CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192681_t0 (2535099)

Formula C₂₆H₂₃N₃O₄

MW 441.49

InChIKey MHWMIXYIHAJTNJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.351

PSA 91.15

MR 123.073

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.91475

PM7_Total_Energy_ev -5241.39726

PM7_Electronic_Energy_ev -47908.34674

PM7_Dipole_Debye 5.14968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -1.699

PM7_COSMO_Area_square_ang 426.35

PM7_COSMO_Volue_cubic_ang 534

PM7_Electron_Affinity_ev 1.699

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -5.503

PM7_Electronigativity_ev 5.503

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 3.9804165352260776

OPENEYE_Name [3-(2-methylprop-1-enyl)-1,4-dioxo-2-naphthyl] 3-[1-(p-tolyl)triazol-4-yl]propanoate

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)OC(=O)CCc3cn(nn3)c4ccc(cc4)C)C=C(C)C

Canonical_SMILES O=C(OC1=C(C=C(C)C)C(=O)c2c(C1=O)cccc2)CCc1nnn(c1)c1ccc(cc1)C

InChI 1/C26H23N3O4/c1-16(2)14-22-24(31)20-6-4-5-7-21(20)25(32)26(22)33-23(30)13-10-18-15-29(28-27-18)19-11-8-17(3)9-12-19/h4-9,11-12,14-15H,10,13H2,1-3H3

InChI_3D 1S/C26H23N3O4/c1-16(2)14-22-24(31)20-6-4-5-7-21(20)25(32)26(22)33-23(30)13-10-18-15-29(28-27-18)19-11-8-17(3)9-12-19/h4-9,11-12,14-15H,10,13H2,1-3H3

AuxInfo 1/0/N:23,24,22,1,2,3,4,5,6,25,7,8,26,19,9,20,12,14,13,10,11,17,21,15,16,18,27,28,29,32,30,31,33/E:(1,2)(8,9)(11,12)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d6;s7d8;d9;s10;s11;s15;s16d17;s17;d19;;s12;s20;s20;s14;s21s25;s14;d27;s9s13s28;d15;d16;d21;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:-4.4122,-7.4266,0;-3.4121,-7.5328,0;-4.8156,-6.511,0;-2.8156,-6.7234,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;-4.2288,-5.6992,0;-3.2289,-5.8067,0;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;-4.6335,-4.7847,0;-2.6337,-4.9996,0;-4.0432,-3.9715,0;-3.0433,-4.0789,0;-4.4491,-3.0576,0;-3.8606,-2.2491,0;-1.46,-3.3765,0;.8012,4.6012,0;-2.8661,-2.3545,0;-4.2665,-1.3352,0;-.2823,-1.76,0;-.8712,-2.5683,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-5.6279,-4.6793,0;-1.6395,-5.1079,0;-1.0545,-4.2906,0;-2.4544,-3.2707,0;-4.7071,-7.8304,0;-3.2106,-7.9904,0;-5.3128,-6.4584,0;-2.3183,-6.7761,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;-4.9463,-3.0048,0;.3012,4.6004,0;1.3012,4.602,0;.8004,5.1012,0;-2.9189,-2.8518,0;-2.8134,-1.8573,0;-2.3689,-2.4073,0;-3.8095,-1.1322,0;-4.7234,-1.5381,0;-4.4694,-.8782,0;-.6865,-1.4656,0;.1218,-2.0545,0;-.4671,-2.8627,0;-1.2753,-2.2739,0;

Duplicates CHEMBL5192681_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192681_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192681_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192681_t0.sdf

Formula	C₂₆H₂₃N₃O₄
MW	441.49
InChIKey	MHWMIXYIHAJTNJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.351
PSA	91.15
MR	123.073
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.91475
PM7_Total_Energy_ev	-5241.39726
PM7_Electronic_Energy_ev	-47908.34674
PM7_Dipole_Debye	5.14968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-1.699
PM7_COSMO_Area_square_ang	426.35
PM7_COSMO_Volue_cubic_ang	534
PM7_Electron_Affinity_ev	1.699
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-5.503
PM7_Electronigativity_ev	5.503
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	3.9804165352260776
OPENEYE_Name	[3-(2-methylprop-1-enyl)-1,4-dioxo-2-naphthyl] 3-[1-(p-tolyl)triazol-4-yl]propanoate
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)OC(=O)CCc3cn(nn3)c4ccc(cc4)C)C=C(C)C
Canonical_SMILES	O=C(OC1=C(C=C(C)C)C(=O)c2c(C1=O)cccc2)CCc1nnn(c1)c1ccc(cc1)C
InChI	1/C26H23N3O4/c1-16(2)14-22-24(31)20-6-4-5-7-21(20)25(32)26(22)33-23(30)13-10-18-15-29(28-27-18)19-11-8-17(3)9-12-19/h4-9,11-12,14-15H,10,13H2,1-3H3
InChI_3D	1S/C26H23N3O4/c1-16(2)14-22-24(31)20-6-4-5-7-21(20)25(32)26(22)33-23(30)13-10-18-15-29(28-27-18)19-11-8-17(3)9-12-19/h4-9,11-12,14-15H,10,13H2,1-3H3
AuxInfo	1/0/N:23,24,22,1,2,3,4,5,6,25,7,8,26,19,9,20,12,14,13,10,11,17,21,15,16,18,27,28,29,32,30,31,33/E:(1,2)(8,9)(11,12)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d6;s7d8;d9;s10;s11;s15;s16d17;s17;d19;;s12;s20;s20;s14;s21s25;s14;d27;s9s13s28;d15;d16;d21;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:-4.4122,-7.4266,0;-3.4121,-7.5328,0;-4.8156,-6.511,0;-2.8156,-6.7234,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;-4.2288,-5.6992,0;-3.2289,-5.8067,0;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;-4.6335,-4.7847,0;-2.6337,-4.9996,0;-4.0432,-3.9715,0;-3.0433,-4.0789,0;-4.4491,-3.0576,0;-3.8606,-2.2491,0;-1.46,-3.3765,0;.8012,4.6012,0;-2.8661,-2.3545,0;-4.2665,-1.3352,0;-.2823,-1.76,0;-.8712,-2.5683,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-5.6279,-4.6793,0;-1.6395,-5.1079,0;-1.0545,-4.2906,0;-2.4544,-3.2707,0;-4.7071,-7.8304,0;-3.2106,-7.9904,0;-5.3128,-6.4584,0;-2.3183,-6.7761,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;-4.9463,-3.0048,0;.3012,4.6004,0;1.3012,4.602,0;.8004,5.1012,0;-2.9189,-2.8518,0;-2.8134,-1.8573,0;-2.3689,-2.4073,0;-3.8095,-1.1322,0;-4.7234,-1.5381,0;-4.4694,-.8782,0;-.6865,-1.4656,0;.1218,-2.0545,0;-.4671,-2.8627,0;-1.2753,-2.2739,0;
Duplicates	CHEMBL5192681_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192681_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192681_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192681_t0.sdf