CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198881 (2541830)

Formula C₃₂H₄₃N₃O₄S₃

MW 629.89

InChIKey WIBOXOFTRATSOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.62

logP 6.3081

PSA 171.46

MR 177.367

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.98688

PM7_Total_Energy_ev -6780.957

PM7_Electronic_Energy_ev -83790.13145

PM7_Dipole_Debye 2.37335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 490.36

PM7_COSMO_Volue_cubic_ang 763.33

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 3.1136556934700486

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-(4-thiomorpholinothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate

SMILES c1csc2c1c(nc(n2)SCC(=O)OC3CC(C(C(C45CCC(=O)C4C3(C(CC5)C)C)C)O)(C=C)C)N6CCSCC6

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCSCC3)c3c(n2)scc3)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3

InChI 1/C32H43N3O4S3/c1-6-30(4)17-23(31(5)19(2)7-10-32(20(3)26(30)38)11-8-22(36)25(31)32)39-24(37)18-42-29-33-27(35-12-15-40-16-13-35)21-9-14-41-28(21)34-29/h6,9,14,19-20,23,25-26,38H,1,7-8,10-13,15-18H2,2-5H3

InChI_3D 1S/C32H43N3O4S3/c1-6-30(4)17-23(31(5)19(2)7-10-32(20(3)26(30)38)11-8-22(36)25(31)32)39-24(37)18-42-29-33-27(35-12-15-40-16-13-35)21-9-14-41-28(21)34-29/h6,9,14,19-20,23,25-26,38H,1,7-8,10-13,15-18H2,2-5H3/t19-,20+,23-,25+,26+,30-,31+,32+/m1/s1

AuxInfo 1/0/N:8,28,29,30,31,9,13,11,1,14,12,16,17,2,18,19,15,32,21,22,3,7,23,10,20,24,4,5,6,25,27,26,33,34,35,36,37,38,39,41,40,42/E:(12,13)(15,16)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;;;;d8;;s7;s11;;s13;;;;s16;s17;s7;s13;;s15;s22;s9s15s24;s12s14s20s22;s20s21s23;s21;s22;s25;s27;s10;s4d6;d5s6;s4s16s17;d7;d10;s24;s10s23;s2s5;s18s19;s6s32;s1;s2;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s38;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;2.9793,5.3774,0;-2.2995,8.743,0;-1.8664,7.8417,0;-.8734,3.5032,0;3.7396,6.1061,0;3.2815,7.0542,0;.4699,7.1971,0;1.4652,7.5553,0;-.4733,6.7123,0;1.7347,-1.9958,0;-.0003,-1.9948,0;1.7342,-3.001,0;-.0008,-3,0;2.0515,5.8754,0;.2859,6.1609,0;1.8354,7.8269,0;-.014,5.7558,0;.8367,8.1737,0;-.1215,7.7093,0;2.2383,6.9118,0;1.0563,5.5171,0;-.5876,4.6445,0;1.9832,9.5707,0;-.3082,8.6917,0;1.1666,3.7706,0;-.8705,2.5032,0;;.868,1.5138,0;.8675,-1.4978,0;3.1146,4.3866,0;-1.7409,4.0007,0;-.3081,9.4973,0;-.0089,4.0058,0;2.6938,1.3169,0;.8664,-3.5082,0;-.8675,1.5032,0;2.8483,-.788,0;3.7858,.5023,0;-2.7981,8.7809,0;-2.0174,9.1559,0;-2.1485,7.4288,0;4.1646,6.3694,0;4.046,5.7109,0;3.1625,7.5398,0;3.752,7.2234,0;-.0301,7.1981,0;.3844,7.6897,0;1.2157,7.9886,0;1.8478,7.8773,0;-.8528,6.3868,0;-.8858,6.9949,0;1.9051,-1.5257,0;2.2272,-2.0824,0;-.4928,-2.0809,0;-.1701,-1.5246,0;2.2265,-2.9134,0;1.9068,-3.4702,0;-.1739,-3.4691,0;-.493,-2.912,0;1.6696,6.1982,0;-.1839,6.3319,0;2.3286,7.9091,0;-.5014,5.6441,0;1.1173,8.5875,0;-.1544,4.3949,0;-1.0209,4.8941,0;-.8372,4.2113,0;1.485,9.6129,0;2.4814,9.5284,0;2.0255,10.0689,0;-.7994,8.5983,0;.183,8.785,0;-.4015,9.1829,0;1.6656,3.8021,0;.6676,3.7391,0;1.1981,3.2716,0;-1.3704,2.5018,0;-.3705,2.5047,0;-.1442,9.9697,0;

Duplicates CHEMBL5198881

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198881.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198881.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198881.sdf

Formula	C₃₂H₄₃N₃O₄S₃
MW	629.89
InChIKey	WIBOXOFTRATSOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.62
logP	6.3081
PSA	171.46
MR	177.367
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.98688
PM7_Total_Energy_ev	-6780.957
PM7_Electronic_Energy_ev	-83790.13145
PM7_Dipole_Debye	2.37335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	490.36
PM7_COSMO_Volue_cubic_ang	763.33
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	3.1136556934700486
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-(4-thiomorpholinothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILES	c1csc2c1c(nc(n2)SCC(=O)OC3CC(C(C(C45CCC(=O)C4C3(C(CC5)C)C)C)O)(C=C)C)N6CCSCC6
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCSCC3)c3c(n2)scc3)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI	1/C32H43N3O4S3/c1-6-30(4)17-23(31(5)19(2)7-10-32(20(3)26(30)38)11-8-22(36)25(31)32)39-24(37)18-42-29-33-27(35-12-15-40-16-13-35)21-9-14-41-28(21)34-29/h6,9,14,19-20,23,25-26,38H,1,7-8,10-13,15-18H2,2-5H3
InChI_3D	1S/C32H43N3O4S3/c1-6-30(4)17-23(31(5)19(2)7-10-32(20(3)26(30)38)11-8-22(36)25(31)32)39-24(37)18-42-29-33-27(35-12-15-40-16-13-35)21-9-14-41-28(21)34-29/h6,9,14,19-20,23,25-26,38H,1,7-8,10-13,15-18H2,2-5H3/t19-,20+,23-,25+,26+,30-,31+,32+/m1/s1
AuxInfo	1/0/N:8,28,29,30,31,9,13,11,1,14,12,16,17,2,18,19,15,32,21,22,3,7,23,10,20,24,4,5,6,25,27,26,33,34,35,36,37,38,39,41,40,42/E:(12,13)(15,16)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;;;;d8;;s7;s11;;s13;;;;s16;s17;s7;s13;;s15;s22;s9s15s24;s12s14s20s22;s20s21s23;s21;s22;s25;s27;s10;s4d6;d5s6;s4s16s17;d7;d10;s24;s10s23;s2s5;s18s19;s6s32;s1;s2;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s38;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;2.9793,5.3774,0;-2.2995,8.743,0;-1.8664,7.8417,0;-.8734,3.5032,0;3.7396,6.1061,0;3.2815,7.0542,0;.4699,7.1971,0;1.4652,7.5553,0;-.4733,6.7123,0;1.7347,-1.9958,0;-.0003,-1.9948,0;1.7342,-3.001,0;-.0008,-3,0;2.0515,5.8754,0;.2859,6.1609,0;1.8354,7.8269,0;-.014,5.7558,0;.8367,8.1737,0;-.1215,7.7093,0;2.2383,6.9118,0;1.0563,5.5171,0;-.5876,4.6445,0;1.9832,9.5707,0;-.3082,8.6917,0;1.1666,3.7706,0;-.8705,2.5032,0;;.868,1.5138,0;.8675,-1.4978,0;3.1146,4.3866,0;-1.7409,4.0007,0;-.3081,9.4973,0;-.0089,4.0058,0;2.6938,1.3169,0;.8664,-3.5082,0;-.8675,1.5032,0;2.8483,-.788,0;3.7858,.5023,0;-2.7981,8.7809,0;-2.0174,9.1559,0;-2.1485,7.4288,0;4.1646,6.3694,0;4.046,5.7109,0;3.1625,7.5398,0;3.752,7.2234,0;-.0301,7.1981,0;.3844,7.6897,0;1.2157,7.9886,0;1.8478,7.8773,0;-.8528,6.3868,0;-.8858,6.9949,0;1.9051,-1.5257,0;2.2272,-2.0824,0;-.4928,-2.0809,0;-.1701,-1.5246,0;2.2265,-2.9134,0;1.9068,-3.4702,0;-.1739,-3.4691,0;-.493,-2.912,0;1.6696,6.1982,0;-.1839,6.3319,0;2.3286,7.9091,0;-.5014,5.6441,0;1.1173,8.5875,0;-.1544,4.3949,0;-1.0209,4.8941,0;-.8372,4.2113,0;1.485,9.6129,0;2.4814,9.5284,0;2.0255,10.0689,0;-.7994,8.5983,0;.183,8.785,0;-.4015,9.1829,0;1.6656,3.8021,0;.6676,3.7391,0;1.1981,3.2716,0;-1.3704,2.5018,0;-.3705,2.5047,0;-.1442,9.9697,0;
Duplicates	CHEMBL5198881
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198881.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198881.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198881.sdf