CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197092_t0 (2539945)

Formula C₂₇H₃₀N₆O₃S

MW 518.63

InChIKey WDJRRCPOLBBDDS-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.1

logP 4.066

PSA 141.22

MR 150.29

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.2551

PM7_Total_Energy_ev -5901.65758

PM7_Electronic_Energy_ev -55142.39443

PM7_Dipole_Debye 3.39273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -1.396

PM7_COSMO_Area_square_ang 513.79

PM7_COSMO_Volue_cubic_ang 607.13

PM7_Electron_Affinity_ev 1.396

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -4.994

PM7_Electronigativity_ev 4.994

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 3.4658193440800447

OPENEYE_Name 7-(6-isobutyl-4-methyl-3-pyridyl)-6-oxo-~{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 c1cnc2c3c1N(C(=O)Nc3c(s2)C(=O)NC4CCCN(C4)C(=O)C=C)c5cnc(cc5C)CC(C)C

Canonical_SMILES C=CC(=O)N1CCC[C@H](C1)NC(=O)c1sc2c3c1[nH]c(=O)n(c3ccn2)c1cnc(cc1C)CC(C)C

InChI 1/C27H30N6O3S/c1-5-21(34)32-10-6-7-17(14-32)30-25(35)24-23-22-19(8-9-28-26(22)37-24)33(27(36)31-23)20-13-29-18(11-15(2)3)12-16(20)4/h5,8-9,12-13,15,17H,1,6-7,10-11,14H2,2-4H3,(H,30,35)(H,31,36)/f/h30-31H

InChI_3D 1S/C27H30N6O3S/c1-5-21(34)32-10-6-7-17(14-32)30-25(35)24-23-22-19(8-9-28-26(22)37-24)33(27(36)31-23)20-13-29-18(11-15(2)3)12-16(20)4/h5,8-9,12-13,15,17H,1,6-7,10-11,14H2,2-4H3,(H,30,35)(H,31,36)/t17-/m1/s1

AuxInfo 1/1/N:14,24,25,23,15,18,19,1,3,20,26,2,4,21,27,6,22,11,7,8,17,5,9,10,16,12,13,29,28,33,30,32,31,36,35,34,37/E:(2,3)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;s1d5;d4s6;s5;d9;s2;s5;;;d14;s10;s15;;s18;s18;;s19s21;s6;;;s11;s24s25s26;s4d11;s3d12;s9s13;s7s8s13;s17s20s21;s16s22;d13;d16;d17;s10s12;s1;s2;s3;s4;s14;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s30;s33;/rC:.8707,-.4993,0;3.4553,-3.7614,0;;1.7215,-2.7542,0;1.7393,1.0052,0;3.4566,-2.7614,0;1.7371,0,0;2.5941,-2.2553,0;2.6132,1.498,0;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;4.3247,-2.265,0;3.5802,-6.2616,0;2.579,-7.2604,0;2.5815,-5.2604,0;2.5802,-6.2604,0;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;.8761,2.5245,0;.8712,-.9993,0;3.8876,-4.0126,0;-.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;4.0765,-1.831,0;4.5729,-2.6991,0;4.7587,-2.0168,0;3.5809,-5.7616,0;3.5796,-6.7616,0;4.0802,-6.2622,0;3.079,-7.261,0;2.079,-7.2598,0;2.5784,-7.7604,0;2.0815,-5.2598,0;3.0815,-5.261,0;2.0802,-6.2598,0;3.9176,1.2517,0;2.6126,4.3088,0;

Duplicates CHEMBL5197092_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197092_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197092_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197092_t0.sdf

Formula	C₂₇H₃₀N₆O₃S
MW	518.63
InChIKey	WDJRRCPOLBBDDS-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.1
logP	4.066
PSA	141.22
MR	150.29
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.2551
PM7_Total_Energy_ev	-5901.65758
PM7_Electronic_Energy_ev	-55142.39443
PM7_Dipole_Debye	3.39273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-1.396
PM7_COSMO_Area_square_ang	513.79
PM7_COSMO_Volue_cubic_ang	607.13
PM7_Electron_Affinity_ev	1.396
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-4.994
PM7_Electronigativity_ev	4.994
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	3.4658193440800447
OPENEYE_Name	7-(6-isobutyl-4-methyl-3-pyridyl)-6-oxo-~{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	c1cnc2c3c1N(C(=O)Nc3c(s2)C(=O)NC4CCCN(C4)C(=O)C=C)c5cnc(cc5C)CC(C)C
Canonical_SMILES	C=CC(=O)N1CCC[C@H](C1)NC(=O)c1sc2c3c1[nH]c(=O)n(c3ccn2)c1cnc(cc1C)CC(C)C
InChI	1/C27H30N6O3S/c1-5-21(34)32-10-6-7-17(14-32)30-25(35)24-23-22-19(8-9-28-26(22)37-24)33(27(36)31-23)20-13-29-18(11-15(2)3)12-16(20)4/h5,8-9,12-13,15,17H,1,6-7,10-11,14H2,2-4H3,(H,30,35)(H,31,36)/f/h30-31H
InChI_3D	1S/C27H30N6O3S/c1-5-21(34)32-10-6-7-17(14-32)30-25(35)24-23-22-19(8-9-28-26(22)37-24)33(27(36)31-23)20-13-29-18(11-15(2)3)12-16(20)4/h5,8-9,12-13,15,17H,1,6-7,10-11,14H2,2-4H3,(H,30,35)(H,31,36)/t17-/m1/s1
AuxInfo	1/1/N:14,24,25,23,15,18,19,1,3,20,26,2,4,21,27,6,22,11,7,8,17,5,9,10,16,12,13,29,28,33,30,32,31,36,35,34,37/E:(2,3)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;s1d5;d4s6;s5;d9;s2;s5;;;d14;s10;s15;;s18;s18;;s19s21;s6;;;s11;s24s25s26;s4d11;s3d12;s9s13;s7s8s13;s17s20s21;s16s22;d13;d16;d17;s10s12;s1;s2;s3;s4;s14;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s30;s33;/rC:.8707,-.4993,0;3.4553,-3.7614,0;;1.7215,-2.7542,0;1.7393,1.0052,0;3.4566,-2.7614,0;1.7371,0,0;2.5941,-2.2553,0;2.6132,1.498,0;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;4.3247,-2.265,0;3.5802,-6.2616,0;2.579,-7.2604,0;2.5815,-5.2604,0;2.5802,-6.2604,0;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;.8761,2.5245,0;.8712,-.9993,0;3.8876,-4.0126,0;-.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;4.0765,-1.831,0;4.5729,-2.6991,0;4.7587,-2.0168,0;3.5809,-5.7616,0;3.5796,-6.7616,0;4.0802,-6.2622,0;3.079,-7.261,0;2.079,-7.2598,0;2.5784,-7.7604,0;2.0815,-5.2598,0;3.0815,-5.261,0;2.0802,-6.2598,0;3.9176,1.2517,0;2.6126,4.3088,0;
Duplicates	CHEMBL5197092_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197092_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197092_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197092_t0.sdf