CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108701_s0 (9320)

Formula C₂₄H₄₃NO₁₂S

MW 569.66

InChIKey FTEWUYAVNNJGHT-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 23

Unbranched_Chain 9

Chiral_Centers 10

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.43

logP -1.2179

PSA 229.77

MR 135.357

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -541.44932

PM7_Total_Energy_ev -7435.96897

PM7_Electronic_Energy_ev -68328.41865

PM7_Dipole_Debye 2.38137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -0.388

PM7_COSMO_Area_square_ang 580.14

PM7_COSMO_Volue_cubic_ang 670.74

PM7_Electron_Affinity_ev 0.388

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.686

PM7_Electronigativity_ev 4.686

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.554513261982317

OPENEYE_Name methyl 9-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydrothiopyran-2-yl]oxy-tetrahydropyran-2-yl]oxynonanoate

SMILES C(=O)(C)NC1C(C(C(OC1OCCCCCCCCC(=O)OC)CO)OC2C(C(C(C(S2)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCCCCCCCCC(=O)OC)[C@H]([C@H]([C@@H]1O[C@@H]1S[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C

InChI 1/C24H43NO12S/c1-13(28)25-17-19(31)22(37-24-21(33)20(32)18(30)15(12-27)38-24)14(11-26)36-23(17)35-10-8-6-4-3-5-7-9-16(29)34-2/h14-15,17-24,26-27,30-33H,3-12H2,1-2H3,(H,25,28)/f/h25H

InChI_3D 1S/C24H43NO12S/c1-13(28)25-17-19(31)22(37-24-21(33)20(32)18(30)15(12-27)38-24)14(11-26)36-23(17)35-10-8-6-4-3-5-7-9-16(29)34-2/h14-15,17-24,26-27,30-33H,3-12H2,1-2H3,(H,25,28)/t14-,15-,17+,18+,19-,20+,21-,22-,23-,24-/m1/s1

AuxInfo 1/1/N:13,14,20,21,19,22,18,23,15,24,16,17,1,9,10,2,3,7,4,5,8,6,11,12,25,33,34,26,27,31,29,30,32,35,37,28,36,38/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s5;s5;s6;s7;s3;s8;s1;;s2;s9;s10;s15;s18;s19;s20;s21;s22;s23;s1s3;d1;d2;s9s11;s4;s5;s7;s8;s16;s17;s2s14;s6s12;s11s24;s10s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;s33;s34;/rC:-2.4473,-1.3237,0;-11.4505,-.3848,0;-.8675,.4975,0;;5.3113,.9776,0;.8675,.4975,0;5.3172,-.0224,0;4.4452,1.4776,0;.8675,1.5027,0;4.4481,-.5276,0;-.8675,1.5027,0;3.5762,.9724,0;-2.7875,-2.264,0;-12.7751,-1.5008,0;-10.466,-.2093,0;1.4725,3.1448,0;3.3325,-1.8759,0;-9.4816,-.0337,0;-8.4971,.1419,0;-7.5126,.3175,0;-6.5282,.4931,0;-5.5437,.6687,0;-4.5592,.8443,0;-3.5748,1.0198,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-12.0948,.3799,0;0,2.0104,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;1.8182,4.0831,0;2.695,-2.6463,0;-11.7907,-1.3252,0;2.5912,.7997,0;-2.5903,1.1954,0;3.5732,-.0327,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;1.0376,.0273,0;5.49,-.4915,0;4.7662,1.8609,0;1.3597,1.4149,0;4.7714,-.909,0;-1.0404,1.9719,0;3.4047,1.4421,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-12.6873,-1.993,0;-12.8629,-1.0086,0;-13.2674,-1.5886,0;-10.5538,.283,0;-10.3782,-.7015,0;1.0033,3.3177,0;1.9417,2.9719,0;3.7178,-2.1946,0;2.9473,-1.5571,0;-9.5694,.4586,0;-9.3938,-.5259,0;-8.5849,.6341,0;-8.4093,-.3503,0;-7.6004,.8097,0;-7.4248,-.1747,0;-6.616,.9853,0;-6.4404,.0009,0;-5.6315,1.1609,0;-5.4559,.1764,0;-4.647,1.3365,0;-4.4714,.352,0;-3.6626,1.5121,0;-3.487,.5276,0;-1.1407,-1.5305,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;3.4877,3.2861,0;1.4983,4.4674,0;2.8693,-3.115,0;

Duplicates CHEMBL108701_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108701_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108701_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108701_s0.sdf

Formula	C₂₄H₄₃NO₁₂S
MW	569.66
InChIKey	FTEWUYAVNNJGHT-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	23
Unbranched_Chain	9
Chiral_Centers	10
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.43
logP	-1.2179
PSA	229.77
MR	135.357
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-541.44932
PM7_Total_Energy_ev	-7435.96897
PM7_Electronic_Energy_ev	-68328.41865
PM7_Dipole_Debye	2.38137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-0.388
PM7_COSMO_Area_square_ang	580.14
PM7_COSMO_Volue_cubic_ang	670.74
PM7_Electron_Affinity_ev	0.388
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.686
PM7_Electronigativity_ev	4.686
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.554513261982317
OPENEYE_Name	methyl 9-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydrothiopyran-2-yl]oxy-tetrahydropyran-2-yl]oxynonanoate
SMILES	C(=O)(C)NC1C(C(C(OC1OCCCCCCCCC(=O)OC)CO)OC2C(C(C(C(S2)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCCCCCCCCC(=O)OC)[C@H]([C@H]([C@@H]1O[C@@H]1S[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C
InChI	1/C24H43NO12S/c1-13(28)25-17-19(31)22(37-24-21(33)20(32)18(30)15(12-27)38-24)14(11-26)36-23(17)35-10-8-6-4-3-5-7-9-16(29)34-2/h14-15,17-24,26-27,30-33H,3-12H2,1-2H3,(H,25,28)/f/h25H
InChI_3D	1S/C24H43NO12S/c1-13(28)25-17-19(31)22(37-24-21(33)20(32)18(30)15(12-27)38-24)14(11-26)36-23(17)35-10-8-6-4-3-5-7-9-16(29)34-2/h14-15,17-24,26-27,30-33H,3-12H2,1-2H3,(H,25,28)/t14-,15-,17+,18+,19-,20+,21-,22-,23-,24-/m1/s1
AuxInfo	1/1/N:13,14,20,21,19,22,18,23,15,24,16,17,1,9,10,2,3,7,4,5,8,6,11,12,25,33,34,26,27,31,29,30,32,35,37,28,36,38/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s5;s5;s6;s7;s3;s8;s1;;s2;s9;s10;s15;s18;s19;s20;s21;s22;s23;s1s3;d1;d2;s9s11;s4;s5;s7;s8;s16;s17;s2s14;s6s12;s11s24;s10s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;s33;s34;/rC:-2.4473,-1.3237,0;-11.4505,-.3848,0;-.8675,.4975,0;;5.3113,.9776,0;.8675,.4975,0;5.3172,-.0224,0;4.4452,1.4776,0;.8675,1.5027,0;4.4481,-.5276,0;-.8675,1.5027,0;3.5762,.9724,0;-2.7875,-2.264,0;-12.7751,-1.5008,0;-10.466,-.2093,0;1.4725,3.1448,0;3.3325,-1.8759,0;-9.4816,-.0337,0;-8.4971,.1419,0;-7.5126,.3175,0;-6.5282,.4931,0;-5.5437,.6687,0;-4.5592,.8443,0;-3.5748,1.0198,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-12.0948,.3799,0;0,2.0104,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;1.8182,4.0831,0;2.695,-2.6463,0;-11.7907,-1.3252,0;2.5912,.7997,0;-2.5903,1.1954,0;3.5732,-.0327,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;1.0376,.0273,0;5.49,-.4915,0;4.7662,1.8609,0;1.3597,1.4149,0;4.7714,-.909,0;-1.0404,1.9719,0;3.4047,1.4421,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-12.6873,-1.993,0;-12.8629,-1.0086,0;-13.2674,-1.5886,0;-10.5538,.283,0;-10.3782,-.7015,0;1.0033,3.3177,0;1.9417,2.9719,0;3.7178,-2.1946,0;2.9473,-1.5571,0;-9.5694,.4586,0;-9.3938,-.5259,0;-8.5849,.6341,0;-8.4093,-.3503,0;-7.6004,.8097,0;-7.4248,-.1747,0;-6.616,.9853,0;-6.4404,.0009,0;-5.6315,1.1609,0;-5.4559,.1764,0;-4.647,1.3365,0;-4.4714,.352,0;-3.6626,1.5121,0;-3.487,.5276,0;-1.1407,-1.5305,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;3.4877,3.2861,0;1.4983,4.4674,0;2.8693,-3.115,0;
Duplicates	CHEMBL108701_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108701_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108701_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108701_s0.sdf