CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9165 (4132)

Formula C₂₀H₂₆N₂O₈S

MW 454.49

InChIKey ITMLCHOGYDYPNT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.1

logP -1.1139

PSA 158.98

MR 114.083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.60841

PM7_Total_Energy_ev -5719.30804

PM7_Electronic_Energy_ev -53537.90296

PM7_Dipole_Debye 3.16155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 388.4

PM7_COSMO_Volue_cubic_ang 506.22

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 3.148181405964699

OPENEYE_Name [(1~{R},3~{S},4~{S},5~{S},5'~{R},7~{R},10~{R})-3-hydroxy-10-(hydroxymethyl)-4',4',5',11-tetramethyl-3',9,12-trioxo-spiro[13-thia-8,11-diazatetracyclo[8.2.1.0^{1,8}.0^{3,7}]tridecane-5,2'-tetrahydrofuran]-4-yl] acetate

SMILES C1(=O)C2(CC3C(C2OC(=O)C)(CC45N3C(=O)C(S4)(N(C5=O)C)CO)O)OC(C1(C)C)C

Canonical_SMILES OC[C@@]12S[C@@]3(N(C1=O)[C@H]1[C@](C3)(O)[C@@H]([C@]3(C1)O[C@@H](C(C3=O)(C)C)C)OC(=O)C)C(=O)N2C

InChI 1/C20H26N2O8S/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3

InChI_3D 1S/C20H26N2O8S/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1

AuxInfo 1/0/N:16,15,17,18,19,5,6,20,9,4,7,1,8,2,3,11,14,10,12,13,22,21,29,26,23,24,25,28,30,27,31/E:(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;;s1s5s8;s1s9;s2s6;s3;s6s7s8;s4;s9;s11;s11;;s13;s3s7s12;s2s13s19;d1;d2;d3;d4;s9s10;s14;s20;s4s8;s12s13;s5;s5;s6;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s28;s29;/rC:;-4.0451,-1.3143,0;-5.3722,-3.6666,0;-1.98,1.8883,0;-.618,-1.9021,0;-2.9271,-.9511,0;-1.618,-1.9021,0;-1.118,-.3633,0;1.309,-.9511,0;-.309,-.9511,0;1,0,0;-3.2361,-1.9021,0;-5.0632,-2.7156,0;-1.9271,-.9511,0;-2.6491,2.6314,0;2.184,-2.4666,0;.8955,.9945,0;2.7118,.3638,0;-6.3744,-.6924,0;-6.0413,-2.5077,0;-4.5632,-4.2544,0;-4.9586,-1.7211,0;-.5878,.809,0;-3.9406,-.3198,0;-6.3232,-3.9757,0;-1.0018,2.0962,0;.5,-1.5388,0;-2.2361,0,0;-7.0195,-2.2998,0;-2.289,.9372,0;-4.0632,-2.7156,0;-.129,-2.0061,0;-.6703,-2.3994,0;-3.4161,-.8471,0;-2.8748,-.4538,0;-2.0225,-2.196,0;-.7835,.0083,0;1.7658,-.7477,0;-3.0207,2.2969,0;-2.2776,2.966,0;-2.9837,3.003,0;1.751,-2.7166,0;2.434,-2.8996,0;2.617,-2.2166,0;.3982,.9423,0;1.3927,1.0468,0;.8432,1.4918,0;2.8157,-.1252,0;2.6078,.8529,0;3.2008,.4678,0;-6.6683,-1.0969,0;-6.0805,-.2879,0;-6.7789,-.3985,0;-6.1453,-2.9967,0;-5.9374,-2.0186,0;-1.9015,.3716,0;-7.354,-2.6713,0;

Duplicates ChEBI9165

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9165.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9165.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9165.sdf

Formula	C₂₀H₂₆N₂O₈S
MW	454.49
InChIKey	ITMLCHOGYDYPNT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.1
logP	-1.1139
PSA	158.98
MR	114.083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.60841
PM7_Total_Energy_ev	-5719.30804
PM7_Electronic_Energy_ev	-53537.90296
PM7_Dipole_Debye	3.16155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	388.4
PM7_COSMO_Volue_cubic_ang	506.22
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	3.148181405964699
OPENEYE_Name	[(1~{R},3~{S},4~{S},5~{S},5'~{R},7~{R},10~{R})-3-hydroxy-10-(hydroxymethyl)-4',4',5',11-tetramethyl-3',9,12-trioxo-spiro[13-thia-8,11-diazatetracyclo[8.2.1.0^{1,8}.0^{3,7}]tridecane-5,2'-tetrahydrofuran]-4-yl] acetate
SMILES	C1(=O)C2(CC3C(C2OC(=O)C)(CC45N3C(=O)C(S4)(N(C5=O)C)CO)O)OC(C1(C)C)C
Canonical_SMILES	OC[C@@]12S[C@@]3(N(C1=O)[C@H]1[C@](C3)(O)[C@@H]([C@]3(C1)O[C@@H](C(C3=O)(C)C)C)OC(=O)C)C(=O)N2C
InChI	1/C20H26N2O8S/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3
InChI_3D	1S/C20H26N2O8S/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1
AuxInfo	1/0/N:16,15,17,18,19,5,6,20,9,4,7,1,8,2,3,11,14,10,12,13,22,21,29,26,23,24,25,28,30,27,31/E:(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;;s1s5s8;s1s9;s2s6;s3;s6s7s8;s4;s9;s11;s11;;s13;s3s7s12;s2s13s19;d1;d2;d3;d4;s9s10;s14;s20;s4s8;s12s13;s5;s5;s6;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s28;s29;/rC:;-4.0451,-1.3143,0;-5.3722,-3.6666,0;-1.98,1.8883,0;-.618,-1.9021,0;-2.9271,-.9511,0;-1.618,-1.9021,0;-1.118,-.3633,0;1.309,-.9511,0;-.309,-.9511,0;1,0,0;-3.2361,-1.9021,0;-5.0632,-2.7156,0;-1.9271,-.9511,0;-2.6491,2.6314,0;2.184,-2.4666,0;.8955,.9945,0;2.7118,.3638,0;-6.3744,-.6924,0;-6.0413,-2.5077,0;-4.5632,-4.2544,0;-4.9586,-1.7211,0;-.5878,.809,0;-3.9406,-.3198,0;-6.3232,-3.9757,0;-1.0018,2.0962,0;.5,-1.5388,0;-2.2361,0,0;-7.0195,-2.2998,0;-2.289,.9372,0;-4.0632,-2.7156,0;-.129,-2.0061,0;-.6703,-2.3994,0;-3.4161,-.8471,0;-2.8748,-.4538,0;-2.0225,-2.196,0;-.7835,.0083,0;1.7658,-.7477,0;-3.0207,2.2969,0;-2.2776,2.966,0;-2.9837,3.003,0;1.751,-2.7166,0;2.434,-2.8996,0;2.617,-2.2166,0;.3982,.9423,0;1.3927,1.0468,0;.8432,1.4918,0;2.8157,-.1252,0;2.6078,.8529,0;3.2008,.4678,0;-6.6683,-1.0969,0;-6.0805,-.2879,0;-6.7789,-.3985,0;-6.1453,-2.9967,0;-5.9374,-2.0186,0;-1.9015,.3716,0;-7.354,-2.6713,0;
Duplicates	ChEBI9165
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9165.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9165.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9165.sdf