CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192057_s0 (105748)

Formula C₂₄H₃₂O₇S

MW 464.57

InChIKey DDMWYCBISCBTIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.7672

PSA 116.73

MR 120.425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.92982

PM7_Total_Energy_ev -5622.95237

PM7_Electronic_Energy_ev -52968.80125

PM7_Dipole_Debye 3.84734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 450.03

PM7_COSMO_Volue_cubic_ang 555.14

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.6039811326543134

OPENEYE_Name [(1~{S},2~{S},3~{S},4~{R},5~{R},8~{R},10~{S},13~{S})-3,4,13-trimethyl-5-[(~{Z})-3-methylsulfanylprop-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.3.1.0^{1,10}.0^{3,8}]tetradecan-2-yl] (~{E})-2-methylbut-2-enoate

SMILES C1(=O)C(C23C(C4(C(CCC(C4C)OC(=O)C=CSC)CC2(O1)O3)C)OC(=O)C(=CC)C)C

Canonical_SMILES CS/C=CC(=O)O[C@@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)/C(=C/C)/C)[C@@]13[C@@](C2)(O1)OC(=O)[C@H]3C

InChI 1/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3

InChI_3D 1S/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7+/t14-,15+,16+,17+,21-,22+,23+,24-/m0/s1

AuxInfo 1/0/N:19,20,22,21,23,24,3,8,9,2,4,10,5,13,11,12,14,6,7,1,15,16,18,17,26,27,25,30,31,28,29,32/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;w3;s2;s5;;s8;;s1;s8s10;;s9s13;;s12s13s15;s11s15;s10s17;s3;s5;s11;s13;s16;;d1;d6;d7;s1s18;s17s18;s6s14;s7s15;s4s24;s2;s3;s4;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;/rC:;-3.366,7.967,0;2.5981,3.9049,0;-2.866,8.8331,0;2.5981,2.9049,0;-2.866,7.101,0;1.7321,2.4049,0;-1.866,3.6369,0;-2.366,4.5029,0;-2.2321,2.2709,0;-.309,.9511,0;-1.366,2.7709,0;-3.7321,4.869,0;-2.866,5.369,0;0,2.4049,0;-.5,3.2709,0;.5,1.5388,0;-3.0981,1.7709,0;3.4641,4.4049,0;3.4641,2.4049,0;-1.2226,.5443,0;-4.5981,4.369,0;1.0155,4.1459,0;-2.866,10.5651,0;-.5878,-.809,0;-1.866,7.101,0;1.7321,1.4049,0;-2.6913,.8573,0;-3.6859,2.5799,0;-3.366,6.235,0;.866,2.9049,0;-3.366,9.6991,0;-3.866,7.967,0;2.1651,4.1549,0;-2.366,8.8331,0;-2.299,3.3869,0;-1.433,3.8869,0;-2.799,4.2529,0;-1.933,4.7529,0;-2.4821,2.7039,0;-1.9821,1.8379,0;-.559,1.3841,0;-1.116,2.3379,0;-3.9821,5.302,0;-2.433,5.619,0;-.433,2.1549,0;3.7141,3.9719,0;3.2141,4.8379,0;3.8971,4.6549,0;3.2141,1.9719,0;3.7141,2.8379,0;3.8971,2.1549,0;-1.4259,1.0011,0;-1.6793,.341,0;-1.0192,.0875,0;-4.8481,4.802,0;-5.0311,4.119,0;-4.3481,3.936,0;.7655,4.5789,0;1.2655,3.7129,0;1.4486,4.3959,0;-3.299,10.8151,0;-2.433,10.3151,0;-2.616,10.9981,0;

Duplicates ChEBI192057_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192057_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192057_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192057_s0.sdf

Formula	C₂₄H₃₂O₇S
MW	464.57
InChIKey	DDMWYCBISCBTIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.7672
PSA	116.73
MR	120.425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.92982
PM7_Total_Energy_ev	-5622.95237
PM7_Electronic_Energy_ev	-52968.80125
PM7_Dipole_Debye	3.84734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	450.03
PM7_COSMO_Volue_cubic_ang	555.14
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.6039811326543134
OPENEYE_Name	[(1~{S},2~{S},3~{S},4~{R},5~{R},8~{R},10~{S},13~{S})-3,4,13-trimethyl-5-[(~{Z})-3-methylsulfanylprop-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.3.1.0^{1,10}.0^{3,8}]tetradecan-2-yl] (~{E})-2-methylbut-2-enoate
SMILES	C1(=O)C(C23C(C4(C(CCC(C4C)OC(=O)C=CSC)CC2(O1)O3)C)OC(=O)C(=CC)C)C
Canonical_SMILES	CS/C=CC(=O)O[C@@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)/C(=C/C)/C)[C@@]13[C@@](C2)(O1)OC(=O)[C@H]3C
InChI	1/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3
InChI_3D	1S/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7+/t14-,15+,16+,17+,21-,22+,23+,24-/m0/s1
AuxInfo	1/0/N:19,20,22,21,23,24,3,8,9,2,4,10,5,13,11,12,14,6,7,1,15,16,18,17,26,27,25,30,31,28,29,32/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;w3;s2;s5;;s8;;s1;s8s10;;s9s13;;s12s13s15;s11s15;s10s17;s3;s5;s11;s13;s16;;d1;d6;d7;s1s18;s17s18;s6s14;s7s15;s4s24;s2;s3;s4;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;/rC:;-3.366,7.967,0;2.5981,3.9049,0;-2.866,8.8331,0;2.5981,2.9049,0;-2.866,7.101,0;1.7321,2.4049,0;-1.866,3.6369,0;-2.366,4.5029,0;-2.2321,2.2709,0;-.309,.9511,0;-1.366,2.7709,0;-3.7321,4.869,0;-2.866,5.369,0;0,2.4049,0;-.5,3.2709,0;.5,1.5388,0;-3.0981,1.7709,0;3.4641,4.4049,0;3.4641,2.4049,0;-1.2226,.5443,0;-4.5981,4.369,0;1.0155,4.1459,0;-2.866,10.5651,0;-.5878,-.809,0;-1.866,7.101,0;1.7321,1.4049,0;-2.6913,.8573,0;-3.6859,2.5799,0;-3.366,6.235,0;.866,2.9049,0;-3.366,9.6991,0;-3.866,7.967,0;2.1651,4.1549,0;-2.366,8.8331,0;-2.299,3.3869,0;-1.433,3.8869,0;-2.799,4.2529,0;-1.933,4.7529,0;-2.4821,2.7039,0;-1.9821,1.8379,0;-.559,1.3841,0;-1.116,2.3379,0;-3.9821,5.302,0;-2.433,5.619,0;-.433,2.1549,0;3.7141,3.9719,0;3.2141,4.8379,0;3.8971,4.6549,0;3.2141,1.9719,0;3.7141,2.8379,0;3.8971,2.1549,0;-1.4259,1.0011,0;-1.6793,.341,0;-1.0192,.0875,0;-4.8481,4.802,0;-5.0311,4.119,0;-4.3481,3.936,0;.7655,4.5789,0;1.2655,3.7129,0;1.4486,4.3959,0;-3.299,10.8151,0;-2.433,10.3151,0;-2.616,10.9981,0;
Duplicates	ChEBI192057_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192057_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192057_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192057_s0.sdf