CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196037_p0 (2538798)

Formula C₃₃H₄₆N₄O₄S₂

MW 626.87

InChIKey ZMIMCFNHFDNLMV-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 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.25

logP 5.8834

PSA 158.19

MR 181.3

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.66555

PM7_Total_Energy_ev -6953.35717

PM7_Electronic_Energy_ev -84369.66466

PM7_Dipole_Debye 4.82798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 522.66

PM7_COSMO_Volue_cubic_ang 766

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 2.8536338658358744

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-[(1~{R})-1,4-diazepan-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)N6CCCNCC6

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc3sccc3c(n2)N2CCNCCC2)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3

InChI 1/C33H46N4O4S2/c1-6-31(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)19-43-30-35-28(22-10-17-42-29(22)36-30)37-15-7-13-34-14-16-37/h6,10,17,20-21,24,26-27,34,40H,1,7-9,11-16,18-19H2,2-5H3

InChI_3D 1S/C33H46N4O4S2/c1-6-31(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)19-43-30-35-28(22-10-17-42-29(22)36-30)37-15-7-13-34-14-16-37/h6,10,17,20-21,24,26-27,34,40H,1,7-9,11-16,18-19H2,2-5H3/t20-,21+,24-,26+,27+,31-,32+,33+/m1/s1

AuxInfo 1/0/N:8,29,30,31,32,9,15,13,11,1,14,12,17,19,18,20,2,16,33,22,23,3,7,24,10,21,25,4,5,6,26,28,27,36,34,35,37,38,39,40,41,42,43/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;;;;d8;;s7;s11;;s13;;;s15;s15;;s19;s7;s13;;s16;s23;s9s16s25;s12s14s21s23;s21s22s24;s22;s23;s26;s28;s10;s4d6;d5s6;s17s19;s4s18s20;d7;d10;s25;s10s24;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;s20;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s36;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;-.2576,-2.9084,0;-.4733,6.7123,0;.3699,-3.6958,0;-.0379,-1.9296,0;1.9986,-2.9129,0;1.7749,-1.9318,0;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;1.3699,-3.6994,0;.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;-.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;-.5689,-3.2996,0;-.7086,-2.6925,0;-.8528,6.3868,0;-.8858,6.9949,0;.48,-4.1835,0;-.0808,-3.9121,0;-.5379,-1.9302,0;-.1485,-1.442,0;2.4492,-2.6962,0;2.3101,-3.3041,0;1.8853,-1.4441,0;2.2749,-1.9314,0;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;1.5858,-4.1504,0;-.1442,9.9697,0;

Duplicates CHEMBL5196037_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196037_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196037_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196037_p0.sdf

Formula	C₃₃H₄₆N₄O₄S₂
MW	626.87
InChIKey	ZMIMCFNHFDNLMV-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	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.25
logP	5.8834
PSA	158.19
MR	181.3
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.66555
PM7_Total_Energy_ev	-6953.35717
PM7_Electronic_Energy_ev	-84369.66466
PM7_Dipole_Debye	4.82798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	522.66
PM7_COSMO_Volue_cubic_ang	766
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	2.8536338658358744
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-[(1~{R})-1,4-diazepan-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)N6CCCNCC6
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc3sccc3c(n2)N2CCNCCC2)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI	1/C33H46N4O4S2/c1-6-31(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)19-43-30-35-28(22-10-17-42-29(22)36-30)37-15-7-13-34-14-16-37/h6,10,17,20-21,24,26-27,34,40H,1,7-9,11-16,18-19H2,2-5H3
InChI_3D	1S/C33H46N4O4S2/c1-6-31(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)19-43-30-35-28(22-10-17-42-29(22)36-30)37-15-7-13-34-14-16-37/h6,10,17,20-21,24,26-27,34,40H,1,7-9,11-16,18-19H2,2-5H3/t20-,21+,24-,26+,27+,31-,32+,33+/m1/s1
AuxInfo	1/0/N:8,29,30,31,32,9,15,13,11,1,14,12,17,19,18,20,2,16,33,22,23,3,7,24,10,21,25,4,5,6,26,28,27,36,34,35,37,38,39,40,41,42,43/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;;;;d8;;s7;s11;;s13;;;s15;s15;;s19;s7;s13;;s16;s23;s9s16s25;s12s14s21s23;s21s22s24;s22;s23;s26;s28;s10;s4d6;d5s6;s17s19;s4s18s20;d7;d10;s25;s10s24;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;s20;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s36;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;-.2576,-2.9084,0;-.4733,6.7123,0;.3699,-3.6958,0;-.0379,-1.9296,0;1.9986,-2.9129,0;1.7749,-1.9318,0;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;1.3699,-3.6994,0;.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;-.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;-.5689,-3.2996,0;-.7086,-2.6925,0;-.8528,6.3868,0;-.8858,6.9949,0;.48,-4.1835,0;-.0808,-3.9121,0;-.5379,-1.9302,0;-.1485,-1.442,0;2.4492,-2.6962,0;2.3101,-3.3041,0;1.8853,-1.4441,0;2.2749,-1.9314,0;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;1.5858,-4.1504,0;-.1442,9.9697,0;
Duplicates	CHEMBL5196037_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196037_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196037_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196037_p0.sdf