CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188835_t0 (2530836)

Formula C₂₈H₂₄N₆O₄S

MW 540.6

InChIKey FWYWXWNSDMWBIN-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.33

logP 4.3514

PSA 150.45

MR 152.453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.56119

PM7_Total_Energy_ev -6237.08611

PM7_Electronic_Energy_ev -56224.09885

PM7_Dipole_Debye 4.93199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 523.02

PM7_COSMO_Volue_cubic_ang 602.61

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 7.159

PM7_Global_Hardness_ev 3.5795

PM7_Global_Softness_ev 0.27936862690319875

PM7_Chemical_Potential_ev -5.0965

PM7_Electronigativity_ev 5.0965

PM7_Back_Donation_Energy_ev -0.894875

PM7_Electrophilicity_ev 3.6282039740187177

OPENEYE_Name 6-oxo-7-(6-phenoxy-3-pyridyl)-~{N}-[(3~{R})-1-prop-2-enoyl-3-piperidyl]-2-thia-5,7,11-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

SMILES c1ccc(cc1)Oc2ccc(cn2)N3c4ccnc5c4c(c(s5)C(=O)NC6CCCN(C6)C(=O)C=C)NC3=O

Canonical_SMILES C=CC(=O)N1CCC[C@H](C1)NC(=O)c1sc2c3c1[nH]c(=O)n(c3ccn2)c1ccc(nc1)Oc1ccccc1

InChI 1/C28H24N6O4S/c1-2-22(35)33-14-6-7-17(16-33)31-26(36)25-24-23-20(12-13-29-27(23)39-25)34(28(37)32-24)18-10-11-21(30-15-18)38-19-8-4-3-5-9-19/h2-5,8-13,15,17H,1,6-7,14,16H2,(H,31,36)(H,32,37)/f/h31-32H

InChI_3D 1S/C28H24N6O4S/c1-2-22(35)33-14-6-7-17(16-33)31-26(36)25-24-23-20(12-13-29-27(23)39-25)34(28(37)32-24)18-10-11-21(30-15-18)38-19-8-4-3-5-9-19/h2-5,8-13,15,17H,1,6-7,14,16H2,(H,31,36)(H,32,37)/t17-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,24,25,5,6,4,7,8,9,26,10,27,28,12,15,13,17,23,11,14,16,22,18,19,30,29,34,31,33,32,37,36,35,38,39/E:(4,5)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;s4d10;s8d11;s11;d5s6;d14;s7;s11;;;d20;s16;s21;;s24;s24;;s25s27;s10d17;s9d18;s14s19;s12s13s19;s23s26s27;s22s28;d19;d22;d23;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s34;/rC:-.0275,-6.7624,0;-.0291,-5.7624,0;.8365,-7.266,0;3.4566,-2.7614,0;.842,-5.2609,0;1.7077,-6.7645,0;3.4553,-3.7614,0;.8707,-.4993,0;;1.7214,-2.7542,0;1.7393,1.0052,0;2.5941,-2.2553,0;1.7371,0,0;2.6132,1.498,0;1.7148,-5.7593,0;2.6262,2.5061,0;2.5827,-4.2604,0;.8707,1.5184,0;3.4805,-.0074,0;2.1004,9.1471,0;2.9122,8.5632,0;3.3415,3.2049,0;2.8124,7.5682,0;5.359,6.8051,0;5.2563,5.8104,0;4.5429,7.3921,0;3.5298,5.9836,0;4.3459,5.3966,0;1.7113,-3.7593,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.6242,6.9843,0;3.094,4.1738,0;4.3437,-.5123,0;4.3044,2.9348,0;1.9008,7.1571,0;2.5815,-5.2604,0;.8761,2.5245,0;-.4608,-7.0119,0;-.4622,-5.5125,0;.8352,-7.766,0;3.8906,-2.5132,0;.8411,-4.7609,0;2.1396,-7.0163,0;3.8876,-4.0126,0;.8712,-.9993,0;-.4326,-.2506,0;1.2902,-2.5012,0;2.1502,9.6446,0;1.6446,8.9416,0;3.368,8.7688,0;5.84,6.6687,0;5.5764,7.2554,0;5.38,5.326,0;5.7549,5.8472,0;4.9016,7.7404,0;4.263,7.8064,0;3.048,6.1172,0;3.3137,5.5327,0;4.6282,4.984,0;3.9176,1.2517,0;2.6126,4.3088,0;

Duplicates CHEMBL5188835_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188835_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188835_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188835_t0.sdf

Formula	C₂₈H₂₄N₆O₄S
MW	540.6
InChIKey	FWYWXWNSDMWBIN-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.33
logP	4.3514
PSA	150.45
MR	152.453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.56119
PM7_Total_Energy_ev	-6237.08611
PM7_Electronic_Energy_ev	-56224.09885
PM7_Dipole_Debye	4.93199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	523.02
PM7_COSMO_Volue_cubic_ang	602.61
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	7.159
PM7_Global_Hardness_ev	3.5795
PM7_Global_Softness_ev	0.27936862690319875
PM7_Chemical_Potential_ev	-5.0965
PM7_Electronigativity_ev	5.0965
PM7_Back_Donation_Energy_ev	-0.894875
PM7_Electrophilicity_ev	3.6282039740187177
OPENEYE_Name	6-oxo-7-(6-phenoxy-3-pyridyl)-~{N}-[(3~{R})-1-prop-2-enoyl-3-piperidyl]-2-thia-5,7,11-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cn2)N3c4ccnc5c4c(c(s5)C(=O)NC6CCCN(C6)C(=O)C=C)NC3=O
Canonical_SMILES	C=CC(=O)N1CCC[C@H](C1)NC(=O)c1sc2c3c1[nH]c(=O)n(c3ccn2)c1ccc(nc1)Oc1ccccc1
InChI	1/C28H24N6O4S/c1-2-22(35)33-14-6-7-17(16-33)31-26(36)25-24-23-20(12-13-29-27(23)39-25)34(28(37)32-24)18-10-11-21(30-15-18)38-19-8-4-3-5-9-19/h2-5,8-13,15,17H,1,6-7,14,16H2,(H,31,36)(H,32,37)/f/h31-32H
InChI_3D	1S/C28H24N6O4S/c1-2-22(35)33-14-6-7-17(16-33)31-26(36)25-24-23-20(12-13-29-27(23)39-25)34(28(37)32-24)18-10-11-21(30-15-18)38-19-8-4-3-5-9-19/h2-5,8-13,15,17H,1,6-7,14,16H2,(H,31,36)(H,32,37)/t17-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,24,25,5,6,4,7,8,9,26,10,27,28,12,15,13,17,23,11,14,16,22,18,19,30,29,34,31,33,32,37,36,35,38,39/E:(4,5)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;s4d10;s8d11;s11;d5s6;d14;s7;s11;;;d20;s16;s21;;s24;s24;;s25s27;s10d17;s9d18;s14s19;s12s13s19;s23s26s27;s22s28;d19;d22;d23;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s34;/rC:-.0275,-6.7624,0;-.0291,-5.7624,0;.8365,-7.266,0;3.4566,-2.7614,0;.842,-5.2609,0;1.7077,-6.7645,0;3.4553,-3.7614,0;.8707,-.4993,0;;1.7214,-2.7542,0;1.7393,1.0052,0;2.5941,-2.2553,0;1.7371,0,0;2.6132,1.498,0;1.7148,-5.7593,0;2.6262,2.5061,0;2.5827,-4.2604,0;.8707,1.5184,0;3.4805,-.0074,0;2.1004,9.1471,0;2.9122,8.5632,0;3.3415,3.2049,0;2.8124,7.5682,0;5.359,6.8051,0;5.2563,5.8104,0;4.5429,7.3921,0;3.5298,5.9836,0;4.3459,5.3966,0;1.7113,-3.7593,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.6242,6.9843,0;3.094,4.1738,0;4.3437,-.5123,0;4.3044,2.9348,0;1.9008,7.1571,0;2.5815,-5.2604,0;.8761,2.5245,0;-.4608,-7.0119,0;-.4622,-5.5125,0;.8352,-7.766,0;3.8906,-2.5132,0;.8411,-4.7609,0;2.1396,-7.0163,0;3.8876,-4.0126,0;.8712,-.9993,0;-.4326,-.2506,0;1.2902,-2.5012,0;2.1502,9.6446,0;1.6446,8.9416,0;3.368,8.7688,0;5.84,6.6687,0;5.5764,7.2554,0;5.38,5.326,0;5.7549,5.8472,0;4.9016,7.7404,0;4.263,7.8064,0;3.048,6.1172,0;3.3137,5.5327,0;4.6282,4.984,0;3.9176,1.2517,0;2.6126,4.3088,0;
Duplicates	CHEMBL5188835_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188835_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188835_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188835_t0.sdf