CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8367_p0_t1 (3756)

Formula C₂₄H₂₃N₂O₁₆S

MW 627.51

InChIKey ODIRNAMUJLZIBP-PZNOGTNQNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 70

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 18

HB_Donor 8

HB_Acceptor 13

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -9.11

logP -1.7037

PSA 307.98

MR 147.322

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -591.82431

PM7_Total_Energy_ev -8532.04575

PM7_Electronic_Energy_ev -76549.62144

PM7_Dipole_Debye 36.79047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.582

PM7_LUMO_Energy_ev 3.535

PM7_COSMO_Area_square_ang 537.38

PM7_COSMO_Volue_cubic_ang 642.69

PM7_Electron_Affinity_ev -3.535

PM7_Ionization_Energy_ev 1.582

PM7_Energy_Gap_ev 5.117

PM7_Global_Hardness_ev 2.5585

PM7_Global_Softness_ev 0.3908540160250147

PM7_Chemical_Potential_ev 0.9765

PM7_Electronigativity_ev -0.9765

PM7_Back_Donation_Energy_ev -0.639625

PM7_Electrophilicity_ev 0.1863498632010944

OPENEYE_Name (2~{R})-4-[(2~{E})-2-[(2~{S})-2-carboxylato-6-hydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-indolin-1-ium-1-ylidene]ethyl]-2,3-dihydropyridine-2,6-dicarboxylate

SMILES c1c2c(cc(c1OC3C(C(C(C(O3)COS(=O)(=O)[O-])O)O)O)O)[N+](=CCC4=CC(=NC(C4)C(=O)[O-])C(=O)[O-])C(C2)C(=O)[O-]

Canonical_SMILES O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)COS(=O)(=O)O)Oc1cc2C[C@H](/[N](=CCC3=CC(=N[C@H](C3)C(=O)O)C(=O)O)/c2cc1O)C(=O)O

InChI 1/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h2-3,6-7,12,14,17-20,24,28-30H,1,4-5,8H2,(H4-,27,31,32,33,34,35,36,37,38,39)/p-3/fC24H23N2O16S/h27H/q-3

InChI_3D 1S/C24H27N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h2-3,6-7,12,14,17-20,24,27-30H,1,4-5,8H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38,39)/b26-2-/t12-,14+,17-,18-,19+,20-,24-/m1/s1

AuxInfo 1/2/N:23,10,7,15,14,1,2,24,8,3,9,16,4,17,6,5,21,19,18,20,11,12,13,22,25,26,37,39,38,40,27,31,28,32,29,33,30,34,35,42,41,36,43/E:(31,32)(33,34)(35,36)(37,38,39)/F:m/E:m/CRV:26+1,37-1,43.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-O-OOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;;s9;;;s3;s8;s12s15;s13s14;;s18;s18;s19;s20;s8s10;s21;d9s16;s4w10s17;s11;s12;s13;;d11;d12;d13;;;s21s22;s6;s18;s19;s20;s5s22;s24;s30d34d35s42;s1;s2;s7;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s37;s38;s39;s40;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;1.9763,4.7044,0;1.6645,3.7542,0;1.3037,5.4514,0;3.0028,2.268,0;1.6155,6.4016,0;-.8705,4.7564,0;4.5863,-.6686,0;2.6938,-.3125,0;.687,3.5435,0;.0143,4.2905,0;3.2858,.5023,0;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;2.3337,3.0111,0;-3.6283,-.7734,0;.3193,5.2482,0;2.6938,1.3169,0;2.5942,6.6066,0;-.9093,5.7557,0;5.5374,-.3596,0;-5.578,1.5067,0;.9485,7.1467,0;-1.7164,4.2232,0;4.3785,-1.6468,0;-4.1681,1.3966,0;-5.6881,.0968,0;-1.8536,-1.3262,0;-.8675,1.5032,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.3488,-1.9401,0;-.8653,-.5013,0;-4.2782,-.0133,0;-4.9281,.7467,0;.8677,-.9978,0;.868,2.0138,0;2.4655,4.8077,0;3.4919,2.3719,0;3.1268,-.5625,0;2.4904,-.7693,0;.2632,3.2781,0;.8752,3.0802,0;-.2927,3.8959,0;3.6573,.8369,0;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.1923,-2.8259,0;-2.9222,-2.3566,0;-.3718,-1.4127,0;1.9621,2.6765,0;2.7052,3.3457,0;-4.0083,-1.0983,0;-3.2483,-.4484,0;-1.2998,1.252,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;

Duplicates ChEBI8367_p0_t1;ChEBI8367_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p0_t1.sdf

Formula	C₂₄H₂₃N₂O₁₆S
MW	627.51
InChIKey	ODIRNAMUJLZIBP-PZNOGTNQNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	70
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	18
HB_Donor	8
HB_Acceptor	13
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-9.11
logP	-1.7037
PSA	307.98
MR	147.322
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-591.82431
PM7_Total_Energy_ev	-8532.04575
PM7_Electronic_Energy_ev	-76549.62144
PM7_Dipole_Debye	36.79047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.582
PM7_LUMO_Energy_ev	3.535
PM7_COSMO_Area_square_ang	537.38
PM7_COSMO_Volue_cubic_ang	642.69
PM7_Electron_Affinity_ev	-3.535
PM7_Ionization_Energy_ev	1.582
PM7_Energy_Gap_ev	5.117
PM7_Global_Hardness_ev	2.5585
PM7_Global_Softness_ev	0.3908540160250147
PM7_Chemical_Potential_ev	0.9765
PM7_Electronigativity_ev	-0.9765
PM7_Back_Donation_Energy_ev	-0.639625
PM7_Electrophilicity_ev	0.1863498632010944
OPENEYE_Name	(2~{R})-4-[(2~{E})-2-[(2~{S})-2-carboxylato-6-hydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-indolin-1-ium-1-ylidene]ethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	c1c2c(cc(c1OC3C(C(C(C(O3)COS(=O)(=O)[O-])O)O)O)O)[N+](=CCC4=CC(=NC(C4)C(=O)[O-])C(=O)[O-])C(C2)C(=O)[O-]
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)COS(=O)(=O)O)Oc1cc2C[C@H](/[N](=CCC3=CC(=N[C@H](C3)C(=O)O)C(=O)O)/c2cc1O)C(=O)O
InChI	1/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h2-3,6-7,12,14,17-20,24,28-30H,1,4-5,8H2,(H4-,27,31,32,33,34,35,36,37,38,39)/p-3/fC24H23N2O16S/h27H/q-3
InChI_3D	1S/C24H27N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h2-3,6-7,12,14,17-20,24,27-30H,1,4-5,8H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38,39)/b26-2-/t12-,14+,17-,18-,19+,20-,24-/m1/s1
AuxInfo	1/2/N:23,10,7,15,14,1,2,24,8,3,9,16,4,17,6,5,21,19,18,20,11,12,13,22,25,26,37,39,38,40,27,31,28,32,29,33,30,34,35,42,41,36,43/E:(31,32)(33,34)(35,36)(37,38,39)/F:m/E:m/CRV:26+1,37-1,43.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-O-OOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;;s9;;;s3;s8;s12s15;s13s14;;s18;s18;s19;s20;s8s10;s21;d9s16;s4w10s17;s11;s12;s13;;d11;d12;d13;;;s21s22;s6;s18;s19;s20;s5s22;s24;s30d34d35s42;s1;s2;s7;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s37;s38;s39;s40;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;1.9763,4.7044,0;1.6645,3.7542,0;1.3037,5.4514,0;3.0028,2.268,0;1.6155,6.4016,0;-.8705,4.7564,0;4.5863,-.6686,0;2.6938,-.3125,0;.687,3.5435,0;.0143,4.2905,0;3.2858,.5023,0;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;2.3337,3.0111,0;-3.6283,-.7734,0;.3193,5.2482,0;2.6938,1.3169,0;2.5942,6.6066,0;-.9093,5.7557,0;5.5374,-.3596,0;-5.578,1.5067,0;.9485,7.1467,0;-1.7164,4.2232,0;4.3785,-1.6468,0;-4.1681,1.3966,0;-5.6881,.0968,0;-1.8536,-1.3262,0;-.8675,1.5032,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.3488,-1.9401,0;-.8653,-.5013,0;-4.2782,-.0133,0;-4.9281,.7467,0;.8677,-.9978,0;.868,2.0138,0;2.4655,4.8077,0;3.4919,2.3719,0;3.1268,-.5625,0;2.4904,-.7693,0;.2632,3.2781,0;.8752,3.0802,0;-.2927,3.8959,0;3.6573,.8369,0;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.1923,-2.8259,0;-2.9222,-2.3566,0;-.3718,-1.4127,0;1.9621,2.6765,0;2.7052,3.3457,0;-4.0083,-1.0983,0;-3.2483,-.4484,0;-1.2998,1.252,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;
Duplicates	ChEBI8367_p0_t1;ChEBI8367_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p0_t1.sdf