CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29705_s0_p0 (8780)

Formula C₃₁H₅₂N₂O₅S

MW 564.82

InChIKey LLYYNOVSVPBRGV-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.48

logP 5.5954

PSA 144.02

MR 159.52

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.48909

PM7_Total_Energy_ev -6535.77957

PM7_Electronic_Energy_ev -79475.8374

PM7_Dipole_Debye 3.36567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -0.398

PM7_COSMO_Area_square_ang 486.83

PM7_COSMO_Volue_cubic_ang 743.52

PM7_Electron_Affinity_ev 0.398

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -4.7195

PM7_Electronigativity_ev 4.7195

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 2.57707743260442

OPENEYE_Name [(1~{R},2~{R},3~{S},4~{S},6~{R},7~{S},8~{R},14~{S})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[2-[[(2~{R})-2-amino-3-methyl-butanoyl]amino]-1,1-dimethyl-ethyl]sulfanylacetate

SMILES C1(=O)CCC23C1C(C(CC2)C)(C(CC(C(C3C)O)(C=C)C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CSC(CNC(=O)[C@@H](C(C)C)N)(C)C)[C@@]2(C)[C@@H](C)CC[C@@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3

InChI 1/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/f/h33H

InChI_3D 1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20-,22+,24+,25-,26-,29+,30+,31+/m0/s1

AuxInfo 1/1/N:2,23,24,19,20,25,26,21,22,3,8,6,9,7,10,27,28,30,12,13,1,14,5,29,11,15,4,31,16,18,17,32,33,34,36,37,35,38,39/E:(2,3)(6,7)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1;s6;;s8;;s1;s8;;s10;s13;s3s10s15;s7s9s11s13;s11s12s14;s12;s13;s16;s18;;;;;s5;;s4;s23s24s29;s25s26s28;s29;s4s28;d1;d4;d5;s15;s5s14;s27s31;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s32;s32;s33;s37;/rC:3.8746,.199,0;-2.3342,-.6034,0;-1.4239,-1.0174,0;1.5797,-6.9518,0;2.1201,-3.7096,0;3.9908,1.2457,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;-.5947,-7.4734,0;-.7166,-8.8824,0;4.6941,-6.7714,0;4.8161,-5.3624,0;2.7636,-4.4751,0;3.2852,-6.6495,0;.8143,-7.5953,0;.0489,-8.2388,0;4.0506,-6.006,0;1.4578,-8.3608,0;2.5197,-7.293,0;4.6138,-.4745,0;1.4052,-5.9672,0;1.1355,-3.8842,0;-1.2898,1.2523,0;2.4612,-2.7696,0;3.4071,-5.2405,0;-2.741,-.8941,0;-2.3825,-.1057,0;-1.3756,-1.515,0;4.148,1.7203,0;4.4793,1.1389,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.0327,-1.8283,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;-.2119,-7.1517,0;-.9774,-7.7952,0;-.9164,-7.0907,0;-.3948,-9.2651,0;-1.0383,-8.4996,0;-1.0993,-9.2041,0;5.0769,-6.4496,0;4.3114,-7.0931,0;5.0159,-7.1541,0;5.1378,-5.7452,0;4.4943,-4.9797,0;5.1988,-5.0407,0;3.1463,-4.1533,0;2.3809,-4.7968,0;2.9634,-6.2667,0;3.6069,-7.0322,0;.4925,-7.2126,0;.3706,-8.6216,0;1.9501,-8.2735,0;1.2872,-8.8308,0;2.607,-7.7853,0;-1.4669,1.7199,0;

Duplicates ChEBI29705_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29705_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29705_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29705_s0_p0.sdf

Formula	C₃₁H₅₂N₂O₅S
MW	564.82
InChIKey	LLYYNOVSVPBRGV-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.48
logP	5.5954
PSA	144.02
MR	159.52
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.48909
PM7_Total_Energy_ev	-6535.77957
PM7_Electronic_Energy_ev	-79475.8374
PM7_Dipole_Debye	3.36567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-0.398
PM7_COSMO_Area_square_ang	486.83
PM7_COSMO_Volue_cubic_ang	743.52
PM7_Electron_Affinity_ev	0.398
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-4.7195
PM7_Electronigativity_ev	4.7195
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	2.57707743260442
OPENEYE_Name	[(1~{R},2~{R},3~{S},4~{S},6~{R},7~{S},8~{R},14~{S})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[2-[[(2~{R})-2-amino-3-methyl-butanoyl]amino]-1,1-dimethyl-ethyl]sulfanylacetate
SMILES	C1(=O)CCC23C1C(C(CC2)C)(C(CC(C(C3C)O)(C=C)C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CSC(CNC(=O)[C@@H](C(C)C)N)(C)C)[C@@]2(C)[C@@H](C)CC[C@@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI	1/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/f/h33H
InChI_3D	1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20-,22+,24+,25-,26-,29+,30+,31+/m0/s1
AuxInfo	1/1/N:2,23,24,19,20,25,26,21,22,3,8,6,9,7,10,27,28,30,12,13,1,14,5,29,11,15,4,31,16,18,17,32,33,34,36,37,35,38,39/E:(2,3)(6,7)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1;s6;;s8;;s1;s8;;s10;s13;s3s10s15;s7s9s11s13;s11s12s14;s12;s13;s16;s18;;;;;s5;;s4;s23s24s29;s25s26s28;s29;s4s28;d1;d4;d5;s15;s5s14;s27s31;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s32;s32;s33;s37;/rC:3.8746,.199,0;-2.3342,-.6034,0;-1.4239,-1.0174,0;1.5797,-6.9518,0;2.1201,-3.7096,0;3.9908,1.2457,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;-.5947,-7.4734,0;-.7166,-8.8824,0;4.6941,-6.7714,0;4.8161,-5.3624,0;2.7636,-4.4751,0;3.2852,-6.6495,0;.8143,-7.5953,0;.0489,-8.2388,0;4.0506,-6.006,0;1.4578,-8.3608,0;2.5197,-7.293,0;4.6138,-.4745,0;1.4052,-5.9672,0;1.1355,-3.8842,0;-1.2898,1.2523,0;2.4612,-2.7696,0;3.4071,-5.2405,0;-2.741,-.8941,0;-2.3825,-.1057,0;-1.3756,-1.515,0;4.148,1.7203,0;4.4793,1.1389,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.0327,-1.8283,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;-.2119,-7.1517,0;-.9774,-7.7952,0;-.9164,-7.0907,0;-.3948,-9.2651,0;-1.0383,-8.4996,0;-1.0993,-9.2041,0;5.0769,-6.4496,0;4.3114,-7.0931,0;5.0159,-7.1541,0;5.1378,-5.7452,0;4.4943,-4.9797,0;5.1988,-5.0407,0;3.1463,-4.1533,0;2.3809,-4.7968,0;2.9634,-6.2667,0;3.6069,-7.0322,0;.4925,-7.2126,0;.3706,-8.6216,0;1.9501,-8.2735,0;1.2872,-8.8308,0;2.607,-7.7853,0;-1.4669,1.7199,0;
Duplicates	ChEBI29705_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29705_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29705_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29705_s0_p0.sdf