CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185904_p0 (2527721)

Formula C₃₃H₄₈N₄O₄S₂

MW 628.89

InChIKey FPXVMWFGXGMBRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 11

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 5.71

logP 5.6877

PSA 149.4

MR 176.658

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.92126

PM7_Total_Energy_ev -6980.36868

PM7_Electronic_Energy_ev -88728.62016

PM7_Dipole_Debye 3.1359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 502.29

PM7_COSMO_Volue_cubic_ang 794.72

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -4.7125

PM7_Electronigativity_ev 4.7125

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 2.953538535709536

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-[2-(dimethylamino)ethyl-methyl-amino]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)N(C)CCN(C)C

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N(CCN(C)C)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/C33H48N4O4S2/c1-9-31(4)18-24(32(5)20(2)10-13-33(21(3)27(31)40)14-11-23(38)26(32)33)41-25(39)19-43-30-34-28(37(8)16-15-36(6)7)22-12-17-42-29(22)35-30/h9,12,17,20-21,24,26-27,40H,1,10-11,13-16,18-19H2,2-8H3

InChI_3D 1S/C33H48N4O4S2/c1-9-31(4)18-24(32(5)20(2)10-13-33(21(3)27(31)40)14-11-23(38)26(32)33)41-25(39)19-43-30-34-28(37(8)16-15-36(6)7)22-12-17-42-29(22)35-30/h9,12,17,20-21,24,26-27,40H,1,10-11,13-16,18-19H2,2-8H3/t20-,21+,24-,26+,27+,31-,32+,33+/m1/s1

AuxInfo 1/0/N:8,24,25,26,27,29,30,28,9,13,11,1,14,12,33,32,2,15,31,17,18,3,7,19,10,16,20,4,5,6,21,23,22,34,35,37,36,38,39,40,41,42,43/E:(6,7)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;;;;d8;;s7;s11;;s13;;s7;s13;;s15;s18;s9s15s20;s12s14s16s18;s16s17s19;s17;s18;s21;s23;;;;s10;;s32;s4d6;d5s6;s4s28s32;s29s30s33;d7;d10;s20;s10s19;s2s5;s6s31;s1;s2;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;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;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;1.7332,-1.9983,0;-1.7319,-3.9964,0;-2.5971,-2.496,0;-.8705,2.5032,0;.0012,-1.9973,0;-.8651,-2.4969,0;;.868,1.5138,0;.8675,-1.4978,0;-1.7314,-2.9964,0;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;1.6696,6.1982,0;-.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;1.9835,-1.5654,0;1.483,-2.4311,0;2.1661,-2.2485,0;-1.2319,-3.9967,0;-2.2319,-3.9962,0;-1.7322,-4.4964,0;-2.8474,-2.9289,0;-2.3469,-2.0631,0;-3.03,-2.2458,0;-1.3704,2.5018,0;-.3705,2.5047,0;-.2486,-1.5642,0;.251,-2.4305,0;-.6153,-2.93,0;-1.1149,-2.0638,0;-.1442,9.9697,0;

Duplicates CHEMBL5185904_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185904_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185904_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185904_p0.sdf

Formula	C₃₃H₄₈N₄O₄S₂
MW	628.89
InChIKey	FPXVMWFGXGMBRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	11
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	5.71
logP	5.6877
PSA	149.4
MR	176.658
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.92126
PM7_Total_Energy_ev	-6980.36868
PM7_Electronic_Energy_ev	-88728.62016
PM7_Dipole_Debye	3.1359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	502.29
PM7_COSMO_Volue_cubic_ang	794.72
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-4.7125
PM7_Electronigativity_ev	4.7125
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	2.953538535709536
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-[2-(dimethylamino)ethyl-methyl-amino]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)N(C)CCN(C)C
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N(CCN(C)C)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/C33H48N4O4S2/c1-9-31(4)18-24(32(5)20(2)10-13-33(21(3)27(31)40)14-11-23(38)26(32)33)41-25(39)19-43-30-34-28(37(8)16-15-36(6)7)22-12-17-42-29(22)35-30/h9,12,17,20-21,24,26-27,40H,1,10-11,13-16,18-19H2,2-8H3
InChI_3D	1S/C33H48N4O4S2/c1-9-31(4)18-24(32(5)20(2)10-13-33(21(3)27(31)40)14-11-23(38)26(32)33)41-25(39)19-43-30-34-28(37(8)16-15-36(6)7)22-12-17-42-29(22)35-30/h9,12,17,20-21,24,26-27,40H,1,10-11,13-16,18-19H2,2-8H3/t20-,21+,24-,26+,27+,31-,32+,33+/m1/s1
AuxInfo	1/0/N:8,24,25,26,27,29,30,28,9,13,11,1,14,12,33,32,2,15,31,17,18,3,7,19,10,16,20,4,5,6,21,23,22,34,35,37,36,38,39,40,41,42,43/E:(6,7)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;;;;d8;;s7;s11;;s13;;s7;s13;;s15;s18;s9s15s20;s12s14s16s18;s16s17s19;s17;s18;s21;s23;;;;s10;;s32;s4d6;d5s6;s4s28s32;s29s30s33;d7;d10;s20;s10s19;s2s5;s6s31;s1;s2;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;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;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;1.7332,-1.9983,0;-1.7319,-3.9964,0;-2.5971,-2.496,0;-.8705,2.5032,0;.0012,-1.9973,0;-.8651,-2.4969,0;;.868,1.5138,0;.8675,-1.4978,0;-1.7314,-2.9964,0;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;1.6696,6.1982,0;-.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;1.9835,-1.5654,0;1.483,-2.4311,0;2.1661,-2.2485,0;-1.2319,-3.9967,0;-2.2319,-3.9962,0;-1.7322,-4.4964,0;-2.8474,-2.9289,0;-2.3469,-2.0631,0;-3.03,-2.2458,0;-1.3704,2.5018,0;-.3705,2.5047,0;-.2486,-1.5642,0;.251,-2.4305,0;-.6153,-2.93,0;-1.1149,-2.0638,0;-.1442,9.9697,0;
Duplicates	CHEMBL5185904_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185904_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185904_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185904_p0.sdf