CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198454_s0_p0_t0 (2541379)

Formula C₃₃H₅₀N₂O₆S

MW 602.83

InChIKey FUBNACLATKPGTC-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 95

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 10

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 6.18

logP 5.3539

PSA 139.59

MR 175.812

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.69382

PM7_Total_Energy_ev -7050.33856

PM7_Electronic_Energy_ev -86817.43845

PM7_Dipole_Debye 4.27409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 517.46

PM7_COSMO_Volue_cubic_ang 766.98

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.05898482428115

OPENEYE_Name [(1~{S})-1-methylpropyl] (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-4,6-dimethyl-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)C)C(=O)OC(C)CC

Canonical_SMILES CC[C@@H](OC(=O)C1=C(C)N=C(N[C@H]1C)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/C33H50N2O6S/c1-10-19(4)40-29(39)26-21(6)34-30(35-22(26)7)42-17-25(37)41-24-16-31(8,11-2)28(38)20(5)33-14-12-18(3)32(24,9)27(33)23(36)13-15-33/h11,18-21,24,27-28,38H,2,10,12-17H2,1,3-9H3,(H,34,35)/f/h34H

InChI_3D 1S/C33H50N2O6S/c1-10-19(4)40-29(39)26-21(6)34-30(35-22(26)7)42-17-25(37)41-24-16-31(8,11-2)28(38)20(5)33-14-12-18(3)32(24,9)27(33)23(36)13-15-33/h11,18-21,24,27-28,38H,2,10,12-17H2,1,3-9H3,(H,34,35)/t18-,19+,20+,21+,24-,27+,28+,31-,32+,33+/m1/s1

AuxInfo 1/1/N:29,5,25,30,26,24,23,27,28,32,6,11,9,12,10,13,31,16,33,17,14,2,3,18,8,1,15,19,7,4,20,22,21,35,34,36,38,39,37,40,41,42/F:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;s1;;s3;s9;;s11;;s1;s3;s11;;s13;s17;s6s13s19;s10s12s15s17;s15s16s18;s2;s14;s16;s17;s20;s22;;;s8;s29;s30s32;s2d4;s4s14;d3;d7;d8;s19;s7s33;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;s30;s31;s31;s32;s32;s33;s35;s39;/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;-.8675,1.5026,0;1.991,-1.8392,0;6.1133,.5476,0;11.6649,.3113,0;9.7581,-1.2337,0;6.2335,2.5038,0;-.7269,-3.7331,0;-2.2305,-1.1371,0;4.1174,1.3732,0;-1.2281,-2.8677,0;-1.7293,-2.0024,0;.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;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;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;-1.1596,-3.9837,0;-.2942,-3.4825,0;-.4763,-4.1657,0;-2.6631,-1.3877,0;-1.7978,-.8865,0;-2.4811,-.7044,0;4.3687,1.8055,0;3.8662,.9409,0;-1.6608,-3.1183,0;-.7954,-2.6171,0;-2.162,-2.253,0;2.1675,-.2506,0;10.9469,-1.7306,0;

Duplicates CHEMBL5198454_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198454_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198454_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198454_s0_p0_t0.sdf

Formula	C₃₃H₅₀N₂O₆S
MW	602.83
InChIKey	FUBNACLATKPGTC-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	95
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	10
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	6.18
logP	5.3539
PSA	139.59
MR	175.812
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.69382
PM7_Total_Energy_ev	-7050.33856
PM7_Electronic_Energy_ev	-86817.43845
PM7_Dipole_Debye	4.27409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	517.46
PM7_COSMO_Volue_cubic_ang	766.98
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.05898482428115
OPENEYE_Name	[(1~{S})-1-methylpropyl] (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-4,6-dimethyl-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)C)C(=O)OC(C)CC
Canonical_SMILES	CC[C@@H](OC(=O)C1=C(C)N=C(N[C@H]1C)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/C33H50N2O6S/c1-10-19(4)40-29(39)26-21(6)34-30(35-22(26)7)42-17-25(37)41-24-16-31(8,11-2)28(38)20(5)33-14-12-18(3)32(24,9)27(33)23(36)13-15-33/h11,18-21,24,27-28,38H,2,10,12-17H2,1,3-9H3,(H,34,35)/f/h34H
InChI_3D	1S/C33H50N2O6S/c1-10-19(4)40-29(39)26-21(6)34-30(35-22(26)7)42-17-25(37)41-24-16-31(8,11-2)28(38)20(5)33-14-12-18(3)32(24,9)27(33)23(36)13-15-33/h11,18-21,24,27-28,38H,2,10,12-17H2,1,3-9H3,(H,34,35)/t18-,19+,20+,21+,24-,27+,28+,31-,32+,33+/m1/s1
AuxInfo	1/1/N:29,5,25,30,26,24,23,27,28,32,6,11,9,12,10,13,31,16,33,17,14,2,3,18,8,1,15,19,7,4,20,22,21,35,34,36,38,39,37,40,41,42/F:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;s1;;s3;s9;;s11;;s1;s3;s11;;s13;s17;s6s13s19;s10s12s15s17;s15s16s18;s2;s14;s16;s17;s20;s22;;;s8;s29;s30s32;s2d4;s4s14;d3;d7;d8;s19;s7s33;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;s30;s31;s31;s32;s32;s33;s35;s39;/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;-.8675,1.5026,0;1.991,-1.8392,0;6.1133,.5476,0;11.6649,.3113,0;9.7581,-1.2337,0;6.2335,2.5038,0;-.7269,-3.7331,0;-2.2305,-1.1371,0;4.1174,1.3732,0;-1.2281,-2.8677,0;-1.7293,-2.0024,0;.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;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;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;-1.1596,-3.9837,0;-.2942,-3.4825,0;-.4763,-4.1657,0;-2.6631,-1.3877,0;-1.7978,-.8865,0;-2.4811,-.7044,0;4.3687,1.8055,0;3.8662,.9409,0;-1.6608,-3.1183,0;-.7954,-2.6171,0;-2.162,-2.253,0;2.1675,-.2506,0;10.9469,-1.7306,0;
Duplicates	CHEMBL5198454_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198454_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198454_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198454_s0_p0_t0.sdf