CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197044 (2539895)

Formula C₃₂H₄₆N₂O₆S

MW 586.79

InChIKey WGUDVGCNHYAHGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.12

logP 5.6588

PSA 140.98

MR 160.576

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.17232

PM7_Total_Energy_ev -6873.54891

PM7_Electronic_Energy_ev -81093.02152

PM7_Dipole_Debye 2.81055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 501.67

PM7_COSMO_Volue_cubic_ang 739.85

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 3.120376452753916

OPENEYE_Name propyl 2-[2-[[(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]oxy]-2-oxo-ethyl]sulfanyl-4,6-dimethyl-pyrimidine-5-carboxylate

SMILES c1(c(nc(nc1C)SCC(=O)OC2CC(C(C(C34CCC(=O)C3C2(C(CC4)C)C)C)O)(C=C)C)C)C(=O)OCCC

Canonical_SMILES CCCOC(=O)c1c(C)nc(nc1C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@@H]([C@]23[C@H]([C@@]1(C)[C@H](C)CC2)C(=O)CC3)C

InChI 1/C32H46N2O6S/c1-9-15-39-28(38)25-20(5)33-29(34-21(25)6)41-17-24(36)40-23-16-30(7,10-2)27(37)19(4)32-13-11-18(3)31(23,8)26(32)22(35)12-14-32/h10,18-19,23,26-27,37H,2,9,11-17H2,1,3-8H3

InChI_3D 1S/C32H46N2O6S/c1-9-15-39-28(38)25-20(5)33-29(34-21(25)6)41-17-24(36)40-23-16-30(7,10-2)27(37)19(4)32-13-11-18(3)31(23,8)26(32)22(35)12-14-32/h10,18-19,23,26-27,37H,2,9,11-17H2,1,3-8H3/t18-,19+,23-,26+,27+,30-,31+,32+/m1/s1

AuxInfo 1/0/N:29,6,25,26,23,24,27,28,31,7,12,10,13,11,32,14,30,16,17,2,3,5,18,9,1,15,19,8,4,20,22,21,33,34,35,37,38,36,39,40,41/E:(5,6)(20,21)(33,34)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;s1;;s5;s10;;s12;;s5;s12;;s14;s17;s7s14s19;s11s13s15s17;s15s16s18;s2;s3;s16;s17;s20;s22;;s9;s29;s31;s2d4;d3s4;d5;d8;d9;s19;s8s32;s9s18;s4s30;s6;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s38;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;8.5313,3.2704,0;8.807,-2.984,0;8.2429,-2.1583,0;-.8653,-.5012,0;4.982,.8707,0;9.5425,3.5646,0;10.1346,2.6938,0;8.8527,.1874,0;9.6605,.8702,0;7.9613,-.3871,0;8.4988,2.2178,0;7.8633,.5461,0;10.0808,1.0551,0;7.3625,.4888,0;9.8819,.0168,0;9.0006,-.5808,0;9.4897,1.8615,0;7.6909,1.5351,0;-.8675,1.5026,0;.8674,-1.4976,0;6.1133,.5476,0;11.6649,.3113,0;9.7581,-1.2337,0;6.2335,2.5038,0;-4.328,-1.506,0;4.1174,1.3732,0;-3.4627,-1.0048,0;-2.5974,-.5036,0;.8674,1.5126,0;1.7348,0,0;7.7409,3.8829,0;-.864,-1.5012,0;4.9791,-.1293,0;10.4558,-1.6364,0;-1.732,-.0024,0;5.8495,1.3682,0;3.2529,1.8757,0;8.5905,-3.4347,0;9.3056,-2.9461,0;7.7443,-2.1962,0;9.9831,3.801,0;9.3534,4.0275,0;10.4956,2.3479,0;10.5164,3.0167,0;8.6036,-.2462,0;9.2366,-.1329,0;9.911,.4375,0;10.1306,1.0406,0;7.4897,-.5531,0;7.9998,-.8857,0;8.5874,1.7258,0;7.7766,.0537,0;10.3986,1.4411,0;7.0221,.1226,0;10.3806,.053,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;6.1137,1.0476,0;6.1129,.0476,0;5.6133,.5481,0;11.4524,-.1413,0;11.8774,.7639,0;12.1175,.0988,0;10.0845,-.855,0;9.4317,-1.6124,0;10.1368,-1.5601,0;6.5103,2.9202,0;5.9567,2.0874,0;5.8171,2.7806,0;-4.5786,-1.0733,0;-4.0775,-1.9387,0;-4.7607,-1.7566,0;4.3687,1.8055,0;3.8662,.9409,0;-3.2121,-1.4375,0;-3.7133,-.5721,0;-2.3468,-.9363,0;-2.848,-.0709,0;10.9469,-1.7306,0;

Duplicates CHEMBL5197044

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197044.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197044.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197044.sdf

Formula	C₃₂H₄₆N₂O₆S
MW	586.79
InChIKey	WGUDVGCNHYAHGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.12
logP	5.6588
PSA	140.98
MR	160.576
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.17232
PM7_Total_Energy_ev	-6873.54891
PM7_Electronic_Energy_ev	-81093.02152
PM7_Dipole_Debye	2.81055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	501.67
PM7_COSMO_Volue_cubic_ang	739.85
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	3.120376452753916
OPENEYE_Name	propyl 2-[2-[[(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]oxy]-2-oxo-ethyl]sulfanyl-4,6-dimethyl-pyrimidine-5-carboxylate
SMILES	c1(c(nc(nc1C)SCC(=O)OC2CC(C(C(C34CCC(=O)C3C2(C(CC4)C)C)C)O)(C=C)C)C)C(=O)OCCC
Canonical_SMILES	CCCOC(=O)c1c(C)nc(nc1C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@@H]([C@]23[C@H]([C@@]1(C)[C@H](C)CC2)C(=O)CC3)C
InChI	1/C32H46N2O6S/c1-9-15-39-28(38)25-20(5)33-29(34-21(25)6)41-17-24(36)40-23-16-30(7,10-2)27(37)19(4)32-13-11-18(3)31(23,8)26(32)22(35)12-14-32/h10,18-19,23,26-27,37H,2,9,11-17H2,1,3-8H3
InChI_3D	1S/C32H46N2O6S/c1-9-15-39-28(38)25-20(5)33-29(34-21(25)6)41-17-24(36)40-23-16-30(7,10-2)27(37)19(4)32-13-11-18(3)31(23,8)26(32)22(35)12-14-32/h10,18-19,23,26-27,37H,2,9,11-17H2,1,3-8H3/t18-,19+,23-,26+,27+,30-,31+,32+/m1/s1
AuxInfo	1/0/N:29,6,25,26,23,24,27,28,31,7,12,10,13,11,32,14,30,16,17,2,3,5,18,9,1,15,19,8,4,20,22,21,33,34,35,37,38,36,39,40,41/E:(5,6)(20,21)(33,34)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;s1;;s5;s10;;s12;;s5;s12;;s14;s17;s7s14s19;s11s13s15s17;s15s16s18;s2;s3;s16;s17;s20;s22;;s9;s29;s31;s2d4;d3s4;d5;d8;d9;s19;s8s32;s9s18;s4s30;s6;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s38;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;8.5313,3.2704,0;8.807,-2.984,0;8.2429,-2.1583,0;-.8653,-.5012,0;4.982,.8707,0;9.5425,3.5646,0;10.1346,2.6938,0;8.8527,.1874,0;9.6605,.8702,0;7.9613,-.3871,0;8.4988,2.2178,0;7.8633,.5461,0;10.0808,1.0551,0;7.3625,.4888,0;9.8819,.0168,0;9.0006,-.5808,0;9.4897,1.8615,0;7.6909,1.5351,0;-.8675,1.5026,0;.8674,-1.4976,0;6.1133,.5476,0;11.6649,.3113,0;9.7581,-1.2337,0;6.2335,2.5038,0;-4.328,-1.506,0;4.1174,1.3732,0;-3.4627,-1.0048,0;-2.5974,-.5036,0;.8674,1.5126,0;1.7348,0,0;7.7409,3.8829,0;-.864,-1.5012,0;4.9791,-.1293,0;10.4558,-1.6364,0;-1.732,-.0024,0;5.8495,1.3682,0;3.2529,1.8757,0;8.5905,-3.4347,0;9.3056,-2.9461,0;7.7443,-2.1962,0;9.9831,3.801,0;9.3534,4.0275,0;10.4956,2.3479,0;10.5164,3.0167,0;8.6036,-.2462,0;9.2366,-.1329,0;9.911,.4375,0;10.1306,1.0406,0;7.4897,-.5531,0;7.9998,-.8857,0;8.5874,1.7258,0;7.7766,.0537,0;10.3986,1.4411,0;7.0221,.1226,0;10.3806,.053,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;6.1137,1.0476,0;6.1129,.0476,0;5.6133,.5481,0;11.4524,-.1413,0;11.8774,.7639,0;12.1175,.0988,0;10.0845,-.855,0;9.4317,-1.6124,0;10.1368,-1.5601,0;6.5103,2.9202,0;5.9567,2.0874,0;5.8171,2.7806,0;-4.5786,-1.0733,0;-4.0775,-1.9387,0;-4.7607,-1.7566,0;4.3687,1.8055,0;3.8662,.9409,0;-3.2121,-1.4375,0;-3.7133,-.5721,0;-2.3468,-.9363,0;-2.848,-.0709,0;10.9469,-1.7306,0;
Duplicates	CHEMBL5197044
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197044.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197044.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197044.sdf