CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192723 (2535146)

Formula C₃₀H₄₁N₃O₅S₂

MW 587.79

InChIKey OIPVHCZBSVMOCV-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.33

logP 5.1671

PSA 175.18

MR 160.408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.56727

PM7_Total_Energy_ev -6627.01781

PM7_Electronic_Energy_ev -77854.03923

PM7_Dipole_Debye 4.47036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 478.52

PM7_COSMO_Volue_cubic_ang 716.64

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 2.824963681986265

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-hydroxyethylamino)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)NCCO

Canonical_SMILES OCCNc1nc(SCC(=O)O[C@@H]2C[C@@](C)(C=C)[C@@H](O)[C@@H]([C@]34[C@H]([C@@]2(C)[C@H](C)CC3)C(=O)CC4)C)nc2c1ccs2

InChI 1/C30H41N3O5S2/c1-6-28(4)15-21(29(5)17(2)7-10-30(18(3)24(28)37)11-8-20(35)23(29)30)38-22(36)16-40-27-32-25(31-12-13-34)19-9-14-39-26(19)33-27/h6,9,14,17-18,21,23-24,34,37H,1,7-8,10-13,15-16H2,2-5H3,(H,31,32,33)/f/h31H

InChI_3D 1S/C30H41N3O5S2/c1-6-28(4)15-21(29(5)17(2)7-10-30(18(3)24(28)37)11-8-20(35)23(29)30)38-22(36)16-40-27-32-25(31-12-13-34)19-9-14-39-26(19)33-27/h6,9,14,17-18,21,23-24,34,37H,1,7-8,10-13,15-16H2,2-5H3,(H,31,32,33)/t17-,18+,21-,23+,24+,28-,29+,30+/m1/s1

AuxInfo 1/1/N:8,24,25,26,27,9,13,11,1,14,12,29,30,2,15,28,17,18,3,7,19,10,16,20,4,5,6,21,23,22,33,31,32,37,34,35,36,38,39,40/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;;;;d8;;s7;s11;;s13;;s7;s13;;s15;s18;s9s15s20;s12s14s16s18;s16s17s19;s17;s18;s21;s23;s10;;s29;s4d6;d5s6;s4s29;d7;d10;s20;s30;s10s19;s2s5;s6s28;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;s29;s29;s30;s30;s33;s36;s37;/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;-2.9187,-3.4005,0;-8.4898,-.5447,0;-7.4931,-.4631,0;-3.2472,.8712,0;-3.1635,-4.4248,0;-4.2132,-4.5084,0;-5.7567,-2.1539,0;-5.5632,-3.1939,0;-5.8148,-1.095,0;-3.8172,-2.8513,0;-4.9553,-1.4718,0;-5.6106,-3.6506,0;-4.7572,-1.0083,0;-6.4143,-2.9638,0;-6.4975,-1.9023,0;-4.6172,-3.536,0;-4.0106,-1.8114,0;-4.0879,.0481,0;-7.0409,-4.6589,0;-7.4396,-2.2373,0;-2.4476,-1.0245,0;-2.3827,1.3738,0;1.7332,-1.9983,0;2.599,-2.4987,0;;.868,1.5138,0;.8675,-1.4978,0;-1.9952,-3.0169,0;-4.1147,1.3687,0;-8.1349,-2.6443,0;3.4648,-2.9992,0;-3.2443,-.1288,0;2.6938,1.3169,0;-1.5181,1.8763,0;2.8483,-.788,0;3.7858,.5023,0;-8.7743,-.1335,0;-8.7036,-.9966,0;-7.2793,-.0112,0;-3.1762,-4.9247,0;-2.6677,-4.4896,0;-4.6925,-4.6509,0;-4.1216,-4.9999,0;-6.0101,-1.7229,0;-6.2251,-2.329,0;-6.0632,-3.1974,0;-5.6478,-3.6867,0;-5.7255,-.6031,0;-6.267,-.8818,0;-4.2886,-2.6848,0;-5.3403,-1.1527,0;-5.4324,-4.1177,0;-4.907,-.5312,0;-6.6297,-3.415,0;-3.6536,-.1997,0;-3.84,.4823,0;-4.5221,.296,0;-7.329,-4.2503,0;-6.7528,-5.0676,0;-7.4495,-4.947,0;-7.6072,-1.7662,0;-7.9107,-2.4049,0;-7.2721,-2.7084,0;-2.2227,-1.4711,0;-2.6724,-.5779,0;-2.001,-.7997,0;-2.6339,1.806,0;-2.1314,.9415,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.8492,-2.0658,0;2.3488,-2.9316,0;.4343,-1.7476,0;-8.4598,-3.0244,0;3.8979,-2.7494,0;

Duplicates CHEMBL5192723

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192723.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192723.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192723.sdf

Formula	C₃₀H₄₁N₃O₅S₂
MW	587.79
InChIKey	OIPVHCZBSVMOCV-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.33
logP	5.1671
PSA	175.18
MR	160.408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.56727
PM7_Total_Energy_ev	-6627.01781
PM7_Electronic_Energy_ev	-77854.03923
PM7_Dipole_Debye	4.47036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	478.52
PM7_COSMO_Volue_cubic_ang	716.64
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	2.824963681986265
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-hydroxyethylamino)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)NCCO
Canonical_SMILES	OCCNc1nc(SCC(=O)O[C@@H]2C[C@@](C)(C=C)[C@@H](O)[C@@H]([C@]34[C@H]([C@@]2(C)[C@H](C)CC3)C(=O)CC4)C)nc2c1ccs2
InChI	1/C30H41N3O5S2/c1-6-28(4)15-21(29(5)17(2)7-10-30(18(3)24(28)37)11-8-20(35)23(29)30)38-22(36)16-40-27-32-25(31-12-13-34)19-9-14-39-26(19)33-27/h6,9,14,17-18,21,23-24,34,37H,1,7-8,10-13,15-16H2,2-5H3,(H,31,32,33)/f/h31H
InChI_3D	1S/C30H41N3O5S2/c1-6-28(4)15-21(29(5)17(2)7-10-30(18(3)24(28)37)11-8-20(35)23(29)30)38-22(36)16-40-27-32-25(31-12-13-34)19-9-14-39-26(19)33-27/h6,9,14,17-18,21,23-24,34,37H,1,7-8,10-13,15-16H2,2-5H3,(H,31,32,33)/t17-,18+,21-,23+,24+,28-,29+,30+/m1/s1
AuxInfo	1/1/N:8,24,25,26,27,9,13,11,1,14,12,29,30,2,15,28,17,18,3,7,19,10,16,20,4,5,6,21,23,22,33,31,32,37,34,35,36,38,39,40/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;;;;d8;;s7;s11;;s13;;s7;s13;;s15;s18;s9s15s20;s12s14s16s18;s16s17s19;s17;s18;s21;s23;s10;;s29;s4d6;d5s6;s4s29;d7;d10;s20;s30;s10s19;s2s5;s6s28;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;s29;s29;s30;s30;s33;s36;s37;/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;-2.9187,-3.4005,0;-8.4898,-.5447,0;-7.4931,-.4631,0;-3.2472,.8712,0;-3.1635,-4.4248,0;-4.2132,-4.5084,0;-5.7567,-2.1539,0;-5.5632,-3.1939,0;-5.8148,-1.095,0;-3.8172,-2.8513,0;-4.9553,-1.4718,0;-5.6106,-3.6506,0;-4.7572,-1.0083,0;-6.4143,-2.9638,0;-6.4975,-1.9023,0;-4.6172,-3.536,0;-4.0106,-1.8114,0;-4.0879,.0481,0;-7.0409,-4.6589,0;-7.4396,-2.2373,0;-2.4476,-1.0245,0;-2.3827,1.3738,0;1.7332,-1.9983,0;2.599,-2.4987,0;;.868,1.5138,0;.8675,-1.4978,0;-1.9952,-3.0169,0;-4.1147,1.3687,0;-8.1349,-2.6443,0;3.4648,-2.9992,0;-3.2443,-.1288,0;2.6938,1.3169,0;-1.5181,1.8763,0;2.8483,-.788,0;3.7858,.5023,0;-8.7743,-.1335,0;-8.7036,-.9966,0;-7.2793,-.0112,0;-3.1762,-4.9247,0;-2.6677,-4.4896,0;-4.6925,-4.6509,0;-4.1216,-4.9999,0;-6.0101,-1.7229,0;-6.2251,-2.329,0;-6.0632,-3.1974,0;-5.6478,-3.6867,0;-5.7255,-.6031,0;-6.267,-.8818,0;-4.2886,-2.6848,0;-5.3403,-1.1527,0;-5.4324,-4.1177,0;-4.907,-.5312,0;-6.6297,-3.415,0;-3.6536,-.1997,0;-3.84,.4823,0;-4.5221,.296,0;-7.329,-4.2503,0;-6.7528,-5.0676,0;-7.4495,-4.947,0;-7.6072,-1.7662,0;-7.9107,-2.4049,0;-7.2721,-2.7084,0;-2.2227,-1.4711,0;-2.6724,-.5779,0;-2.001,-.7997,0;-2.6339,1.806,0;-2.1314,.9415,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.8492,-2.0658,0;2.3488,-2.9316,0;.4343,-1.7476,0;-8.4598,-3.0244,0;3.8979,-2.7494,0;
Duplicates	CHEMBL5192723
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192723.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192723.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192723.sdf