CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196546 (2539348)

Formula C₂₉H₄₃N₃O₅S

MW 545.74

InChIKey OEDYQJBMSHYOOJ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 84

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 3.34

logP 4.2608

PSA 146.94

MR 149.991

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.25919

PM7_Total_Energy_ev -6354.94937

PM7_Electronic_Energy_ev -73545.11238

PM7_Dipole_Debye 3.15808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 466.2

PM7_COSMO_Volue_cubic_ang 689.21

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 2.629832026464102

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)-6-methyl-pyrimidin-2-yl]sulfanylacetate

SMILES c1c(nc(nc1NCCO)SCC(=O)OC2CC(C(C(C34CCC(=O)C3C2(C(CC4)C)C)C)O)(C=C)C)C

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)nc(c1)C

InChI 1/C29H43N3O5S/c1-7-27(5)15-21(37-23(35)16-38-26-31-18(3)14-22(32-26)30-12-13-33)28(6)17(2)8-10-29(19(4)25(27)36)11-9-20(34)24(28)29/h7,14,17,19,21,24-25,33,36H,1,8-13,15-16H2,2-6H3,(H,30,31,32)/f/h30H

InChI_3D 1S/C29H43N3O5S/c1-7-27(5)15-21(37-23(35)16-38-26-31-18(3)14-22(32-26)30-12-13-33)28(6)17(2)8-10-29(19(4)25(27)36)11-9-20(34)24(28)29/h7,14,17,19,21,24-25,33,36H,1,8-13,15-16H2,2-6H3,(H,30,31,32)/t17-,19+,21-,24+,25+,27-,28+,29+/m1/s1

AuxInfo 1/1/N:6,23,22,24,25,26,7,11,9,12,10,28,29,1,13,27,15,2,16,5,17,3,8,14,18,4,19,21,20,32,30,31,36,33,34,35,37,38/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;;s5;s9;;s11;;s5;s11;;s13;s16;s7s13s18;s10s12s14s16;s14s15s17;s2;s15;s16;s19;s21;s8;;s28;s2d4;d3s4;s3s28;d5;d8;s18;s29;s8s17;s4s27;s1;s6;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s35;s36;/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;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;6.1133,.5476,0;11.6649,.3113,0;9.7581,-1.2337,0;6.2335,2.5038,0;4.1174,1.3732,0;1.7334,-1.9976,0;2.5994,-2.4976,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;7.7409,3.8829,0;4.9791,-.1293,0;10.4558,-1.6364,0;3.4655,-2.9976,0;5.8495,1.3682,0;3.2529,1.8757,0;-.4327,-.2506,0;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;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;4.3687,1.8055,0;3.8662,.9409,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.8494,-2.0646,0;2.3494,-2.9306,0;.4344,-1.7476,0;10.9469,-1.7306,0;3.8985,-2.7476,0;

Duplicates CHEMBL5196546

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196546.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196546.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196546.sdf

Formula	C₂₉H₄₃N₃O₅S
MW	545.74
InChIKey	OEDYQJBMSHYOOJ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	84
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	3.34
logP	4.2608
PSA	146.94
MR	149.991
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.25919
PM7_Total_Energy_ev	-6354.94937
PM7_Electronic_Energy_ev	-73545.11238
PM7_Dipole_Debye	3.15808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	466.2
PM7_COSMO_Volue_cubic_ang	689.21
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	2.629832026464102
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)-6-methyl-pyrimidin-2-yl]sulfanylacetate
SMILES	c1c(nc(nc1NCCO)SCC(=O)OC2CC(C(C(C34CCC(=O)C3C2(C(CC4)C)C)C)O)(C=C)C)C
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)nc(c1)C
InChI	1/C29H43N3O5S/c1-7-27(5)15-21(37-23(35)16-38-26-31-18(3)14-22(32-26)30-12-13-33)28(6)17(2)8-10-29(19(4)25(27)36)11-9-20(34)24(28)29/h7,14,17,19,21,24-25,33,36H,1,8-13,15-16H2,2-6H3,(H,30,31,32)/f/h30H
InChI_3D	1S/C29H43N3O5S/c1-7-27(5)15-21(37-23(35)16-38-26-31-18(3)14-22(32-26)30-12-13-33)28(6)17(2)8-10-29(19(4)25(27)36)11-9-20(34)24(28)29/h7,14,17,19,21,24-25,33,36H,1,8-13,15-16H2,2-6H3,(H,30,31,32)/t17-,19+,21-,24+,25+,27-,28+,29+/m1/s1
AuxInfo	1/1/N:6,23,22,24,25,26,7,11,9,12,10,28,29,1,13,27,15,2,16,5,17,3,8,14,18,4,19,21,20,32,30,31,36,33,34,35,37,38/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;;s5;s9;;s11;;s5;s11;;s13;s16;s7s13s18;s10s12s14s16;s14s15s17;s2;s15;s16;s19;s21;s8;;s28;s2d4;d3s4;s3s28;d5;d8;s18;s29;s8s17;s4s27;s1;s6;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s35;s36;/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;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;6.1133,.5476,0;11.6649,.3113,0;9.7581,-1.2337,0;6.2335,2.5038,0;4.1174,1.3732,0;1.7334,-1.9976,0;2.5994,-2.4976,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;7.7409,3.8829,0;4.9791,-.1293,0;10.4558,-1.6364,0;3.4655,-2.9976,0;5.8495,1.3682,0;3.2529,1.8757,0;-.4327,-.2506,0;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;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;4.3687,1.8055,0;3.8662,.9409,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.8494,-2.0646,0;2.3494,-2.9306,0;.4344,-1.7476,0;10.9469,-1.7306,0;3.8985,-2.7476,0;
Duplicates	CHEMBL5196546
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196546.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196546.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196546.sdf