CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185249_s0 (99898)

Formula C₂₃H₃₁NO₁₄S₃

MW 641.68

InChIKey ZXXHJOWBIQIEDP-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.76

logP 2.2584

PSA 280.83

MR 148.473

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -476.01409

PM7_Total_Energy_ev -8090.70463

PM7_Electronic_Energy_ev -82021.08117

PM7_Dipole_Debye 1.69489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 500.77

PM7_COSMO_Volue_cubic_ang 706.1

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 2.94646205299717

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[(~{E})-~{C}-[(~{E})-4-[(~{S})-methylsulfinyl]but-3-enyl]-~{N}-sulfooxy-carbonimidoyl]sulfanyl-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate

SMILES c1c(cc(c(c1OC)O)OC)C=CC(=O)OCC2C(C(C(C(O2)SC(=NOS(=O)(=O)O)CCC=CS(=O)C)O)O)O

Canonical_SMILES COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](S/C(=N/OS(=O)(=O)O)/CC/C=C/[S@@](=O)C)[C@H]([C@H]([C@H]2O)O)O)cc(c1O)OC

InChI 1/C23H31NO14S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)39-17(24-38-41(31,32)33)6-4-5-9-40(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/f/h31H

InChI_3D 1S/C23H31NO14S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)39-17(24-38-41(31,32)33)6-4-5-9-40(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/b8-7+,9-5+,24-17+/t16-,20-,21-,22-,23+,40-/m0/s1

AuxInfo 1/1/N:18,19,20,21,9,22,7,8,10,1,2,23,3,4,5,16,12,11,6,14,13,15,17,24,25,30,32,31,33,26,27,28,34,35,36,37,29,38,39,40,41/E:(1,2)(10,11)(14,15)(31,32,33)(34,35)/F:18,19,20,21,9,22,7,8,10,1,2,23,3,4,5,16,12,11,6,14,13,15,17,24,25,30,32,31,33,26,34,27,28,35,36,37,29,38,39,40,41/E:(1,2)(10,11)(14,15)(32,33)(34,35)/CRV:41.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;;w9;s8;;;s13;s13;s14;s15;;;;s9;s12s21;s16;w12;d11;;;;s16s17;s6;s13;s14;s15;;s4s18;s5s19;s11s23;s24;s12s17;s10s20d26;d27d28s34s38;s1;s2;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s30;s31;s32;s33;s34;/rC:-6.8661,-.4454,0;-6.5615,-2.1534,0;-6.224,-1.2121,0;-7.8557,-.6219,0;-7.5511,-2.3299,0;-8.2032,-1.5651,0;-5.2396,-1.0365,0;-4.8994,-.0961,0;1.6106,6.0246,0;.9708,6.7932,0;-3.9149,.0795,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.1548,1.0841,0;-8.8724,-3.4498,0;-.6544,7.392,0;1.2649,5.0863,0;.9192,4.1479,0;-2.5903,1.1954,0;-.412,3.0398,0;-3.2707,-.6853,0;-.3604,5.6851,0;-2.2071,4.6241,0;-1.8675,2.6531,0;0,2.0104,0;-9.1877,-1.7406,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.0228,3.4689,0;-8.4978,.1448,0;-7.8885,-3.2713,0;-3.5748,1.0198,0;-1.0518,3.8084,0;1.2132,2.441,0;-.0147,6.6234,0;-2.0373,3.6386,0;-6.6954,.0245,0;-6.2388,-2.5354,0;-4.9174,-1.4189,0;-5.2216,.2863,0;2.1033,6.1095,0;1.1437,7.2624,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-7.6851,.9127,0;-8.6245,1.2556,0;-7.9833,1.5538,0;-8.9617,-2.9578,0;-8.7832,-3.9418,0;-9.3644,-3.539,0;-1.0387,7.0721,0;-.2702,7.7119,0;-.9743,7.7763,0;1.734,4.9134,0;.7957,5.2591,0;.45,4.3208,0;1.3883,3.9751,0;-2.5025,.7032,0;-2.6781,1.6877,0;-9.5098,-1.3582,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.9122,.4164,0;-3.3427,3.8531,0;

Duplicates ChEBI185249_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185249_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185249_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185249_s0.sdf

Formula	C₂₃H₃₁NO₁₄S₃
MW	641.68
InChIKey	ZXXHJOWBIQIEDP-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.76
logP	2.2584
PSA	280.83
MR	148.473
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-476.01409
PM7_Total_Energy_ev	-8090.70463
PM7_Electronic_Energy_ev	-82021.08117
PM7_Dipole_Debye	1.69489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	500.77
PM7_COSMO_Volue_cubic_ang	706.1
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	2.94646205299717
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[(~{E})-~{C}-[(~{E})-4-[(~{S})-methylsulfinyl]but-3-enyl]-~{N}-sulfooxy-carbonimidoyl]sulfanyl-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate
SMILES	c1c(cc(c(c1OC)O)OC)C=CC(=O)OCC2C(C(C(C(O2)SC(=NOS(=O)(=O)O)CCC=CS(=O)C)O)O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](S/C(=N/OS(=O)(=O)O)/CC/C=C/[S@@](=O)C)[C@H]([C@H]([C@H]2O)O)O)cc(c1O)OC
InChI	1/C23H31NO14S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)39-17(24-38-41(31,32)33)6-4-5-9-40(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/f/h31H
InChI_3D	1S/C23H31NO14S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)39-17(24-38-41(31,32)33)6-4-5-9-40(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/b8-7+,9-5+,24-17+/t16-,20-,21-,22-,23+,40-/m0/s1
AuxInfo	1/1/N:18,19,20,21,9,22,7,8,10,1,2,23,3,4,5,16,12,11,6,14,13,15,17,24,25,30,32,31,33,26,27,28,34,35,36,37,29,38,39,40,41/E:(1,2)(10,11)(14,15)(31,32,33)(34,35)/F:18,19,20,21,9,22,7,8,10,1,2,23,3,4,5,16,12,11,6,14,13,15,17,24,25,30,32,31,33,26,34,27,28,35,36,37,29,38,39,40,41/E:(1,2)(10,11)(14,15)(32,33)(34,35)/CRV:41.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;;w9;s8;;;s13;s13;s14;s15;;;;s9;s12s21;s16;w12;d11;;;;s16s17;s6;s13;s14;s15;;s4s18;s5s19;s11s23;s24;s12s17;s10s20d26;d27d28s34s38;s1;s2;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s30;s31;s32;s33;s34;/rC:-6.8661,-.4454,0;-6.5615,-2.1534,0;-6.224,-1.2121,0;-7.8557,-.6219,0;-7.5511,-2.3299,0;-8.2032,-1.5651,0;-5.2396,-1.0365,0;-4.8994,-.0961,0;1.6106,6.0246,0;.9708,6.7932,0;-3.9149,.0795,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.1548,1.0841,0;-8.8724,-3.4498,0;-.6544,7.392,0;1.2649,5.0863,0;.9192,4.1479,0;-2.5903,1.1954,0;-.412,3.0398,0;-3.2707,-.6853,0;-.3604,5.6851,0;-2.2071,4.6241,0;-1.8675,2.6531,0;0,2.0104,0;-9.1877,-1.7406,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.0228,3.4689,0;-8.4978,.1448,0;-7.8885,-3.2713,0;-3.5748,1.0198,0;-1.0518,3.8084,0;1.2132,2.441,0;-.0147,6.6234,0;-2.0373,3.6386,0;-6.6954,.0245,0;-6.2388,-2.5354,0;-4.9174,-1.4189,0;-5.2216,.2863,0;2.1033,6.1095,0;1.1437,7.2624,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-7.6851,.9127,0;-8.6245,1.2556,0;-7.9833,1.5538,0;-8.9617,-2.9578,0;-8.7832,-3.9418,0;-9.3644,-3.539,0;-1.0387,7.0721,0;-.2702,7.7119,0;-.9743,7.7763,0;1.734,4.9134,0;.7957,5.2591,0;.45,4.3208,0;1.3883,3.9751,0;-2.5025,.7032,0;-2.6781,1.6877,0;-9.5098,-1.3582,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.9122,.4164,0;-3.3427,3.8531,0;
Duplicates	ChEBI185249_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185249_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185249_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185249_s0.sdf