CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188975_t0 (2530989)

Formula C₂₇H₂₈N₆O₄S

MW 532.62

InChIKey JRDCMCGXAMAUNZ-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 71

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 3.04

logP 3.7988

PSA 150.45

MR 149.702

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.14721

PM7_Total_Energy_ev -6168.6456

PM7_Electronic_Energy_ev -56972.88229

PM7_Dipole_Debye 5.04598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -1.42

PM7_COSMO_Area_square_ang 518.64

PM7_COSMO_Volue_cubic_ang 598.27

PM7_Electron_Affinity_ev 1.42

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.188

PM7_Global_Hardness_ev 3.594

PM7_Global_Softness_ev 0.27824151363383415

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -0.8985

PM7_Electrophilicity_ev 3.4975230940456314

OPENEYE_Name 7-[6-(cyclobutoxy)-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)OC6CCC6

Canonical_SMILES C=CC(=O)N1CCC[C@H](C1)NC(=O)c1sc2c3c1[nH]c(=O)n(c3ccn2)c1cnc(cc1C)OC1CCC1

InChI 1/C27H28N6O4S/c1-3-21(34)32-11-5-6-16(14-32)30-25(35)24-23-22-18(9-10-28-26(22)38-24)33(27(36)31-23)19-13-29-20(12-15(19)2)37-17-7-4-8-17/h3,9-10,12-13,16-17H,1,4-8,11,14H2,2H3,(H,30,35)(H,31,36)/f/h30-31H

InChI_3D 1S/C27H28N6O4S/c1-3-21(34)32-11-5-6-16(14-32)30-25(35)24-23-22-18(9-10-28-26(22)38-24)33(27(36)31-23)19-13-29-20(12-15(19)2)37-17-7-4-8-17/h3,9-10,12-13,16-17H,1,4-8,11,14H2,2H3,(H,30,35)(H,31,36)/t16-/m1/s1

AuxInfo 1/1/N:14,27,15,18,19,20,21,22,1,3,23,2,4,24,6,25,26,7,8,11,17,5,9,10,16,12,13,29,28,33,30,32,31,36,35,34,37,38/E:(7,8)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;s1d5;d4s6;s5;d9;s2;s5;;;d14;s10;s15;;;s19;s18;s18;s19;;s20s24;s21s22;s6;s4d11;s3d12;s9s13;s7s8s13;s17s23s24;s16s25;d13;d16;d17;s11s26;s10s12;s1;s2;s3;s4;s14;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;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;1.3462,-7.8749,0;5.359,6.8051,0;5.2563,5.8104,0;2.2129,-7.376,0;.8473,-7.0083,0;4.5429,7.3921,0;3.5298,5.9836,0;4.3459,5.3966,0;1.7139,-6.5093,0;4.3247,-2.265,0;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;2.5805,-6.0104,0;.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;.9129,-8.1244,0;1.5957,-8.3082,0;5.84,6.6687,0;5.5764,7.2554,0;5.38,5.326,0;5.7549,5.8472,0;2.4623,-7.8093,0;2.6462,-7.1265,0;.5978,-6.575,0;.414,-7.2578,0;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;1.4644,-6.076,0;4.0765,-1.831,0;4.5729,-2.6991,0;4.7587,-2.0168,0;3.9176,1.2517,0;2.6126,4.3088,0;

Duplicates CHEMBL5188975_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188975_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188975_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188975_t0.sdf

Formula	C₂₇H₂₈N₆O₄S
MW	532.62
InChIKey	JRDCMCGXAMAUNZ-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	71
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	3.04
logP	3.7988
PSA	150.45
MR	149.702
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.14721
PM7_Total_Energy_ev	-6168.6456
PM7_Electronic_Energy_ev	-56972.88229
PM7_Dipole_Debye	5.04598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-1.42
PM7_COSMO_Area_square_ang	518.64
PM7_COSMO_Volue_cubic_ang	598.27
PM7_Electron_Affinity_ev	1.42
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.188
PM7_Global_Hardness_ev	3.594
PM7_Global_Softness_ev	0.27824151363383415
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-0.8985
PM7_Electrophilicity_ev	3.4975230940456314
OPENEYE_Name	7-[6-(cyclobutoxy)-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)OC6CCC6
Canonical_SMILES	C=CC(=O)N1CCC[C@H](C1)NC(=O)c1sc2c3c1[nH]c(=O)n(c3ccn2)c1cnc(cc1C)OC1CCC1
InChI	1/C27H28N6O4S/c1-3-21(34)32-11-5-6-16(14-32)30-25(35)24-23-22-18(9-10-28-26(22)38-24)33(27(36)31-23)19-13-29-20(12-15(19)2)37-17-7-4-8-17/h3,9-10,12-13,16-17H,1,4-8,11,14H2,2H3,(H,30,35)(H,31,36)/f/h30-31H
InChI_3D	1S/C27H28N6O4S/c1-3-21(34)32-11-5-6-16(14-32)30-25(35)24-23-22-18(9-10-28-26(22)38-24)33(27(36)31-23)19-13-29-20(12-15(19)2)37-17-7-4-8-17/h3,9-10,12-13,16-17H,1,4-8,11,14H2,2H3,(H,30,35)(H,31,36)/t16-/m1/s1
AuxInfo	1/1/N:14,27,15,18,19,20,21,22,1,3,23,2,4,24,6,25,26,7,8,11,17,5,9,10,16,12,13,29,28,33,30,32,31,36,35,34,37,38/E:(7,8)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;s1d5;d4s6;s5;d9;s2;s5;;;d14;s10;s15;;;s19;s18;s18;s19;;s20s24;s21s22;s6;s4d11;s3d12;s9s13;s7s8s13;s17s23s24;s16s25;d13;d16;d17;s11s26;s10s12;s1;s2;s3;s4;s14;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;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;1.3462,-7.8749,0;5.359,6.8051,0;5.2563,5.8104,0;2.2129,-7.376,0;.8473,-7.0083,0;4.5429,7.3921,0;3.5298,5.9836,0;4.3459,5.3966,0;1.7139,-6.5093,0;4.3247,-2.265,0;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;2.5805,-6.0104,0;.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;.9129,-8.1244,0;1.5957,-8.3082,0;5.84,6.6687,0;5.5764,7.2554,0;5.38,5.326,0;5.7549,5.8472,0;2.4623,-7.8093,0;2.6462,-7.1265,0;.5978,-6.575,0;.414,-7.2578,0;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;1.4644,-6.076,0;4.0765,-1.831,0;4.5729,-2.6991,0;4.7587,-2.0168,0;3.9176,1.2517,0;2.6126,4.3088,0;
Duplicates	CHEMBL5188975_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188975_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188975_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188975_t0.sdf