CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179634_s0 (95595)

Formula C₂₄H₂₇N₃O₁₀S

MW 549.55

InChIKey QGESYIGEZXWVIN-NZRUPFPENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.35

logP 0.0907

PSA 213.28

MR 136.389

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.22942

PM7_Total_Energy_ev -6999.96827

PM7_Electronic_Energy_ev -65812.28353

PM7_Dipole_Debye 4.67618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.107

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 478.18

PM7_COSMO_Volue_cubic_ang 619.14

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 8.107

PM7_Energy_Gap_ev 6.777

PM7_Global_Hardness_ev 3.3885

PM7_Global_Softness_ev 0.29511583296443855

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -0.847125

PM7_Electrophilicity_ev 3.2852651984653978

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[6-[2-[4-[[(5~{S})-2,4-dioxothiazolidin-5-yl]methyl]phenoxy]ethyl-methyl-amino]-3-pyridyl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1CC2C(=O)NC(=O)S2)OCCN(c3ccc(cn3)OC4C(C(C(C(O4)C(=O)O)O)O)O)C

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OCCN(c1ccc(cn1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)C

InChI 1/C24H27N3O10S/c1-27(8-9-35-13-4-2-12(3-5-13)10-15-21(31)26-24(34)38-15)16-7-6-14(11-25-16)36-23-19(30)17(28)18(29)20(37-23)22(32)33/h2-7,11,15,17-20,23,28-30H,8-10H2,1H3,(H,32,33)(H,26,31,34)/f/h26,32H

InChI_3D 1S/C24H27N3O10S/c1-27(8-9-35-13-4-2-12(3-5-13)10-15-21(31)26-24(34)38-15)16-7-6-14(11-25-16)36-23-19(30)17(28)18(29)20(37-23)22(32)33/h2-7,11,15,17-20,23,28-30H,8-10H2,1H3,(H,32,33)(H,26,31,34)/t15-,17-,18+,19-,20+,23-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,23,24,22,7,8,9,10,15,11,18,17,19,16,12,14,20,13,25,26,27,34,33,35,28,30,32,29,37,36,31,38/E:(2,3)(4,5)(32,33)/F:21,1,2,3,4,5,6,23,24,22,7,8,9,10,15,11,18,17,19,16,12,14,20,13,25,26,27,34,33,35,28,32,30,29,37,36,31,38/E:(2,3)(4,5)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;s12;s14;s16;s17;s18;s19;;s8s15;;s23;s7d11;s12s13;s11s21s23;d12;d13;d14;s16s20;s14;s17;s18;s19;s10s20;s9s24;s13s15;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s32;s33;s34;s35;/rC:-4.1043,-1.6448,0;-5.8393,-1.6499,0;-4.1073,-.6396,0;-5.8423,-.6447,0;;-.8675,.4975,0;.8675,1.5027,0;-4.9704,-2.1448,0;-4.9763,-.1344,0;.8675,.4975,0;-.8675,1.5027,0;-3.9682,-4.7853,0;-4.3001,-6.3729,0;3.5954,-1.5588,0;-4.9623,-4.8948,0;3.9314,-.6169,0;4.5756,.1547,0;4.2285,1.0926,0;3.2438,1.2666,0;2.5995,.495,0;-2.3886,3.3732,0;-4.9674,-3.1448,0;-3.2502,1.8707,0;-4.1147,1.3681,0;0,2.0104,0;-3.5588,-5.6992,0;-2.3856,2.3732,0;-3.4714,-3.9175,0;-4.1919,-7.367,0;2.6117,-1.7388,0;2.9401,-.4507,0;4.2431,-2.3207,0;6.0873,1.0364,0;4.2259,2.8426,0;2.377,1.7653,0;1.7328,-.0038,0;-4.9793,.8656,0;-5.1713,-5.873,0;-3.671,-1.8941,0;-6.2712,-1.9018,0;-3.6743,-.3896,0;-6.2768,-.3972,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-5.4596,-4.843,0;4.3655,-.865,0;4.8983,-.2272,0;4.7206,1.1811,0;3.4145,1.7366,0;2.278,.8778,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-5.4674,-3.1463,0;-4.4674,-3.1433,0;-2.9989,1.4384,0;-3.5014,2.3029,0;-4.366,1.8004,0;-3.8634,.9358,0;-3.0694,-5.8015,0;4.0751,-2.7917,0;6.5214,.7883,0;4.6585,3.0932,0;2.3762,2.2653,0;

Duplicates ChEBI179634_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179634_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179634_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179634_s0.sdf

Formula	C₂₄H₂₇N₃O₁₀S
MW	549.55
InChIKey	QGESYIGEZXWVIN-NZRUPFPENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.35
logP	0.0907
PSA	213.28
MR	136.389
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.22942
PM7_Total_Energy_ev	-6999.96827
PM7_Electronic_Energy_ev	-65812.28353
PM7_Dipole_Debye	4.67618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.107
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	478.18
PM7_COSMO_Volue_cubic_ang	619.14
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	8.107
PM7_Energy_Gap_ev	6.777
PM7_Global_Hardness_ev	3.3885
PM7_Global_Softness_ev	0.29511583296443855
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-0.847125
PM7_Electrophilicity_ev	3.2852651984653978
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[6-[2-[4-[[(5~{S})-2,4-dioxothiazolidin-5-yl]methyl]phenoxy]ethyl-methyl-amino]-3-pyridyl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1CC2C(=O)NC(=O)S2)OCCN(c3ccc(cn3)OC4C(C(C(C(O4)C(=O)O)O)O)O)C
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OCCN(c1ccc(cn1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)C
InChI	1/C24H27N3O10S/c1-27(8-9-35-13-4-2-12(3-5-13)10-15-21(31)26-24(34)38-15)16-7-6-14(11-25-16)36-23-19(30)17(28)18(29)20(37-23)22(32)33/h2-7,11,15,17-20,23,28-30H,8-10H2,1H3,(H,32,33)(H,26,31,34)/f/h26,32H
InChI_3D	1S/C24H27N3O10S/c1-27(8-9-35-13-4-2-12(3-5-13)10-15-21(31)26-24(34)38-15)16-7-6-14(11-25-16)36-23-19(30)17(28)18(29)20(37-23)22(32)33/h2-7,11,15,17-20,23,28-30H,8-10H2,1H3,(H,32,33)(H,26,31,34)/t15-,17-,18+,19-,20+,23-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,23,24,22,7,8,9,10,15,11,18,17,19,16,12,14,20,13,25,26,27,34,33,35,28,30,32,29,37,36,31,38/E:(2,3)(4,5)(32,33)/F:21,1,2,3,4,5,6,23,24,22,7,8,9,10,15,11,18,17,19,16,12,14,20,13,25,26,27,34,33,35,28,32,30,29,37,36,31,38/E:(2,3)(4,5)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;s12;s14;s16;s17;s18;s19;;s8s15;;s23;s7d11;s12s13;s11s21s23;d12;d13;d14;s16s20;s14;s17;s18;s19;s10s20;s9s24;s13s15;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s32;s33;s34;s35;/rC:-4.1043,-1.6448,0;-5.8393,-1.6499,0;-4.1073,-.6396,0;-5.8423,-.6447,0;;-.8675,.4975,0;.8675,1.5027,0;-4.9704,-2.1448,0;-4.9763,-.1344,0;.8675,.4975,0;-.8675,1.5027,0;-3.9682,-4.7853,0;-4.3001,-6.3729,0;3.5954,-1.5588,0;-4.9623,-4.8948,0;3.9314,-.6169,0;4.5756,.1547,0;4.2285,1.0926,0;3.2438,1.2666,0;2.5995,.495,0;-2.3886,3.3732,0;-4.9674,-3.1448,0;-3.2502,1.8707,0;-4.1147,1.3681,0;0,2.0104,0;-3.5588,-5.6992,0;-2.3856,2.3732,0;-3.4714,-3.9175,0;-4.1919,-7.367,0;2.6117,-1.7388,0;2.9401,-.4507,0;4.2431,-2.3207,0;6.0873,1.0364,0;4.2259,2.8426,0;2.377,1.7653,0;1.7328,-.0038,0;-4.9793,.8656,0;-5.1713,-5.873,0;-3.671,-1.8941,0;-6.2712,-1.9018,0;-3.6743,-.3896,0;-6.2768,-.3972,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-5.4596,-4.843,0;4.3655,-.865,0;4.8983,-.2272,0;4.7206,1.1811,0;3.4145,1.7366,0;2.278,.8778,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-5.4674,-3.1463,0;-4.4674,-3.1433,0;-2.9989,1.4384,0;-3.5014,2.3029,0;-4.366,1.8004,0;-3.8634,.9358,0;-3.0694,-5.8015,0;4.0751,-2.7917,0;6.5214,.7883,0;4.6585,3.0932,0;2.3762,2.2653,0;
Duplicates	ChEBI179634_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179634_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179634_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179634_s0.sdf