CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194052_s0_p7_t0 (107393)

Formula C₃₁H₃₃N₃O₁₇S

MW 751.67

InChIKey CZTNZOWXWUXVLJ-JJBFSZMPNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 88

Number_Heavy_Atoms 52

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 20

HB_Donor 11

HB_Acceptor 15

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -7.68

logP -2.4588

PSA 383.77

MR 178.543

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -679.43038

PM7_Total_Energy_ev -10010.22345

PM7_Electronic_Energy_ev -109601.60287

PM7_Dipole_Debye 26.31486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.428

PM7_LUMO_Energy_ev 2.607

PM7_COSMO_Area_square_ang 590.86

PM7_COSMO_Volue_cubic_ang 815.03

PM7_Electron_Affinity_ev -2.607

PM7_Ionization_Energy_ev 3.428

PM7_Energy_Gap_ev 6.035

PM7_Global_Hardness_ev 3.0175

PM7_Global_Softness_ev 0.33140016570008285

PM7_Chemical_Potential_ev -0.4105

PM7_Electronigativity_ev 0.4105

PM7_Back_Donation_Energy_ev -0.754375

PM7_Electrophilicity_ev 0.02792216238608119

OPENEYE_Name (2~{S},5~{Z})-2-azaniumyl-5-[(1~{R},2~{Z})-2-(carboxylatomethylimino)-2-hydroxy-1-[[5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-2-oxido-3,6-dioxo-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexa-1,4-dien-1-yl]sulfanylmethyl]ethyl]imino-5-hydroxy-pentanoate

SMILES c1cc(ccc1C=CC(=O)C2=C(C(=O)C(=C(C2=O)SCC(C(=NCC(=O)[O-])O)N=C(CCC(C(=O)[O-])[NH3+])O)[O-])OC3C(C(C(C(O3)CO)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H](OC2=C(C(=O)/C=C/c3ccc(cc3)O)C(=O)C(=C(C2=O)O)SC[C@@H](/C(=N/CC(=O)O)/O)/N=C(/CC[C@@H](C(=O)O)[NH3+])O)[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C31H35N3O17S/c32-14(30(48)49)6-8-18(38)34-15(29(47)33-9-19(39)40)11-52-28-22(42)20(16(37)7-3-12-1-4-13(36)5-2-12)27(24(44)25(28)45)51-31-26(46)23(43)21(41)17(10-35)50-31/h1-5,7,14-15,17,21,23,26,31,35-36,41,43,45-46H,6,8-11,32H2,(H,33,47)(H,34,38)(H,39,40)(H,48,49)/p-2/fC31H33N3O17S/h45h,32,38,47H/q-2

InChI_3D 1S/C31H35N3O17S/c32-14(30(48)49)6-8-18(38)34-15(29(47)33-9-19(39)40)11-52-28-22(42)20(16(37)7-3-12-1-4-13(36)5-2-12)27(24(44)25(28)45)51-31-26(46)23(43)21(41)17(10-35)50-31/h1-5,7,14-15,17,21,23,26,31,35-36,41,43,45-46H,6,8-11,32H2,(H,33,47)(H,34,38)(H,39,40)(H,48,49)/p+1/b7-3+/t14-,15-,17-,21-,23+,26+,31-/m0/s1

AuxInfo 1/1/N:1,2,13,3,4,28,14,25,26,27,29,5,6,31,30,15,23,16,18,7,21,11,20,12,9,22,8,10,17,19,24,34,32,33,50,41,37,43,38,45,48,35,47,36,42,49,44,39,46,40,51,52/E:(1,2)(4,5)(39,40)(48,49)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOO-OOO-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;d9;s7s10;s8s9;s5;w13;s7s14;;;;;;s20;s20;s21;s22;s16;s18;s23;s25;;s17s29;s19s28;w17s26;w16s30;s31;d11;d12;d15;d18;d19;s23s24;s6;s9;s16;s17;s18;s19;s20;s21;s22;s27;s8s24;s10s29;s1;s2;s3;s4;s13;s14;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s34;s34;s41;s43;s44;s47;s48;s49;s50;s34;/rC:2.0461,7.8611,0;3.6751,7.2637,0;2.3922,8.8048,0;4.0212,8.2074,0;2.6893,7.0953,0;3.3815,8.9828,0;3.2825,3.6824,0;2.9378,2.7381,0;4.5676,2.1431,0;4.9123,3.0874,0;4.268,3.8522,0;3.5786,1.9637,0;2.345,6.1565,0;2.9859,5.3888,0;2.6416,4.45,0;7.775,3.3579,0;7.8265,.9643,0;10.0975,-.3931,0;9.4291,6.0531,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.5407,4.001,0;9.4544,.3726,0;-1.4725,3.1448,0;9.3065,4.6442,0;6.5402,2.4957,0;7.1833,1.73,0;10.0722,5.2873,0;8.8112,1.1384,0;7.9491,2.3731,0;10.8379,5.9305,0;4.611,4.7916,0;3.2356,1.0244,0;1.6564,4.2787,0;11.0822,-.219,0;8.4443,5.8789,0;0,2.0104,0;3.7258,9.9216,0;5.2119,1.3784,0;6.8351,3.6995,0;7.4849,.0244,0;9.7559,-1.333,0;9.7706,6.9929,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;5.897,3.2615,0;1.5537,7.7747,0;3.995,6.8794,0;2.0707,9.1877,0;4.514,8.2916,0;1.8524,6.0708,0;3.4785,5.4745,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;8.8623,3.6181,0;8.2191,4.3839,0;9.8372,.6942,0;9.0715,.051,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.628,4.2613,0;8.9849,5.027,0;6.9231,2.8173,0;6.1573,2.1742,0;6.8005,1.4084,0;10.3938,4.9044,0;11.1595,5.5476,0;10.5164,6.3133,0;3.4054,10.3055,0;6.7481,4.1918,0;7.8065,-.3585,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;11.2208,6.252,0;

Duplicates ChEBI194052_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194052_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194052_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194052_s0_p7_t0.sdf

Formula	C₃₁H₃₃N₃O₁₇S
MW	751.67
InChIKey	CZTNZOWXWUXVLJ-JJBFSZMPNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	88
Number_Heavy_Atoms	52
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	20
HB_Donor	11
HB_Acceptor	15
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-7.68
logP	-2.4588
PSA	383.77
MR	178.543
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-679.43038
PM7_Total_Energy_ev	-10010.22345
PM7_Electronic_Energy_ev	-109601.60287
PM7_Dipole_Debye	26.31486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.428
PM7_LUMO_Energy_ev	2.607
PM7_COSMO_Area_square_ang	590.86
PM7_COSMO_Volue_cubic_ang	815.03
PM7_Electron_Affinity_ev	-2.607
PM7_Ionization_Energy_ev	3.428
PM7_Energy_Gap_ev	6.035
PM7_Global_Hardness_ev	3.0175
PM7_Global_Softness_ev	0.33140016570008285
PM7_Chemical_Potential_ev	-0.4105
PM7_Electronigativity_ev	0.4105
PM7_Back_Donation_Energy_ev	-0.754375
PM7_Electrophilicity_ev	0.02792216238608119
OPENEYE_Name	(2~{S},5~{Z})-2-azaniumyl-5-[(1~{R},2~{Z})-2-(carboxylatomethylimino)-2-hydroxy-1-[[5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-2-oxido-3,6-dioxo-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexa-1,4-dien-1-yl]sulfanylmethyl]ethyl]imino-5-hydroxy-pentanoate
SMILES	c1cc(ccc1C=CC(=O)C2=C(C(=O)C(=C(C2=O)SCC(C(=NCC(=O)[O-])O)N=C(CCC(C(=O)[O-])[NH3+])O)[O-])OC3C(C(C(C(O3)CO)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H](OC2=C(C(=O)/C=C/c3ccc(cc3)O)C(=O)C(=C(C2=O)O)SC[C@@H](/C(=N/CC(=O)O)/O)/N=C(/CC[C@@H](C(=O)O)[NH3+])O)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C31H35N3O17S/c32-14(30(48)49)6-8-18(38)34-15(29(47)33-9-19(39)40)11-52-28-22(42)20(16(37)7-3-12-1-4-13(36)5-2-12)27(24(44)25(28)45)51-31-26(46)23(43)21(41)17(10-35)50-31/h1-5,7,14-15,17,21,23,26,31,35-36,41,43,45-46H,6,8-11,32H2,(H,33,47)(H,34,38)(H,39,40)(H,48,49)/p-2/fC31H33N3O17S/h45h,32,38,47H/q-2
InChI_3D	1S/C31H35N3O17S/c32-14(30(48)49)6-8-18(38)34-15(29(47)33-9-19(39)40)11-52-28-22(42)20(16(37)7-3-12-1-4-13(36)5-2-12)27(24(44)25(28)45)51-31-26(46)23(43)21(41)17(10-35)50-31/h1-5,7,14-15,17,21,23,26,31,35-36,41,43,45-46H,6,8-11,32H2,(H,33,47)(H,34,38)(H,39,40)(H,48,49)/p+1/b7-3+/t14-,15-,17-,21-,23+,26+,31-/m0/s1
AuxInfo	1/1/N:1,2,13,3,4,28,14,25,26,27,29,5,6,31,30,15,23,16,18,7,21,11,20,12,9,22,8,10,17,19,24,34,32,33,50,41,37,43,38,45,48,35,47,36,42,49,44,39,46,40,51,52/E:(1,2)(4,5)(39,40)(48,49)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOO-OOO-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;d9;s7s10;s8s9;s5;w13;s7s14;;;;;;s20;s20;s21;s22;s16;s18;s23;s25;;s17s29;s19s28;w17s26;w16s30;s31;d11;d12;d15;d18;d19;s23s24;s6;s9;s16;s17;s18;s19;s20;s21;s22;s27;s8s24;s10s29;s1;s2;s3;s4;s13;s14;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s34;s34;s41;s43;s44;s47;s48;s49;s50;s34;/rC:2.0461,7.8611,0;3.6751,7.2637,0;2.3922,8.8048,0;4.0212,8.2074,0;2.6893,7.0953,0;3.3815,8.9828,0;3.2825,3.6824,0;2.9378,2.7381,0;4.5676,2.1431,0;4.9123,3.0874,0;4.268,3.8522,0;3.5786,1.9637,0;2.345,6.1565,0;2.9859,5.3888,0;2.6416,4.45,0;7.775,3.3579,0;7.8265,.9643,0;10.0975,-.3931,0;9.4291,6.0531,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.5407,4.001,0;9.4544,.3726,0;-1.4725,3.1448,0;9.3065,4.6442,0;6.5402,2.4957,0;7.1833,1.73,0;10.0722,5.2873,0;8.8112,1.1384,0;7.9491,2.3731,0;10.8379,5.9305,0;4.611,4.7916,0;3.2356,1.0244,0;1.6564,4.2787,0;11.0822,-.219,0;8.4443,5.8789,0;0,2.0104,0;3.7258,9.9216,0;5.2119,1.3784,0;6.8351,3.6995,0;7.4849,.0244,0;9.7559,-1.333,0;9.7706,6.9929,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;5.897,3.2615,0;1.5537,7.7747,0;3.995,6.8794,0;2.0707,9.1877,0;4.514,8.2916,0;1.8524,6.0708,0;3.4785,5.4745,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;8.8623,3.6181,0;8.2191,4.3839,0;9.8372,.6942,0;9.0715,.051,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.628,4.2613,0;8.9849,5.027,0;6.9231,2.8173,0;6.1573,2.1742,0;6.8005,1.4084,0;10.3938,4.9044,0;11.1595,5.5476,0;10.5164,6.3133,0;3.4054,10.3055,0;6.7481,4.1918,0;7.8065,-.3585,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;11.2208,6.252,0;
Duplicates	ChEBI194052_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194052_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194052_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194052_s0_p7_t0.sdf