CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193500_p0 (2536002)

Formula C₃₃H₄₆N₄O₄S₂

MW 626.87

InChIKey BDLXRKWYZQBTCK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.14

logP 5.4446

PSA 149.4

MR 181.394

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.68978

PM7_Total_Energy_ev -6953.15191

PM7_Electronic_Energy_ev -87802.99156

PM7_Dipole_Debye 5.53015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 497.7

PM7_COSMO_Volue_cubic_ang 763.3

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 3.1762258322237016

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-(4-methylpiperazin-1-yl)thieno[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)N6CCN(CC6)C

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCN(CC3)C)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/C33H46N4O4S2/c1-7-31(4)18-24(32(5)20(2)8-11-33(21(3)27(31)40)12-9-23(38)26(32)33)41-25(39)19-43-30-34-28(22-10-17-42-29(22)35-30)37-15-13-36(6)14-16-37/h7,10,17,20-21,24,26-27,40H,1,8-9,11-16,18-19H2,2-6H3

InChI_3D 1S/C33H46N4O4S2/c1-7-31(4)18-24(32(5)20(2)8-11-33(21(3)27(31)40)12-9-23(38)26(32)33)41-25(39)19-43-30-34-28(22-10-17-42-29(22)35-30)37-15-13-36(6)14-16-37/h7,10,17,20-21,24,26-27,40H,1,8-9,11-16,18-19H2,2-6H3/t20-,21+,24-,26+,27+,31-,32+,33+/m1/s1

AuxInfo 1/0/N:8,28,29,30,31,32,9,13,11,1,14,12,18,19,16,17,2,15,33,21,22,3,7,23,10,20,24,4,5,6,25,27,26,34,35,37,36,38,39,40,41,42,43/E:(13,14)(15,16)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18s19s32;d7;d10;s24;s10s23;s2s5;s6s33;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;s32;s33;s33;s40;/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;1.7346,-1.9959,0;-.0002,-1.9949,0;1.7341,-3.001,0;-.0007,-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;.8659,-4.508,0;-.8705,2.5032,0;;.868,1.5138,0;.8675,-1.4978,0;.8664,-3.508,0;3.1146,4.3866,0;-1.7409,4.0007,0;-.3081,9.4973,0;-.0089,4.0058,0;2.6938,1.3169,0;-.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;1.905,-1.5258,0;2.2271,-2.0825,0;-.4927,-2.0811,0;-.1701,-1.5247,0;2.2264,-2.9134,0;1.9067,-3.4702,0;-.1738,-3.4691,0;-.4929,-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;1.3659,-4.5083,0;.3659,-4.5077,0;.8657,-5.008,0;-1.3704,2.5018,0;-.3705,2.5047,0;-.1442,9.9697,0;

Duplicates CHEMBL5193500_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193500_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193500_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193500_p0.sdf

Formula	C₃₃H₄₆N₄O₄S₂
MW	626.87
InChIKey	BDLXRKWYZQBTCK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.14
logP	5.4446
PSA	149.4
MR	181.394
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.68978
PM7_Total_Energy_ev	-6953.15191
PM7_Electronic_Energy_ev	-87802.99156
PM7_Dipole_Debye	5.53015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	497.7
PM7_COSMO_Volue_cubic_ang	763.3
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	3.1762258322237016
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-(4-methylpiperazin-1-yl)thieno[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)N6CCN(CC6)C
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCN(CC3)C)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/C33H46N4O4S2/c1-7-31(4)18-24(32(5)20(2)8-11-33(21(3)27(31)40)12-9-23(38)26(32)33)41-25(39)19-43-30-34-28(22-10-17-42-29(22)35-30)37-15-13-36(6)14-16-37/h7,10,17,20-21,24,26-27,40H,1,8-9,11-16,18-19H2,2-6H3
InChI_3D	1S/C33H46N4O4S2/c1-7-31(4)18-24(32(5)20(2)8-11-33(21(3)27(31)40)12-9-23(38)26(32)33)41-25(39)19-43-30-34-28(22-10-17-42-29(22)35-30)37-15-13-36(6)14-16-37/h7,10,17,20-21,24,26-27,40H,1,8-9,11-16,18-19H2,2-6H3/t20-,21+,24-,26+,27+,31-,32+,33+/m1/s1
AuxInfo	1/0/N:8,28,29,30,31,32,9,13,11,1,14,12,18,19,16,17,2,15,33,21,22,3,7,23,10,20,24,4,5,6,25,27,26,34,35,37,36,38,39,40,41,42,43/E:(13,14)(15,16)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18s19s32;d7;d10;s24;s10s23;s2s5;s6s33;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;s32;s33;s33;s40;/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;1.7346,-1.9959,0;-.0002,-1.9949,0;1.7341,-3.001,0;-.0007,-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;.8659,-4.508,0;-.8705,2.5032,0;;.868,1.5138,0;.8675,-1.4978,0;.8664,-3.508,0;3.1146,4.3866,0;-1.7409,4.0007,0;-.3081,9.4973,0;-.0089,4.0058,0;2.6938,1.3169,0;-.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;1.905,-1.5258,0;2.2271,-2.0825,0;-.4927,-2.0811,0;-.1701,-1.5247,0;2.2264,-2.9134,0;1.9067,-3.4702,0;-.1738,-3.4691,0;-.4929,-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;1.3659,-4.5083,0;.3659,-4.5077,0;.8657,-5.008,0;-1.3704,2.5018,0;-.3705,2.5047,0;-.1442,9.9697,0;
Duplicates	CHEMBL5193500_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193500_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193500_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193500_p0.sdf