CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185253_s0 (99902)

Formula C₂₂H₃₁NO₁₅S₂

MW 613.6

InChIKey GYVDCHYBTDOMRS-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.66

logP -1.247

PSA 285.01

MR 134.293

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -572.67107

PM7_Total_Energy_ev -8088.31496

PM7_Electronic_Energy_ev -79217.61379

PM7_Dipole_Debye 6.47202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 498.08

PM7_COSMO_Volue_cubic_ang 659.78

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 3.1957174135646307

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-2-methyl-6-[4-[(2~{E})-2-sulfooxyimino-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-ethyl]phenoxy]tetrahydropyran-3-yl] acetate

SMILES c1cc(ccc1CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)C)OC(=O)C)O)O

Canonical_SMILES OC[C@@H]1O[C@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(cc2)O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)OC(=O)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C22H31NO15S2/c1-9-20(35-10(2)25)17(28)18(29)21(34-9)36-12-5-3-11(4-6-12)7-14(23-38-40(31,32)33)39-22-19(30)16(27)15(26)13(8-24)37-22/h3-6,9,13,15-22,24,26-30H,7-8H2,1-2H3,(H,31,32,33)/f/h31H

InChI_3D 1S/C22H31NO15S2/c1-9-20(35-10(2)25)17(28)18(29)21(34-9)36-12-5-3-11(4-6-12)7-14(23-38-40(31,32)33)39-22-19(30)16(27)15(26)13(8-24)37-22/h3-6,9,13,15-22,24,26-30H,7-8H2,1-2H3,(H,31,32,33)/b23-14+/t9-,13-,15-,16-,17+,18-,19-,20-,21+,22+/m0/s1

AuxInfo 1/1/N:20,19,1,2,3,4,21,22,16,8,5,6,15,7,11,9,10,13,14,12,17,18,23,34,24,31,29,30,32,33,25,26,35,27,37,36,28,38,39,40/E:(3,4)(5,6)(31,32,33)/F:20,19,1,2,3,4,21,22,16,8,5,6,15,7,11,9,10,13,14,12,17,18,23,34,24,31,29,30,32,33,35,25,26,27,37,36,28,38,39,40/E:(3,4)(5,6)(32,33)/CRV:40.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s9;s10;s10;s9;s11;s12;s13;s14;s8;s16;s5s7;s15;w7;d8;;;s16s17;s15s18;s9;s10;s11;s13;s14;s22;;s6s17;s8s12;s23;s7s18;d25d26s35s38;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s29;s30;s31;s32;s33;s34;s35;/rC:2.2509,5.2532,0;.6229,5.853,0;2.5984,6.1964,0;.9704,6.7962,0;1.2649,5.0863,0;1.9599,6.9727,0;.5734,3.2096,0;6.6719,10.828,0;;4.9262,8.6614,0;-.8675,.4975,0;4.5943,9.6047,0;4.2796,7.8985,0;.8675,.4975,0;-.8675,1.5027,0;3.6058,9.7871,0;3.2911,8.0808,0;.8675,1.5027,0;7.6583,10.992,0;2.1007,10.6799,0;.9192,4.1479,0;-2.5903,1.1954,0;-.412,3.0398,0;6.0366,11.6003,0;-2.2071,4.6241,0;-1.8675,2.6531,0;2.9492,9.026,0;0,2.0104,0;1.1236,-1.3417,0;6.0418,7.3131,0;-1.4629,-1.1481,0;3.9311,6.9612,0;2.5912,.7997,0;-3.5748,1.0198,0;-3.0228,3.4689,0;2.3056,7.9111,0;6.3206,9.8917,0;-1.0518,3.8084,0;1.2132,2.441,0;-2.0373,3.6386,0;2.5702,4.8685,0;.1302,5.7674,0;3.0914,6.2799,0;.6493,7.1796,0;-.321,-.3833,0;5.3614,8.9075,0;-1.36,.5838,0;4.5987,10.1047,0;4.7111,7.6459,0;1.0376,.0273,0;-1.0404,1.9719,0;3.7814,10.2552,0;3.2881,7.5808,0;1.3597,1.4149,0;7.5763,11.4852,0;7.7403,10.4987,0;8.1515,11.074,0;2.3558,11.1099,0;1.8456,10.2498,0;1.6707,10.935,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;6.5348,7.3965,0;-1.9551,-1.2359,0;4.2499,6.576,0;2.9122,.4164,0;-3.7449,.5497,0;-3.3427,3.8531,0;

Duplicates ChEBI185253_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185253_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185253_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185253_s0.sdf

Formula	C₂₂H₃₁NO₁₅S₂
MW	613.6
InChIKey	GYVDCHYBTDOMRS-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.66
logP	-1.247
PSA	285.01
MR	134.293
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-572.67107
PM7_Total_Energy_ev	-8088.31496
PM7_Electronic_Energy_ev	-79217.61379
PM7_Dipole_Debye	6.47202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	498.08
PM7_COSMO_Volue_cubic_ang	659.78
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	3.1957174135646307
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-2-methyl-6-[4-[(2~{E})-2-sulfooxyimino-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-ethyl]phenoxy]tetrahydropyran-3-yl] acetate
SMILES	c1cc(ccc1CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)C)OC(=O)C)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(cc2)O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)OC(=O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C22H31NO15S2/c1-9-20(35-10(2)25)17(28)18(29)21(34-9)36-12-5-3-11(4-6-12)7-14(23-38-40(31,32)33)39-22-19(30)16(27)15(26)13(8-24)37-22/h3-6,9,13,15-22,24,26-30H,7-8H2,1-2H3,(H,31,32,33)/f/h31H
InChI_3D	1S/C22H31NO15S2/c1-9-20(35-10(2)25)17(28)18(29)21(34-9)36-12-5-3-11(4-6-12)7-14(23-38-40(31,32)33)39-22-19(30)16(27)15(26)13(8-24)37-22/h3-6,9,13,15-22,24,26-30H,7-8H2,1-2H3,(H,31,32,33)/b23-14+/t9-,13-,15-,16-,17+,18-,19-,20-,21+,22+/m0/s1
AuxInfo	1/1/N:20,19,1,2,3,4,21,22,16,8,5,6,15,7,11,9,10,13,14,12,17,18,23,34,24,31,29,30,32,33,25,26,35,27,37,36,28,38,39,40/E:(3,4)(5,6)(31,32,33)/F:20,19,1,2,3,4,21,22,16,8,5,6,15,7,11,9,10,13,14,12,17,18,23,34,24,31,29,30,32,33,35,25,26,27,37,36,28,38,39,40/E:(3,4)(5,6)(32,33)/CRV:40.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s9;s10;s10;s9;s11;s12;s13;s14;s8;s16;s5s7;s15;w7;d8;;;s16s17;s15s18;s9;s10;s11;s13;s14;s22;;s6s17;s8s12;s23;s7s18;d25d26s35s38;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s29;s30;s31;s32;s33;s34;s35;/rC:2.2509,5.2532,0;.6229,5.853,0;2.5984,6.1964,0;.9704,6.7962,0;1.2649,5.0863,0;1.9599,6.9727,0;.5734,3.2096,0;6.6719,10.828,0;;4.9262,8.6614,0;-.8675,.4975,0;4.5943,9.6047,0;4.2796,7.8985,0;.8675,.4975,0;-.8675,1.5027,0;3.6058,9.7871,0;3.2911,8.0808,0;.8675,1.5027,0;7.6583,10.992,0;2.1007,10.6799,0;.9192,4.1479,0;-2.5903,1.1954,0;-.412,3.0398,0;6.0366,11.6003,0;-2.2071,4.6241,0;-1.8675,2.6531,0;2.9492,9.026,0;0,2.0104,0;1.1236,-1.3417,0;6.0418,7.3131,0;-1.4629,-1.1481,0;3.9311,6.9612,0;2.5912,.7997,0;-3.5748,1.0198,0;-3.0228,3.4689,0;2.3056,7.9111,0;6.3206,9.8917,0;-1.0518,3.8084,0;1.2132,2.441,0;-2.0373,3.6386,0;2.5702,4.8685,0;.1302,5.7674,0;3.0914,6.2799,0;.6493,7.1796,0;-.321,-.3833,0;5.3614,8.9075,0;-1.36,.5838,0;4.5987,10.1047,0;4.7111,7.6459,0;1.0376,.0273,0;-1.0404,1.9719,0;3.7814,10.2552,0;3.2881,7.5808,0;1.3597,1.4149,0;7.5763,11.4852,0;7.7403,10.4987,0;8.1515,11.074,0;2.3558,11.1099,0;1.8456,10.2498,0;1.6707,10.935,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;6.5348,7.3965,0;-1.9551,-1.2359,0;4.2499,6.576,0;2.9122,.4164,0;-3.7449,.5497,0;-3.3427,3.8531,0;
Duplicates	ChEBI185253_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185253_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185253_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185253_s0.sdf