CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109312 (9992)

Formula C₂₅H₂₁N₅O₅

MW 471.47

InChIKey SABPVVSMCFFYPL-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 4.8204

PSA 126.49

MR 128.949

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.31328

PM7_Total_Energy_ev -5758.96098

PM7_Electronic_Energy_ev -51291.90645

PM7_Dipole_Debye 6.18084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.969

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 435.69

PM7_COSMO_Volue_cubic_ang 534.52

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 7.969

PM7_Energy_Gap_ev 7.387

PM7_Global_Hardness_ev 3.6935

PM7_Global_Softness_ev 0.27074590496818735

PM7_Chemical_Potential_ev -4.2755

PM7_Electronigativity_ev 4.2755

PM7_Back_Donation_Energy_ev -0.923375

PM7_Electrophilicity_ev 2.4746040679572223

OPENEYE_Name [2-[~{N}-methyl-2-[2-[(3-oxazol-5-yl-1~{H}-indol-6-yl)amino]oxazol-5-yl]anilino]-2-oxo-ethyl] acetate

SMILES c1ccc(c(c1)c2cnc(o2)Nc3ccc4c(c[nH]c4c3)c5cnco5)N(C(=O)COC(=O)C)C

Canonical_SMILES CC(=O)OCC(=O)N(c1ccccc1c1cnc(o1)Nc1ccc2c(c1)[nH]cc2c1ocnc1)C

InChI 1/C25H21N5O5/c1-15(31)33-13-24(32)30(2)21-6-4-3-5-18(21)23-12-28-25(35-23)29-16-7-8-17-19(10-27-20(17)9-16)22-11-26-14-34-22/h3-12,14,27H,13H2,1-2H3,(H,28,29)/f/h29H

InChI_3D 1S/C25H21N5O5/c1-15(31)33-13-24(32)30(2)21-6-4-3-5-18(21)23-12-28-25(35-23)29-16-7-8-17-19(10-27-20(17)9-16)22-11-26-14-34-22/h3-12,14,27H,13H2,1-2H3,(H,28,29)

AuxInfo 1/1/N:23,24,1,2,4,5,6,3,7,10,8,9,25,11,22,16,12,13,14,15,17,18,19,21,20,26,28,27,29,30,32,31,35,33,34/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;;s3;d4;d10s12;s7d12;s6d7;d5s13;d8s14;d9s13;;;;s22;;s21;s8d11;s9d20;s10s15;s16s20;s17s21s24;d21;d22;s11s18;s19s20;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:-2.5822,7.1832,0;-3.5772,7.0832,0;.868,-.4978,0;-1.9934,6.3748,0;-3.9876,6.1657,0;;.868,1.5138,0;2.4125,-2.0708,0;-.3734,4.047,0;3.2858,.5023,0;3.9542,-2.5743,0;1.736,-.0012,0;-2.4038,5.4573,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-3.403,5.348,0;3.0028,-1.2636,0;-1.3734,4.0428,0;-.8705,2.5032,0;-4.806,4.3323,0;-6.6173,2.4038,0;-7.2037,3.2138,0;-3.2249,3.6251,0;-5.2143,3.4195,0;3.0007,-2.8812,0;-.0624,3.0951,0;2.6938,1.3169,0;-.8675,1.5032,0;-3.8113,4.4352,0;-5.3924,5.1423,0;-7.0256,1.491,0;3.955,-1.5698,0;-1.6842,3.092,0;-5.6226,2.5066,0;-2.378,7.6396,0;-3.8698,7.4887,0;.8677,-.9978,0;-1.4961,6.427,0;-4.4851,6.1157,0;-.4327,-.2506,0;.868,2.0138,0;1.9125,-2.0699,0;-.0807,4.4524,0;3.7858,.5023,0;4.3582,-2.8689,0;-7.6087,2.9206,0;-6.7987,3.507,0;-7.4969,3.6188,0;-2.8199,3.9183,0;-3.6299,3.3319,0;-2.9317,3.2201,0;-5.6707,3.6236,0;-4.7579,3.2153,0;2.8483,1.7924,0;-1.2998,1.252,0;

Duplicates CHEMBL109312

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109312.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109312.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109312.sdf

Formula	C₂₅H₂₁N₅O₅
MW	471.47
InChIKey	SABPVVSMCFFYPL-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	4.8204
PSA	126.49
MR	128.949
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.31328
PM7_Total_Energy_ev	-5758.96098
PM7_Electronic_Energy_ev	-51291.90645
PM7_Dipole_Debye	6.18084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.969
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	435.69
PM7_COSMO_Volue_cubic_ang	534.52
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	7.969
PM7_Energy_Gap_ev	7.387
PM7_Global_Hardness_ev	3.6935
PM7_Global_Softness_ev	0.27074590496818735
PM7_Chemical_Potential_ev	-4.2755
PM7_Electronigativity_ev	4.2755
PM7_Back_Donation_Energy_ev	-0.923375
PM7_Electrophilicity_ev	2.4746040679572223
OPENEYE_Name	[2-[~{N}-methyl-2-[2-[(3-oxazol-5-yl-1~{H}-indol-6-yl)amino]oxazol-5-yl]anilino]-2-oxo-ethyl] acetate
SMILES	c1ccc(c(c1)c2cnc(o2)Nc3ccc4c(c[nH]c4c3)c5cnco5)N(C(=O)COC(=O)C)C
Canonical_SMILES	CC(=O)OCC(=O)N(c1ccccc1c1cnc(o1)Nc1ccc2c(c1)[nH]cc2c1ocnc1)C
InChI	1/C25H21N5O5/c1-15(31)33-13-24(32)30(2)21-6-4-3-5-18(21)23-12-28-25(35-23)29-16-7-8-17-19(10-27-20(17)9-16)22-11-26-14-34-22/h3-12,14,27H,13H2,1-2H3,(H,28,29)/f/h29H
InChI_3D	1S/C25H21N5O5/c1-15(31)33-13-24(32)30(2)21-6-4-3-5-18(21)23-12-28-25(35-23)29-16-7-8-17-19(10-27-20(17)9-16)22-11-26-14-34-22/h3-12,14,27H,13H2,1-2H3,(H,28,29)
AuxInfo	1/1/N:23,24,1,2,4,5,6,3,7,10,8,9,25,11,22,16,12,13,14,15,17,18,19,21,20,26,28,27,29,30,32,31,35,33,34/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;;s3;d4;d10s12;s7d12;s6d7;d5s13;d8s14;d9s13;;;;s22;;s21;s8d11;s9d20;s10s15;s16s20;s17s21s24;d21;d22;s11s18;s19s20;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:-2.5822,7.1832,0;-3.5772,7.0832,0;.868,-.4978,0;-1.9934,6.3748,0;-3.9876,6.1657,0;;.868,1.5138,0;2.4125,-2.0708,0;-.3734,4.047,0;3.2858,.5023,0;3.9542,-2.5743,0;1.736,-.0012,0;-2.4038,5.4573,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-3.403,5.348,0;3.0028,-1.2636,0;-1.3734,4.0428,0;-.8705,2.5032,0;-4.806,4.3323,0;-6.6173,2.4038,0;-7.2037,3.2138,0;-3.2249,3.6251,0;-5.2143,3.4195,0;3.0007,-2.8812,0;-.0624,3.0951,0;2.6938,1.3169,0;-.8675,1.5032,0;-3.8113,4.4352,0;-5.3924,5.1423,0;-7.0256,1.491,0;3.955,-1.5698,0;-1.6842,3.092,0;-5.6226,2.5066,0;-2.378,7.6396,0;-3.8698,7.4887,0;.8677,-.9978,0;-1.4961,6.427,0;-4.4851,6.1157,0;-.4327,-.2506,0;.868,2.0138,0;1.9125,-2.0699,0;-.0807,4.4524,0;3.7858,.5023,0;4.3582,-2.8689,0;-7.6087,2.9206,0;-6.7987,3.507,0;-7.4969,3.6188,0;-2.8199,3.9183,0;-3.6299,3.3319,0;-2.9317,3.2201,0;-5.6707,3.6236,0;-4.7579,3.2153,0;2.8483,1.7924,0;-1.2998,1.252,0;
Duplicates	CHEMBL109312
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109312.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109312.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109312.sdf