CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194052_s0_p0_t0 (107392)

Formula C₃₁H₃₅N₃O₁₇S

MW 753.69

InChIKey CZTNZOWXWUXVLJ-QNCNFGJQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 52

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 20

HB_Donor 11

HB_Acceptor 15

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -9.81

logP -1.0417

PSA 382.15

MR 177.286

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -587.44608

PM7_Total_Energy_ev -10033.24161

PM7_Electronic_Energy_ev -108581.99574

PM7_Dipole_Debye 5.48059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -2.697

PM7_COSMO_Area_square_ang 625.46

PM7_COSMO_Volue_cubic_ang 833.29

PM7_Electron_Affinity_ev 2.697

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 5.869

PM7_Global_Hardness_ev 2.9345

PM7_Global_Softness_ev 0.34077355597205655

PM7_Chemical_Potential_ev -5.6315

PM7_Electronigativity_ev 5.6315

PM7_Back_Donation_Energy_ev -0.733625

PM7_Electrophilicity_ev 5.403610879195774

OPENEYE_Name (2~{S},5~{Z})-2-amino-5-[(1~{R},2~{Z})-2-(carboxymethylimino)-2-hydroxy-1-[[2-hydroxy-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-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-pentanoic acid

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)N)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)N)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)/f/h38-39,47-48H

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)/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:1,2,13,3,4,28,14,25,26,27,29,5,6,31,30,15,23,16,18,7,21,11,20,12,9,22,8,10,17,19,24,34,32,33,50,41,37,43,45,38,48,35,47,36,42,49,44,46,39,40,51,52/E:(1,2)(4,5)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s43;s44;s45;s46;s47;s48;s49;s50;/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;7.6942,3.8149,0;6.9218,6.081,0;8.5897,8.1349,0;10.8553,3.73,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.634,3.4733,0;8.2481,7.195,0;-1.4725,3.1448,0;9.5739,3.1317,0;6.2386,4.2013,0;6.5802,5.1412,0;10.5137,2.7901,0;7.9065,6.2552,0;7.5201,4.7996,0;11.4536,2.4486,0;4.611,4.7916,0;3.2356,1.0244,0;1.6564,4.2787,0;9.5744,8.309,0;11.84,3.9041,0;0,2.0104,0;3.7258,9.9216,0;5.2119,1.3784,0;6.9284,3.1717,0;6.2786,6.8468,0;7.9465,8.9006,0;10.2122,4.4957,0;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;8.8048,3.9432,0;8.4632,3.0034,0;8.718,7.0242,0;7.7782,7.3658,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.7447,3.6016,0;9.4031,2.6618,0;6.7086,4.0305,0;5.7687,4.3721,0;6.1103,5.312,0;10.3429,2.3202,0;11.8365,2.7701,0;11.5406,1.9562,0;3.4054,10.3055,0;5.0418,.9082,0;7.0155,2.6794,0;6.4494,7.3167,0;8.1173,9.3705,0;10.383,4.9657,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI194052_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194052_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194052_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194052_s0_p0_t0.sdf

Formula	C₃₁H₃₅N₃O₁₇S
MW	753.69
InChIKey	CZTNZOWXWUXVLJ-QNCNFGJQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	52
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	20
HB_Donor	11
HB_Acceptor	15
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-9.81
logP	-1.0417
PSA	382.15
MR	177.286
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-587.44608
PM7_Total_Energy_ev	-10033.24161
PM7_Electronic_Energy_ev	-108581.99574
PM7_Dipole_Debye	5.48059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-2.697
PM7_COSMO_Area_square_ang	625.46
PM7_COSMO_Volue_cubic_ang	833.29
PM7_Electron_Affinity_ev	2.697
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	5.869
PM7_Global_Hardness_ev	2.9345
PM7_Global_Softness_ev	0.34077355597205655
PM7_Chemical_Potential_ev	-5.6315
PM7_Electronigativity_ev	5.6315
PM7_Back_Donation_Energy_ev	-0.733625
PM7_Electrophilicity_ev	5.403610879195774
OPENEYE_Name	(2~{S},5~{Z})-2-amino-5-[(1~{R},2~{Z})-2-(carboxymethylimino)-2-hydroxy-1-[[2-hydroxy-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]-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-pentanoic acid
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)N)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)N)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)/f/h38-39,47-48H
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)/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:1,2,13,3,4,28,14,25,26,27,29,5,6,31,30,15,23,16,18,7,21,11,20,12,9,22,8,10,17,19,24,34,32,33,50,41,37,43,45,38,48,35,47,36,42,49,44,46,39,40,51,52/E:(1,2)(4,5)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s43;s44;s45;s46;s47;s48;s49;s50;/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;7.6942,3.8149,0;6.9218,6.081,0;8.5897,8.1349,0;10.8553,3.73,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.634,3.4733,0;8.2481,7.195,0;-1.4725,3.1448,0;9.5739,3.1317,0;6.2386,4.2013,0;6.5802,5.1412,0;10.5137,2.7901,0;7.9065,6.2552,0;7.5201,4.7996,0;11.4536,2.4486,0;4.611,4.7916,0;3.2356,1.0244,0;1.6564,4.2787,0;9.5744,8.309,0;11.84,3.9041,0;0,2.0104,0;3.7258,9.9216,0;5.2119,1.3784,0;6.9284,3.1717,0;6.2786,6.8468,0;7.9465,8.9006,0;10.2122,4.4957,0;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;8.8048,3.9432,0;8.4632,3.0034,0;8.718,7.0242,0;7.7782,7.3658,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.7447,3.6016,0;9.4031,2.6618,0;6.7086,4.0305,0;5.7687,4.3721,0;6.1103,5.312,0;10.3429,2.3202,0;11.8365,2.7701,0;11.5406,1.9562,0;3.4054,10.3055,0;5.0418,.9082,0;7.0155,2.6794,0;6.4494,7.3167,0;8.1173,9.3705,0;10.383,4.9657,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI194052_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194052_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194052_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194052_s0_p0_t0.sdf