CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190888_s0_p7 (104773)

Formula C₂₉H₃₆N₃O₁₁S

MW 634.68

InChIKey YOOGLPFQFRFMSU-DKXCGNDMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -3.32

logP 1.0373

PSA 286.89

MR 164.471

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -489.49096

PM7_Total_Energy_ev -8035.06887

PM7_Electronic_Energy_ev -82721.69705

PM7_Dipole_Debye 18.37213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.779

PM7_LUMO_Energy_ev 0.764

PM7_COSMO_Area_square_ang 574.41

PM7_COSMO_Volue_cubic_ang 730.66

PM7_Electron_Affinity_ev -0.764

PM7_Ionization_Energy_ev 5.779

PM7_Energy_Gap_ev 6.543

PM7_Global_Hardness_ev 3.2715

PM7_Global_Softness_ev 0.3056701818737582

PM7_Chemical_Potential_ev -2.5075

PM7_Electronigativity_ev 2.5075

PM7_Back_Donation_Energy_ev -0.817875

PM7_Electrophilicity_ev 0.9609592312394926

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R})-1-[[4-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-2,6-dihydroxy-phenyl]methyl]-2-hydroxy-2-methyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc(cc(c1C=Cc2cc(c(c(c2)O)CC(C(C)(C)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)O)O

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H](C(O)(C)C)Cc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)CC[C@H](C(=O)O)[NH3+]

InChI 1/C29H37N3O11S/c1-29(2,43)24(44-14-20(27(40)31-13-26(38)39)32-25(37)8-7-19(30)28(41)42)12-18-22(35)9-15(10-23(18)36)3-4-16-5-6-17(33)11-21(16)34/h3-6,9-11,19-20,24,33-36,43H,7-8,12-14,30H2,1-2H3,(H,31,40)(H,32,37)(H,38,39)(H,41,42)/p-1/fC29H36N3O11S/h30-32H/q-1

InChI_3D 1S/C29H37N3O11S/c1-29(2,43)24(44-14-20(27(40)31-13-26(38)39)32-25(37)8-7-19(30)28(41)42)12-18-22(35)9-15(10-23(18)36)3-4-16-5-6-17(33)11-21(16)34/h3-6,9-11,19-20,24,33-36,43H,7-8,12-14,30H2,1-2H3,(H,31,40)(H,32,37)(H,38,39)(H,41,42)/p+1/b4-3+/t19-,20-,24-/m1/s1

AuxInfo 1/1/N:19,20,14,13,1,2,24,22,3,4,5,21,23,25,7,6,9,8,27,26,12,10,11,28,15,17,16,18,29,30,31,32,37,40,38,39,33,35,41,34,36,42,43,44/E:(1,2)(9,10)(22,23)(35,36)(38,39)(41,42)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;;s2d5;s3d8;d4s8;s5d6;s6;s7w13;;;;;;;s8;s15;s17;s22;;s16s25;s18s24;s21;s19s20s28;s27;s16s23;s15s26;d15;d16;d17;d18;s9;s10;s11;s12;s17;s18;s29;s25s28;s1;s2;s3;s4;s5;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s30;s31;s32;s37;s38;s39;s40;s43;s30;/rC:-.8675,.4975,0;;-3.4707,2.9963,0;-2.6099,4.5028,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6054,3.4976,0;-4.3449,4.4951,0;.8675,.4975,0;-4.3404,3.4899,0;-3.4796,5.0066,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;-3.1098,8.9684,0;-5.473,8.585,0;-7.2197,10.5722,0;-2.4986,12.0711,0;-7.4475,5.1063,0;-7.8236,6.4696,0;-5.2145,4.9888,0;-2.6161,9.8381,0;-6.3501,10.0786,0;-2.1225,10.7078,0;-5.097,7.2217,0;-4.6034,8.0914,0;-1.6289,11.5775,0;-6.0842,5.4824,0;-6.9539,5.976,0;-1.1353,12.4472,0;-5.4804,9.585,0;-4.1097,8.9611,0;-2.6034,8.1061,0;-6.3354,8.0787,0;-8.0821,10.0659,0;-3.3609,11.5647,0;1.7328,-.0038,0;-5.2035,2.9849,0;-3.484,6.0066,0;0,3.0104,0;-7.2271,11.5722,0;-2.5059,13.0711,0;-6.4603,6.8457,0;-5.5906,6.3521,0;-1.3001,.2469,0;0,-.5,0;-3.4685,2.4963,0;-2.1772,4.7534,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.3057,3.2514,0;-7.0127,4.8595,0;-7.8823,5.3531,0;-7.6943,4.6715,0;-8.0704,6.0348,0;-7.5768,6.9044,0;-8.2584,6.7164,0;-5.4613,4.5539,0;-4.9677,5.4236,0;-2.1813,9.5913,0;-3.051,10.0849,0;-6.5969,9.6438,0;-6.1033,10.5135,0;-1.6877,10.461,0;-2.5574,10.9546,0;-5.5318,7.4685,0;-4.6621,6.9749,0;-4.1685,7.8446,0;-1.1941,11.3307,0;-6.331,5.0475,0;-.7004,12.2003,0;-.8885,12.882,0;-5.0492,9.8382,0;-4.3629,9.3922,0;2.1662,.2456,0;-5.638,3.2323,0;-3.0521,6.2585,0;.433,3.2604,0;-6.7134,7.2768,0;-1.5701,12.694,0;

Duplicates ChEBI190888_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190888_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190888_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190888_s0_p7.sdf

Formula	C₂₉H₃₆N₃O₁₁S
MW	634.68
InChIKey	YOOGLPFQFRFMSU-DKXCGNDMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-3.32
logP	1.0373
PSA	286.89
MR	164.471
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-489.49096
PM7_Total_Energy_ev	-8035.06887
PM7_Electronic_Energy_ev	-82721.69705
PM7_Dipole_Debye	18.37213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.779
PM7_LUMO_Energy_ev	0.764
PM7_COSMO_Area_square_ang	574.41
PM7_COSMO_Volue_cubic_ang	730.66
PM7_Electron_Affinity_ev	-0.764
PM7_Ionization_Energy_ev	5.779
PM7_Energy_Gap_ev	6.543
PM7_Global_Hardness_ev	3.2715
PM7_Global_Softness_ev	0.3056701818737582
PM7_Chemical_Potential_ev	-2.5075
PM7_Electronigativity_ev	2.5075
PM7_Back_Donation_Energy_ev	-0.817875
PM7_Electrophilicity_ev	0.9609592312394926
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R})-1-[[4-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-2,6-dihydroxy-phenyl]methyl]-2-hydroxy-2-methyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(cc(c1C=Cc2cc(c(c(c2)O)CC(C(C)(C)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)O)O
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H](C(O)(C)C)Cc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C29H37N3O11S/c1-29(2,43)24(44-14-20(27(40)31-13-26(38)39)32-25(37)8-7-19(30)28(41)42)12-18-22(35)9-15(10-23(18)36)3-4-16-5-6-17(33)11-21(16)34/h3-6,9-11,19-20,24,33-36,43H,7-8,12-14,30H2,1-2H3,(H,31,40)(H,32,37)(H,38,39)(H,41,42)/p-1/fC29H36N3O11S/h30-32H/q-1
InChI_3D	1S/C29H37N3O11S/c1-29(2,43)24(44-14-20(27(40)31-13-26(38)39)32-25(37)8-7-19(30)28(41)42)12-18-22(35)9-15(10-23(18)36)3-4-16-5-6-17(33)11-21(16)34/h3-6,9-11,19-20,24,33-36,43H,7-8,12-14,30H2,1-2H3,(H,31,40)(H,32,37)(H,38,39)(H,41,42)/p+1/b4-3+/t19-,20-,24-/m1/s1
AuxInfo	1/1/N:19,20,14,13,1,2,24,22,3,4,5,21,23,25,7,6,9,8,27,26,12,10,11,28,15,17,16,18,29,30,31,32,37,40,38,39,33,35,41,34,36,42,43,44/E:(1,2)(9,10)(22,23)(35,36)(38,39)(41,42)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;;s2d5;s3d8;d4s8;s5d6;s6;s7w13;;;;;;;s8;s15;s17;s22;;s16s25;s18s24;s21;s19s20s28;s27;s16s23;s15s26;d15;d16;d17;d18;s9;s10;s11;s12;s17;s18;s29;s25s28;s1;s2;s3;s4;s5;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s30;s31;s32;s37;s38;s39;s40;s43;s30;/rC:-.8675,.4975,0;;-3.4707,2.9963,0;-2.6099,4.5028,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6054,3.4976,0;-4.3449,4.4951,0;.8675,.4975,0;-4.3404,3.4899,0;-3.4796,5.0066,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;-3.1098,8.9684,0;-5.473,8.585,0;-7.2197,10.5722,0;-2.4986,12.0711,0;-7.4475,5.1063,0;-7.8236,6.4696,0;-5.2145,4.9888,0;-2.6161,9.8381,0;-6.3501,10.0786,0;-2.1225,10.7078,0;-5.097,7.2217,0;-4.6034,8.0914,0;-1.6289,11.5775,0;-6.0842,5.4824,0;-6.9539,5.976,0;-1.1353,12.4472,0;-5.4804,9.585,0;-4.1097,8.9611,0;-2.6034,8.1061,0;-6.3354,8.0787,0;-8.0821,10.0659,0;-3.3609,11.5647,0;1.7328,-.0038,0;-5.2035,2.9849,0;-3.484,6.0066,0;0,3.0104,0;-7.2271,11.5722,0;-2.5059,13.0711,0;-6.4603,6.8457,0;-5.5906,6.3521,0;-1.3001,.2469,0;0,-.5,0;-3.4685,2.4963,0;-2.1772,4.7534,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.3057,3.2514,0;-7.0127,4.8595,0;-7.8823,5.3531,0;-7.6943,4.6715,0;-8.0704,6.0348,0;-7.5768,6.9044,0;-8.2584,6.7164,0;-5.4613,4.5539,0;-4.9677,5.4236,0;-2.1813,9.5913,0;-3.051,10.0849,0;-6.5969,9.6438,0;-6.1033,10.5135,0;-1.6877,10.461,0;-2.5574,10.9546,0;-5.5318,7.4685,0;-4.6621,6.9749,0;-4.1685,7.8446,0;-1.1941,11.3307,0;-6.331,5.0475,0;-.7004,12.2003,0;-.8885,12.882,0;-5.0492,9.8382,0;-4.3629,9.3922,0;2.1662,.2456,0;-5.638,3.2323,0;-3.0521,6.2585,0;.433,3.2604,0;-6.7134,7.2768,0;-1.5701,12.694,0;
Duplicates	ChEBI190888_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190888_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190888_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190888_s0_p7.sdf