CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193920_s0_p7 (107264)

Formula C₂₉H₃₆N₃O₁₂S

MW 650.68

InChIKey XOJBJCFRUYFVOD-PLQGICIJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 83

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 15

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -2.21

logP 0.6097

PSA 271.71

MR 161.942

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -538.28705

PM7_Total_Energy_ev -8330.26004

PM7_Electronic_Energy_ev -95327.18733

PM7_Dipole_Debye 12.31853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.227

PM7_LUMO_Energy_ev 0.696

PM7_COSMO_Area_square_ang 489.39

PM7_COSMO_Volue_cubic_ang 743.88

PM7_Electron_Affinity_ev -0.696

PM7_Ionization_Energy_ev 6.227

PM7_Energy_Gap_ev 6.923

PM7_Global_Hardness_ev 3.4615

PM7_Global_Softness_ev 0.2888920988010978

PM7_Chemical_Potential_ev -2.7655

PM7_Electronigativity_ev 2.7655

PM7_Back_Donation_Energy_ev -0.865375

PM7_Electrophilicity_ev 1.1047219774664163

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{R})-3-[[(8~{S},9~{R})-8-(1-hydroxy-1-methyl-ethyl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl]oxy]-1,2-dimethyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)O)OC(=O)C(C)C(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@@H](C(=O)O[C@@H]1c2c(O[C@@H]1C(O)(C)C)ccc1c2oc(=O)cc1)C)C)CC[C@H](C(=O)O)[NH3+]

InChI 1/C29H37N3O12S/c1-13(14(2)45-12-17(26(37)31-11-20(34)35)32-19(33)9-7-16(30)27(38)39)28(40)44-24-22-18(42-25(24)29(3,4)41)8-5-15-6-10-21(36)43-23(15)22/h5-6,8,10,13-14,16-17,24-25,41H,7,9,11-12,30H2,1-4H3,(H,31,37)(H,32,33)(H,34,35)(H,38,39)/p-1/fC29H36N3O12S/h30-32H/q-1

InChI_3D 1S/C29H37N3O12S/c1-13(14(2)45-12-17(26(37)31-11-20(34)35)32-19(33)9-7-16(30)27(38)39)28(40)44-24-22-18(42-25(24)29(3,4)41)8-5-15-6-10-21(36)43-23(15)22/h5-6,8,10,13-14,16-17,24-25,41H,7,9,11-12,30H2,1-4H3,(H,31,37)(H,32,33)(H,34,35)(H,38,39)/p+1/t13-,14+,16+,17+,24+,25-/m0/s1

AuxInfo 1/1/N:17,18,19,20,1,7,23,2,21,8,22,24,26,28,3,27,25,5,10,12,9,4,6,15,16,11,14,13,29,30,31,32,34,36,41,33,35,38,42,37,43,40,39,44,45/E:(3,4)(34,35)(38,39)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;;;;s4;s15;;;;;s10;s12;s21;;s11s24;s13s17;s14s23;s18s26;s16s19s20;s27;s11s22;s10s25;d9;d10;d11;d12;d13;d14;s6s9;s5s16;s12;s14;s29;s13s15;s24s28;s1;s2;s7;s8;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s31;s32;s43;s30;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;-4.0375,4.2459,0;-2.3452,5.9395,0;-2.9369,8.5182,0;1.416,3.5202,0;-6.9123,5.5633,0;2.814,2.4976,0;3.817,2.5999,0;.3141,2.6337,0;.6373,5.6163,0;5.789,2.1832,0;6.4352,3.4412,0;-5.0317,4.3536,0;-3.0446,7.524,0;-6.0259,4.4613,0;-1.4588,4.8375,0;-2.453,4.9453,0;.4218,3.6279,0;-7.0201,4.5691,0;.5296,4.6221,0;5.4831,3.1353,0;-8.0143,4.6768,0;-3.1524,6.5298,0;-3.4471,5.053,0;-.8675,1.5031,0;-3.6337,3.331,0;-1.4304,6.3433,0;-2.022,8.922,0;2.0064,4.3273,0;-5.9975,5.967,0;.8679,1.5134,0;4.224,1.6775,0;-3.744,9.1086,0;-7.7195,6.1536,0;5.1772,4.0873,0;1.8198,2.6053,0;-.4646,4.7298,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;2.8156,2.9976,0;3.7146,3.0893,0;.8112,2.5799,0;-.183,2.6876,0;.2603,2.1366,0;.1402,5.6701,0;1.1344,5.5624,0;.6912,6.1134,0;5.313,2.0303,0;6.2651,2.3362,0;5.942,1.7072,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;-4.9778,4.8507,0;-5.0856,3.8565,0;-2.5475,7.4702,0;-3.5417,7.5779,0;-6.0798,3.9643,0;-5.972,4.9584,0;-1.5126,4.3405,0;-1.4049,5.3346,0;-2.5068,4.4482,0;-.0752,3.6818,0;-7.0739,4.072,0;1.0267,4.5682,0;-8.0681,4.1797,0;-7.9604,5.1739,0;-3.6098,6.3279,0;-3.649,5.5104,0;5.5129,4.4578,0;-8.5113,4.7307,0;

Duplicates ChEBI193920_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193920_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193920_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193920_s0_p7.sdf

Formula	C₂₉H₃₆N₃O₁₂S
MW	650.68
InChIKey	XOJBJCFRUYFVOD-PLQGICIJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	83
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	15
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-2.21
logP	0.6097
PSA	271.71
MR	161.942
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-538.28705
PM7_Total_Energy_ev	-8330.26004
PM7_Electronic_Energy_ev	-95327.18733
PM7_Dipole_Debye	12.31853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.227
PM7_LUMO_Energy_ev	0.696
PM7_COSMO_Area_square_ang	489.39
PM7_COSMO_Volue_cubic_ang	743.88
PM7_Electron_Affinity_ev	-0.696
PM7_Ionization_Energy_ev	6.227
PM7_Energy_Gap_ev	6.923
PM7_Global_Hardness_ev	3.4615
PM7_Global_Softness_ev	0.2888920988010978
PM7_Chemical_Potential_ev	-2.7655
PM7_Electronigativity_ev	2.7655
PM7_Back_Donation_Energy_ev	-0.865375
PM7_Electrophilicity_ev	1.1047219774664163
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{R})-3-[[(8~{S},9~{R})-8-(1-hydroxy-1-methyl-ethyl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl]oxy]-1,2-dimethyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)O)OC(=O)C(C)C(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@@H](C(=O)O[C@@H]1c2c(O[C@@H]1C(O)(C)C)ccc1c2oc(=O)cc1)C)C)CC[C@H](C(=O)O)[NH3+]
InChI	1/C29H37N3O12S/c1-13(14(2)45-12-17(26(37)31-11-20(34)35)32-19(33)9-7-16(30)27(38)39)28(40)44-24-22-18(42-25(24)29(3,4)41)8-5-15-6-10-21(36)43-23(15)22/h5-6,8,10,13-14,16-17,24-25,41H,7,9,11-12,30H2,1-4H3,(H,31,37)(H,32,33)(H,34,35)(H,38,39)/p-1/fC29H36N3O12S/h30-32H/q-1
InChI_3D	1S/C29H37N3O12S/c1-13(14(2)45-12-17(26(37)31-11-20(34)35)32-19(33)9-7-16(30)27(38)39)28(40)44-24-22-18(42-25(24)29(3,4)41)8-5-15-6-10-21(36)43-23(15)22/h5-6,8,10,13-14,16-17,24-25,41H,7,9,11-12,30H2,1-4H3,(H,31,37)(H,32,33)(H,34,35)(H,38,39)/p+1/t13-,14+,16+,17+,24+,25-/m0/s1
AuxInfo	1/1/N:17,18,19,20,1,7,23,2,21,8,22,24,26,28,3,27,25,5,10,12,9,4,6,15,16,11,14,13,29,30,31,32,34,36,41,33,35,38,42,37,43,40,39,44,45/E:(3,4)(34,35)(38,39)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;;;;s4;s15;;;;;s10;s12;s21;;s11s24;s13s17;s14s23;s18s26;s16s19s20;s27;s11s22;s10s25;d9;d10;d11;d12;d13;d14;s6s9;s5s16;s12;s14;s29;s13s15;s24s28;s1;s2;s7;s8;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s31;s32;s43;s30;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;-4.0375,4.2459,0;-2.3452,5.9395,0;-2.9369,8.5182,0;1.416,3.5202,0;-6.9123,5.5633,0;2.814,2.4976,0;3.817,2.5999,0;.3141,2.6337,0;.6373,5.6163,0;5.789,2.1832,0;6.4352,3.4412,0;-5.0317,4.3536,0;-3.0446,7.524,0;-6.0259,4.4613,0;-1.4588,4.8375,0;-2.453,4.9453,0;.4218,3.6279,0;-7.0201,4.5691,0;.5296,4.6221,0;5.4831,3.1353,0;-8.0143,4.6768,0;-3.1524,6.5298,0;-3.4471,5.053,0;-.8675,1.5031,0;-3.6337,3.331,0;-1.4304,6.3433,0;-2.022,8.922,0;2.0064,4.3273,0;-5.9975,5.967,0;.8679,1.5134,0;4.224,1.6775,0;-3.744,9.1086,0;-7.7195,6.1536,0;5.1772,4.0873,0;1.8198,2.6053,0;-.4646,4.7298,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;2.8156,2.9976,0;3.7146,3.0893,0;.8112,2.5799,0;-.183,2.6876,0;.2603,2.1366,0;.1402,5.6701,0;1.1344,5.5624,0;.6912,6.1134,0;5.313,2.0303,0;6.2651,2.3362,0;5.942,1.7072,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;-4.9778,4.8507,0;-5.0856,3.8565,0;-2.5475,7.4702,0;-3.5417,7.5779,0;-6.0798,3.9643,0;-5.972,4.9584,0;-1.5126,4.3405,0;-1.4049,5.3346,0;-2.5068,4.4482,0;-.0752,3.6818,0;-7.0739,4.072,0;1.0267,4.5682,0;-8.0681,4.1797,0;-7.9604,5.1739,0;-3.6098,6.3279,0;-3.649,5.5104,0;5.5129,4.4578,0;-8.5113,4.7307,0;
Duplicates	ChEBI193920_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193920_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193920_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193920_s0_p7.sdf