CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195705 (2538435)

Formula C₂₄H₁₈N₆O₅

MW 470.44

InChIKey ULBVYKXADAYZRF-WWZKJGGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 4.3541

PSA 161.77

MR 126.345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.24039

PM7_Total_Energy_ev -5778.92692

PM7_Electronic_Energy_ev -47904.91444

PM7_Dipole_Debye 5.70667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -1.401

PM7_COSMO_Area_square_ang 465.41

PM7_COSMO_Volue_cubic_ang 524.6

PM7_Electron_Affinity_ev 1.401

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 7.128

PM7_Global_Hardness_ev 3.564

PM7_Global_Softness_ev 0.28058361391694725

PM7_Chemical_Potential_ev -4.965

PM7_Electronigativity_ev 4.965

PM7_Back_Donation_Energy_ev -0.891

PM7_Electrophilicity_ev 3.458364898989899

OPENEYE_Name 3-[5-[(~{E})-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)indol-1-yl]acetyl]hydrazono]methyl]-2-furyl]benzoic acid

SMILES c1ccc2c(c1)cc(n2CC(=O)NN=Cc3ccc(o3)c4cccc(c4)C(=O)O)c5c(non5)N

Canonical_SMILES O=C(Cn1c(cc2c1cccc2)c1nonc1N)N/N=C/c1ccc(o1)c1cccc(c1)C(=O)O

InChI 1/C24H18N6O5/c25-23-22(28-35-29-23)19-11-14-4-1-2-7-18(14)30(19)13-21(31)27-26-12-17-8-9-20(34-17)15-5-3-6-16(10-15)24(32)33/h1-12H,13H2,(H2,25,29)(H,27,31)(H,32,33)/f/h27,32H,25H2

InChI_3D 1S/C24H18N6O5/c25-23-22(28-35-29-23)19-11-14-4-1-2-7-18(14)30(19)13-21(31)27-26-12-17-8-9-20(34-17)15-5-3-6-16(10-15)24(32)33/h1-12H,13H2,(H2,25,29)(H,27,31)(H,32,33)/b26-12+

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,11,10,21,24,12,13,14,19,15,17,18,23,16,20,22,29,27,30,25,26,28,32,31,35,33,34/E:(32,33)/F:1,2,3,4,5,6,7,9,8,11,10,21,24,12,13,14,19,15,17,18,23,16,20,22,29,27,30,25,26,28,32,35,31,33,34/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s8;;;d4s10;s5d11;d6s11;d7s12;;d10s16;d8s13;d9;s16;s19;s14;;s23;d16;d20;w21;s15s17s24;s20;s23s27;d22;d23;s18s19;s25s26;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s24;s24;s29;s29;s30;s35;/rC:;0,1.0058,0;5.0502,10.0958,0;.868,-.4978,0;4.2448,9.503,0;5.9698,9.6899,0;.868,1.5138,0;2.5912,8.2294,0;2.0036,7.4183,0;2.6938,-.3125,0;5.2694,8.1026,0;1.736,-.0012,0;4.3497,8.5085,0;6.0841,8.6913,0;1.736,1.0058,0;4.2858,.5024,0;3.2858,.5023,0;3.5418,7.9192,0;2.5915,6.6074,0;4.8756,-.3071,0;2.2825,5.6564,0;6.999,8.2876,0;3.3118,3.219,0;3.0028,2.268,0;4.8746,1.3106,0;5.8284,.0014,0;2.9517,4.9132,0;2.6938,1.3169,0;4.5667,-1.2582,0;2.6427,3.9622,0;7.1067,7.2934,0;4.29,3.4269,0;3.5466,6.9188,0;5.8275,1.006,0;7.806,8.878,0;-.4327,-.2506,0;-.4337,1.2545,0;4.9956,10.5928,0;.8677,-.9978,0;3.7874,9.7048,0;6.3725,9.9863,0;.868,2.0138,0;2.4366,8.7049,0;1.5036,7.4182,0;2.8483,-.788,0;5.3218,7.6054,0;1.7935,5.5524,0;3.4783,2.1135,0;2.5273,2.4225,0;4.9013,-1.6297,0;4.0777,-1.3622,0;2.1536,3.8582,0;8.2635,8.6761,0;

Duplicates CHEMBL5195705

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195705.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195705.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195705.sdf

Formula	C₂₄H₁₈N₆O₅
MW	470.44
InChIKey	ULBVYKXADAYZRF-WWZKJGGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	4.3541
PSA	161.77
MR	126.345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.24039
PM7_Total_Energy_ev	-5778.92692
PM7_Electronic_Energy_ev	-47904.91444
PM7_Dipole_Debye	5.70667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-1.401
PM7_COSMO_Area_square_ang	465.41
PM7_COSMO_Volue_cubic_ang	524.6
PM7_Electron_Affinity_ev	1.401
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	7.128
PM7_Global_Hardness_ev	3.564
PM7_Global_Softness_ev	0.28058361391694725
PM7_Chemical_Potential_ev	-4.965
PM7_Electronigativity_ev	4.965
PM7_Back_Donation_Energy_ev	-0.891
PM7_Electrophilicity_ev	3.458364898989899
OPENEYE_Name	3-[5-[(~{E})-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)indol-1-yl]acetyl]hydrazono]methyl]-2-furyl]benzoic acid
SMILES	c1ccc2c(c1)cc(n2CC(=O)NN=Cc3ccc(o3)c4cccc(c4)C(=O)O)c5c(non5)N
Canonical_SMILES	O=C(Cn1c(cc2c1cccc2)c1nonc1N)N/N=C/c1ccc(o1)c1cccc(c1)C(=O)O
InChI	1/C24H18N6O5/c25-23-22(28-35-29-23)19-11-14-4-1-2-7-18(14)30(19)13-21(31)27-26-12-17-8-9-20(34-17)15-5-3-6-16(10-15)24(32)33/h1-12H,13H2,(H2,25,29)(H,27,31)(H,32,33)/f/h27,32H,25H2
InChI_3D	1S/C24H18N6O5/c25-23-22(28-35-29-23)19-11-14-4-1-2-7-18(14)30(19)13-21(31)27-26-12-17-8-9-20(34-17)15-5-3-6-16(10-15)24(32)33/h1-12H,13H2,(H2,25,29)(H,27,31)(H,32,33)/b26-12+
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,11,10,21,24,12,13,14,19,15,17,18,23,16,20,22,29,27,30,25,26,28,32,31,35,33,34/E:(32,33)/F:1,2,3,4,5,6,7,9,8,11,10,21,24,12,13,14,19,15,17,18,23,16,20,22,29,27,30,25,26,28,32,35,31,33,34/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s8;;;d4s10;s5d11;d6s11;d7s12;;d10s16;d8s13;d9;s16;s19;s14;;s23;d16;d20;w21;s15s17s24;s20;s23s27;d22;d23;s18s19;s25s26;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s24;s24;s29;s29;s30;s35;/rC:;0,1.0058,0;5.0502,10.0958,0;.868,-.4978,0;4.2448,9.503,0;5.9698,9.6899,0;.868,1.5138,0;2.5912,8.2294,0;2.0036,7.4183,0;2.6938,-.3125,0;5.2694,8.1026,0;1.736,-.0012,0;4.3497,8.5085,0;6.0841,8.6913,0;1.736,1.0058,0;4.2858,.5024,0;3.2858,.5023,0;3.5418,7.9192,0;2.5915,6.6074,0;4.8756,-.3071,0;2.2825,5.6564,0;6.999,8.2876,0;3.3118,3.219,0;3.0028,2.268,0;4.8746,1.3106,0;5.8284,.0014,0;2.9517,4.9132,0;2.6938,1.3169,0;4.5667,-1.2582,0;2.6427,3.9622,0;7.1067,7.2934,0;4.29,3.4269,0;3.5466,6.9188,0;5.8275,1.006,0;7.806,8.878,0;-.4327,-.2506,0;-.4337,1.2545,0;4.9956,10.5928,0;.8677,-.9978,0;3.7874,9.7048,0;6.3725,9.9863,0;.868,2.0138,0;2.4366,8.7049,0;1.5036,7.4182,0;2.8483,-.788,0;5.3218,7.6054,0;1.7935,5.5524,0;3.4783,2.1135,0;2.5273,2.4225,0;4.9013,-1.6297,0;4.0777,-1.3622,0;2.1536,3.8582,0;8.2635,8.6761,0;
Duplicates	CHEMBL5195705
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195705.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195705.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195705.sdf