc4c5c3cccc5C(=O)N(C4=O)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1nc2c([nH]1)cccc2)CO

InChI 1/C23H19N5O4/c29-11-13(12-30)28-22(31)15-5-3-4-14-17(9-8-16(21(14)15)23(28)32)27-24-10-20-25-18-6-1-2-7-19(18)26-20/h1-9,13,29-30H,10-12H2,(H,25,26)/f/h25H

InChI_3D 1S/C23H19N5O4/c29-11-13(12-30)28-22(31)15-5-3-4-14-17(9-8-16(21(14)15)23(28)32)27-24-10-20-25-18-6-1-2-7-19(18)26-20/h1-9,13,29-30H,10-12H2,(H,25,26)/b27-24+

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,20,21,22,23,10,12,13,16,14,15,17,11,18,19,25,24,26,28,27,31,32,29,30/E:(1,2)(6,7)(11,12)(18,19)(25,26)(29,30)/F:m/E:(11,12)(29,30)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;s1;s2;d6;s4;s10;d5s11;s6d11;d7;d8s14;s9d10;;s12;s13;s17;;;s21s22;s14s17;s20;s15d17;s18s19s23;s16w25;d18;d19;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s24;s31;s32;/rC:2.928,-7.293,0;3.9338,-7.2987,0;;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.425,-6.4221,0;4.4366,-6.4336,0;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;2.9379,-5.557,0;3.9449,-5.5627,0;2.6039,-.5053,0;3.4502,-4.0101,0;.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;2.6323,-4.5975,0;3.4615,-2.0101,0;4.2617,-4.6067,0;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;2.6768,-7.7253,0;4.1819,-7.7328,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;1.925,-6.4193,0;4.9366,-6.4367,0;3.9121,-.2598,0;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;2.1577,-4.4403,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5188170_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188170_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188170_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188170_t1.sdf

Formula	C₂₃H₁₉N₅O₄
MW	429.43
InChIKey	FANOONUAURMKNP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.6386
PSA	132.93
MR	120.888
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.32942
PM7_Total_Energy_ev	-5191.30805
PM7_Electronic_Energy_ev	-42826.94814
PM7_Dipole_Debye	3.33634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-1.886
PM7_COSMO_Area_square_ang	423.8
PM7_COSMO_Volue_cubic_ang	480.04
PM7_Electron_Affinity_ev	1.886
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	7.268
PM7_Global_Hardness_ev	3.634
PM7_Global_Softness_ev	0.275178866263071
PM7_Chemical_Potential_ev	-5.52
PM7_Electronigativity_ev	5.52
PM7_Back_Donation_Energy_ev	-0.9085
PM7_Electrophilicity_ev	4.192405063291139
OPENEYE_Name	6-[(~{E})-1~{H}-benzimidazol-2-ylmethylazo]-2-[2-hydroxy-1-(hydroxymethyl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILES	c1ccc2c(c1)[nH]c(n2)CN=Nc3ccc4c5c3cccc5C(=O)N(C4=O)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1nc2c([nH]1)cccc2)CO
InChI	1/C23H19N5O4/c29-11-13(12-30)28-22(31)15-5-3-4-14-17(9-8-16(21(14)15)23(28)32)27-24-10-20-25-18-6-1-2-7-19(18)26-20/h1-9,13,29-30H,10-12H2,(H,25,26)/f/h25H
InChI_3D	1S/C23H19N5O4/c29-11-13(12-30)28-22(31)15-5-3-4-14-17(9-8-16(21(14)15)23(28)32)27-24-10-20-25-18-6-1-2-7-19(18)26-20/h1-9,13,29-30H,10-12H2,(H,25,26)/b27-24+
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,20,21,22,23,10,12,13,16,14,15,17,11,18,19,25,24,26,28,27,31,32,29,30/E:(1,2)(6,7)(11,12)(18,19)(25,26)(29,30)/F:m/E:(11,12)(29,30)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;s1;s2;d6;s4;s10;d5s11;s6d11;d7;d8s14;s9d10;;s12;s13;s17;;;s21s22;s14s17;s20;s15d17;s18s19s23;s16w25;d18;d19;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s24;s31;s32;/rC:2.928,-7.293,0;3.9338,-7.2987,0;;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.425,-6.4221,0;4.4366,-6.4336,0;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;2.9379,-5.557,0;3.9449,-5.5627,0;2.6039,-.5053,0;3.4502,-4.0101,0;.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;2.6323,-4.5975,0;3.4615,-2.0101,0;4.2617,-4.6067,0;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;2.6768,-7.7253,0;4.1819,-7.7328,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;1.925,-6.4193,0;4.9366,-6.4367,0;3.9121,-.2598,0;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;2.1577,-4.4403,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5188170_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188170_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188170_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188170_t1.sdf