CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193917_s0_p7 (107258)

Formula C₂₉H₃₆N₃O₁₀S

MW 618.68

InChIKey HBODFLSOLXFTIF-XEZJFPSENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.4

logP 1.9232

PSA 266.66

MR 161.618

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -455.71796

PM7_Total_Energy_ev -7739.81215

PM7_Electronic_Energy_ev -82814.91756

PM7_Dipole_Debye 14.32612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.502

PM7_LUMO_Energy_ev 1.065

PM7_COSMO_Area_square_ang 506.02

PM7_COSMO_Volue_cubic_ang 732.77

PM7_Electron_Affinity_ev -1.065

PM7_Ionization_Energy_ev 6.502

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -2.7185

PM7_Electronigativity_ev 2.7185

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 0.9766409739659045

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{S})-1-[3,5-dihydroxy-4-[(~{E})-3-methylbut-1-enyl]phenyl]-2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc(ccc1C(C(c2cc(c(c(c2)O)C=CC(C)C)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)O

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@H](c1ccc(cc1)O)O)c1cc(O)c(c(c1)O)/C=C/C(C)C)CC[C@H](C(=O)O)[NH3+]

InChI 1/C29H37N3O10S/c1-15(2)3-8-19-22(34)11-17(12-23(19)35)27(26(39)16-4-6-18(33)7-5-16)43-14-21(28(40)31-13-25(37)38)32-24(36)10-9-20(30)29(41)42/h3-8,11-12,15,20-21,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/p-1/fC29H36N3O10S/h30-32H/q-1

InChI_3D 1S/C29H37N3O10S/c1-15(2)3-8-19-22(34)11-17(12-23(19)35)27(26(39)16-4-6-18(33)7-5-16)43-14-21(28(40)31-13-25(37)38)32-24(36)10-9-20(30)29(41)42/h3-8,11-12,15,20-21,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/p+1/b8-3+/t20-,21-,26+,27-/m1/s1

AuxInfo 1/1/N:19,20,14,1,2,3,4,13,23,21,5,6,22,24,27,8,9,10,7,29,28,11,12,15,17,25,26,16,18,30,31,32,37,38,39,33,35,40,42,34,36,41,43/E:(1,2)(4,5)(6,7)(11,12)(22,23)(34,35)(37,38)(41,42)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s7;w13;;;;;;;s15;s17;s21;;s8;s9s25;s14s19s20;s16s24;s18s23;s29;s16s22;s15s28;d15;d16;d17;d18;s10;s11;s12;s17;s18;s25;s24s26;s1;s2;s3;s4;s5;s6;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s37;s38;s39;s42;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2513,-1.8653,0;3.2539,-.1302,0;4.7552,-.9999,0;;2.75,-1,0;0,2.0104,0;4.2513,-1.8697,0;4.259,-.1257,0;5.7551,-1.0043,0;6.259,-.1405,0;1.866,-5.5,0;0,-4,0;-2.5,-4.866,0;.866,-8.5,0;7.2633,.8551,0;7.2545,-1.1449,0;1.866,-6.5,0;-1.5,-4.866,0;1.866,-7.5,0;1,-3,0;0,-1,0;1,-1,0;7.2589,-.1449,0;1,-4,0;1.866,-8.5,0;1.866,-9.5,0;-.5,-4.866,0;1,-5,0;2.7321,-5,0;-.5,-3.134,0;-3,-4,0;.366,-7.634,0;0,3.0104,0;4.7488,-2.7372,0;4.7603,.7396,0;-3,-5.7321,0;.366,-9.366,0;0,-2,0;1,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0006,-2.298,0;3.0032,.3024,0;6.0032,-1.4384,0;6.0109,.2936,0;6.7634,.8573,0;7.7633,.8529,0;7.2655,1.3551,0;7.7545,-1.1471,0;6.7545,-1.1427,0;7.2523,-1.6449,0;2.366,-6.5,0;1.366,-6.5,0;-1.5,-4.366,0;-1.5,-5.366,0;2.366,-7.5,0;1.366,-7.5,0;1.5,-3,0;.5,-3,0;-.5,-1,0;1,-.5,0;7.7589,-.1471,0;1.5,-4,0;2.366,-8.5,0;2.366,-9.5,0;1.366,-9.5,0;-.25,-5.299,0;.567,-5.25,0;-.433,3.2604,0;5.2488,-2.7386,0;4.5109,1.1729,0;-.433,-2.25,0;1.866,-10,0;

Duplicates ChEBI193917_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193917_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193917_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193917_s0_p7.sdf

Formula	C₂₉H₃₆N₃O₁₀S
MW	618.68
InChIKey	HBODFLSOLXFTIF-XEZJFPSENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.4
logP	1.9232
PSA	266.66
MR	161.618
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-455.71796
PM7_Total_Energy_ev	-7739.81215
PM7_Electronic_Energy_ev	-82814.91756
PM7_Dipole_Debye	14.32612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.502
PM7_LUMO_Energy_ev	1.065
PM7_COSMO_Area_square_ang	506.02
PM7_COSMO_Volue_cubic_ang	732.77
PM7_Electron_Affinity_ev	-1.065
PM7_Ionization_Energy_ev	6.502
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-2.7185
PM7_Electronigativity_ev	2.7185
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	0.9766409739659045
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{S})-1-[3,5-dihydroxy-4-[(~{E})-3-methylbut-1-enyl]phenyl]-2-hydroxy-2-(4-hydroxyphenyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(ccc1C(C(c2cc(c(c(c2)O)C=CC(C)C)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@H](c1ccc(cc1)O)O)c1cc(O)c(c(c1)O)/C=C/C(C)C)CC[C@H](C(=O)O)[NH3+]
InChI	1/C29H37N3O10S/c1-15(2)3-8-19-22(34)11-17(12-23(19)35)27(26(39)16-4-6-18(33)7-5-16)43-14-21(28(40)31-13-25(37)38)32-24(36)10-9-20(30)29(41)42/h3-8,11-12,15,20-21,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/p-1/fC29H36N3O10S/h30-32H/q-1
InChI_3D	1S/C29H37N3O10S/c1-15(2)3-8-19-22(34)11-17(12-23(19)35)27(26(39)16-4-6-18(33)7-5-16)43-14-21(28(40)31-13-25(37)38)32-24(36)10-9-20(30)29(41)42/h3-8,11-12,15,20-21,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/p+1/b8-3+/t20-,21-,26+,27-/m1/s1
AuxInfo	1/1/N:19,20,14,1,2,3,4,13,23,21,5,6,22,24,27,8,9,10,7,29,28,11,12,15,17,25,26,16,18,30,31,32,37,38,39,33,35,40,42,34,36,41,43/E:(1,2)(4,5)(6,7)(11,12)(22,23)(34,35)(37,38)(41,42)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s7;w13;;;;;;;s15;s17;s21;;s8;s9s25;s14s19s20;s16s24;s18s23;s29;s16s22;s15s28;d15;d16;d17;d18;s10;s11;s12;s17;s18;s25;s24s26;s1;s2;s3;s4;s5;s6;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s37;s38;s39;s42;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2513,-1.8653,0;3.2539,-.1302,0;4.7552,-.9999,0;;2.75,-1,0;0,2.0104,0;4.2513,-1.8697,0;4.259,-.1257,0;5.7551,-1.0043,0;6.259,-.1405,0;1.866,-5.5,0;0,-4,0;-2.5,-4.866,0;.866,-8.5,0;7.2633,.8551,0;7.2545,-1.1449,0;1.866,-6.5,0;-1.5,-4.866,0;1.866,-7.5,0;1,-3,0;0,-1,0;1,-1,0;7.2589,-.1449,0;1,-4,0;1.866,-8.5,0;1.866,-9.5,0;-.5,-4.866,0;1,-5,0;2.7321,-5,0;-.5,-3.134,0;-3,-4,0;.366,-7.634,0;0,3.0104,0;4.7488,-2.7372,0;4.7603,.7396,0;-3,-5.7321,0;.366,-9.366,0;0,-2,0;1,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0006,-2.298,0;3.0032,.3024,0;6.0032,-1.4384,0;6.0109,.2936,0;6.7634,.8573,0;7.7633,.8529,0;7.2655,1.3551,0;7.7545,-1.1471,0;6.7545,-1.1427,0;7.2523,-1.6449,0;2.366,-6.5,0;1.366,-6.5,0;-1.5,-4.366,0;-1.5,-5.366,0;2.366,-7.5,0;1.366,-7.5,0;1.5,-3,0;.5,-3,0;-.5,-1,0;1,-.5,0;7.7589,-.1471,0;1.5,-4,0;2.366,-8.5,0;2.366,-9.5,0;1.366,-9.5,0;-.25,-5.299,0;.567,-5.25,0;-.433,3.2604,0;5.2488,-2.7386,0;4.5109,1.1729,0;-.433,-2.25,0;1.866,-10,0;
Duplicates	ChEBI193917_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193917_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193917_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193917_s0_p7.sdf