CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199933_s0_p0_t0 (2542925)

Formula C₃₂H₄₈N₂O₆S

MW 588.8

InChIKey RYEIGFGFJKDNIU-NSJMMFDCNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.61

logP 4.9654

PSA 139.59

MR 171.005

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.43552

PM7_Total_Energy_ev -6900.11326

PM7_Electronic_Energy_ev -81767.6821

PM7_Dipole_Debye 4.10409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 526.26

PM7_COSMO_Volue_cubic_ang 747.88

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 3.0635204205547746

OPENEYE_Name methyl (6~{S})-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-6-methyl-4-propyl-1,6-dihydropyrimidine-5-carboxylate

SMILES C1(=C(N=C(NC1C)SCC(=O)OC2CC(C(C(C34CCC(=O)C3C2(C(CC4)C)C)C)O)(C=C)C)CCC)C(=O)OC

Canonical_SMILES CCCC1=C(C(=O)OC)[C@@H](NC(=N1)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)C

InChI 1/C32H48N2O6S/c1-9-11-21-25(28(38)39-8)20(5)33-29(34-21)41-17-24(36)40-23-16-30(6,10-2)27(37)19(4)32-14-12-18(3)31(23,7)26(32)22(35)13-15-32/h10,18-20,23,26-27,37H,2,9,11-17H2,1,3-8H3,(H,33,34)/f/h33H

InChI_3D 1S/C32H48N2O6S/c1-9-11-21-25(28(38)39-8)20(5)33-29(34-21)41-17-24(36)40-23-16-30(6,10-2)27(37)19(4)32-14-12-18(3)31(23,7)26(32)22(35)13-15-32/h10,18-20,23,26-27,37H,2,9,11-17H2,1,3-8H3,(H,33,34)/t18-,19+,20+,23-,26+,27+,30-,31+,32+/m1/s1

AuxInfo 1/1/N:28,5,24,25,23,26,27,29,32,6,30,11,9,12,10,13,31,16,17,14,2,3,18,8,1,15,19,7,4,20,22,21,34,33,35,37,38,36,39,40,41/F:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;s1;;s3;s9;;s11;;s1;s3;s11;;s13;s17;s6s13s19;s10s12s15s17;s15s16s18;s14;s16;s17;s20;s22;;;s2;s8;s28s30;s2d4;s4s14;d3;d7;d8;s19;s7s29;s8s18;s4s31;s5;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s34;s38;/rC:;0,1.0051,0;8.5313,3.2704,0;1.7348,1.0051,0;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;.8674,-.4976,0;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;1.991,-1.8392,0;6.1133,.5476,0;11.6649,.3113,0;9.7581,-1.2337,0;6.2335,2.5038,0;-2.6024,2.4976,0;-1.7293,-2.0024,0;-.8675,1.5026,0;4.1174,1.3732,0;-1.7349,2.0001,0;.8674,1.5126,0;1.7348,0,0;7.7409,3.8829,0;-1.732,-.0024,0;4.9791,-.1293,0;10.4558,-1.6364,0;-.864,-1.5012,0;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;.5464,-.8809,0;8.5874,1.7258,0;7.7766,.0537,0;10.3986,1.4411,0;7.0221,.1226,0;10.3806,.053,0;1.6077,-2.1603,0;2.3121,-2.2225,0;2.3744,-1.5182,0;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;-2.3537,2.9313,0;-2.8511,2.0639,0;-3.0361,2.7463,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;-2.162,-2.253,0;-.6187,1.9363,0;-1.1162,1.0689,0;4.3687,1.8055,0;3.8662,.9409,0;-1.4862,2.4338,0;-1.9837,1.5664,0;2.1675,-.2506,0;10.9469,-1.7306,0;

Duplicates CHEMBL5199933_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199933_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199933_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199933_s0_p0_t0.sdf

Formula	C₃₂H₄₈N₂O₆S
MW	588.8
InChIKey	RYEIGFGFJKDNIU-NSJMMFDCNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.61
logP	4.9654
PSA	139.59
MR	171.005
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.43552
PM7_Total_Energy_ev	-6900.11326
PM7_Electronic_Energy_ev	-81767.6821
PM7_Dipole_Debye	4.10409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	526.26
PM7_COSMO_Volue_cubic_ang	747.88
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	3.0635204205547746
OPENEYE_Name	methyl (6~{S})-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-6-methyl-4-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILES	C1(=C(N=C(NC1C)SCC(=O)OC2CC(C(C(C34CCC(=O)C3C2(C(CC4)C)C)C)O)(C=C)C)CCC)C(=O)OC
Canonical_SMILES	CCCC1=C(C(=O)OC)[C@@H](NC(=N1)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)C
InChI	1/C32H48N2O6S/c1-9-11-21-25(28(38)39-8)20(5)33-29(34-21)41-17-24(36)40-23-16-30(6,10-2)27(37)19(4)32-14-12-18(3)31(23,7)26(32)22(35)13-15-32/h10,18-20,23,26-27,37H,2,9,11-17H2,1,3-8H3,(H,33,34)/f/h33H
InChI_3D	1S/C32H48N2O6S/c1-9-11-21-25(28(38)39-8)20(5)33-29(34-21)41-17-24(36)40-23-16-30(6,10-2)27(37)19(4)32-14-12-18(3)31(23,7)26(32)22(35)13-15-32/h10,18-20,23,26-27,37H,2,9,11-17H2,1,3-8H3,(H,33,34)/t18-,19+,20+,23-,26+,27+,30-,31+,32+/m1/s1
AuxInfo	1/1/N:28,5,24,25,23,26,27,29,32,6,30,11,9,12,10,13,31,16,17,14,2,3,18,8,1,15,19,7,4,20,22,21,34,33,35,37,38,36,39,40,41/F:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;s1;;s3;s9;;s11;;s1;s3;s11;;s13;s17;s6s13s19;s10s12s15s17;s15s16s18;s14;s16;s17;s20;s22;;;s2;s8;s28s30;s2d4;s4s14;d3;d7;d8;s19;s7s29;s8s18;s4s31;s5;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s34;s38;/rC:;0,1.0051,0;8.5313,3.2704,0;1.7348,1.0051,0;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;.8674,-.4976,0;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;1.991,-1.8392,0;6.1133,.5476,0;11.6649,.3113,0;9.7581,-1.2337,0;6.2335,2.5038,0;-2.6024,2.4976,0;-1.7293,-2.0024,0;-.8675,1.5026,0;4.1174,1.3732,0;-1.7349,2.0001,0;.8674,1.5126,0;1.7348,0,0;7.7409,3.8829,0;-1.732,-.0024,0;4.9791,-.1293,0;10.4558,-1.6364,0;-.864,-1.5012,0;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;.5464,-.8809,0;8.5874,1.7258,0;7.7766,.0537,0;10.3986,1.4411,0;7.0221,.1226,0;10.3806,.053,0;1.6077,-2.1603,0;2.3121,-2.2225,0;2.3744,-1.5182,0;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;-2.3537,2.9313,0;-2.8511,2.0639,0;-3.0361,2.7463,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;-2.162,-2.253,0;-.6187,1.9363,0;-1.1162,1.0689,0;4.3687,1.8055,0;3.8662,.9409,0;-1.4862,2.4338,0;-1.9837,1.5664,0;2.1675,-.2506,0;10.9469,-1.7306,0;
Duplicates	CHEMBL5199933_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199933_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199933_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199933_s0_p0_t0.sdf