CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8367_p7_t0 (3757)

Formula C₂₄H₂₄N₂O₁₆S

MW 628.52

InChIKey OZXPZOHWSFDUDY-ARXPPDQANA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 71

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 18

HB_Donor 9

HB_Acceptor 13

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -11.01

logP -0.9539

PSA 312.23

MR 147.516

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -640.82873

PM7_Total_Energy_ev -8547.38818

PM7_Electronic_Energy_ev -76562.1636

PM7_Dipole_Debye 19.93814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.688

PM7_LUMO_Energy_ev 1.045

PM7_COSMO_Area_square_ang 543.08

PM7_COSMO_Volue_cubic_ang 643.36

PM7_Electron_Affinity_ev -1.045

PM7_Ionization_Energy_ev 5.688

PM7_Energy_Gap_ev 6.733

PM7_Global_Hardness_ev 3.3665

PM7_Global_Softness_ev 0.2970444081390168

PM7_Chemical_Potential_ev -2.3215

PM7_Electronigativity_ev 2.3215

PM7_Back_Donation_Energy_ev -0.841625

PM7_Electrophilicity_ev 0.8004399598990048

OPENEYE_Name (2~{R},4~{E})-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]ethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate

SMILES c1c2c(cc(c1OC3C(C(C(C(O3)COS(=O)(=O)[O-])O)O)O)O)[N+](=CC=C4C=C([NH2+]C(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](=CC=C3/C[C@@H]([NH2+]C(=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/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/p-2/fC24H24N2O16S/h27H,25H2/q-2

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/h1-3,6-7,12,14,17-20,24-25,27-30H,4-5,8H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38,39)/p+1/b9-1-,26-2-/t12-,14+,17-,18-,19+,20-,24-/m1/s1

AuxInfo 1/6/N:10,11,7,16,15,1,2,24,9,3,8,17,4,18,6,5,22,20,19,21,12,13,14,23,25,26,34,39,38,40,28,35,29,36,30,37,27,31,32,42,41,33,43/E:(31,32)(33,34)(35,36)(37,38,39)/F:m/E:m/CRV:43.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCN+N+O-OOOOOOOO-O-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;w9;s10;s8;;;s3;s9;s13s16;s14s15;;s19;s19;s20;s21;s22;s8s17;s4w11s18;;d12;d13;d14;;;s22s23;s6;s12;s13;s14;s19;s20;s21;s5s23;s24;s27d31d32s42;s1;s2;s7;s10;s11;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s34;s38;s39;s40;s25;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;1.9714,4.7034,0;2.282,5.6594,0;2.6427,3.9622,0;2.3337,3.0111,0;3.0028,2.268,0;1.6106,6.4005,0;5.0149,6.498,0;4.5863,-.6686,0;2.6938,-.3125,0;3.6214,4.1672,0;3.9321,5.1233,0;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;-3.6283,-.7734,0;3.2639,5.8742,0;2.6938,1.3169,0;-5.578,1.5067,0;1.9168,7.3525,0;6.0046,6.355,0;4.3785,-1.6468,0;-4.1681,1.3966,0;-5.6881,.0968,0;-1.8536,-1.3262,0;-.8675,1.5032,0;.6331,6.1897,0;4.6439,7.4267,0;5.5374,-.3596,0;.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;1.4824,4.5987,0;1.8446,2.9071,0;3.4919,2.3719,0;3.1268,-.5625,0;2.4904,-.7693,0;4.1165,4.0972,0;3.6379,3.6675,0;4.3731,4.8877,0;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;-4.0083,-1.0983,0;-3.2483,-.4484,0;3.0757,6.3374,0;-1.2998,1.252,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;3.6884,6.1383,0;

Duplicates ChEBI8367_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p7_t0.sdf

Formula	C₂₄H₂₄N₂O₁₆S
MW	628.52
InChIKey	OZXPZOHWSFDUDY-ARXPPDQANA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	71
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	18
HB_Donor	9
HB_Acceptor	13
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-11.01
logP	-0.9539
PSA	312.23
MR	147.516
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-640.82873
PM7_Total_Energy_ev	-8547.38818
PM7_Electronic_Energy_ev	-76562.1636
PM7_Dipole_Debye	19.93814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.688
PM7_LUMO_Energy_ev	1.045
PM7_COSMO_Area_square_ang	543.08
PM7_COSMO_Volue_cubic_ang	643.36
PM7_Electron_Affinity_ev	-1.045
PM7_Ionization_Energy_ev	5.688
PM7_Energy_Gap_ev	6.733
PM7_Global_Hardness_ev	3.3665
PM7_Global_Softness_ev	0.2970444081390168
PM7_Chemical_Potential_ev	-2.3215
PM7_Electronigativity_ev	2.3215
PM7_Back_Donation_Energy_ev	-0.841625
PM7_Electrophilicity_ev	0.8004399598990048
OPENEYE_Name	(2~{R},4~{E})-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]ethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate
SMILES	c1c2c(cc(c1OC3C(C(C(C(O3)COS(=O)(=O)[O-])O)O)O)O)[N+](=CC=C4C=C([NH2+]C(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](=CC=C3/C[C@@H]([NH2+]C(=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/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/p-2/fC24H24N2O16S/h27H,25H2/q-2
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/h1-3,6-7,12,14,17-20,24-25,27-30H,4-5,8H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38,39)/p+1/b9-1-,26-2-/t12-,14+,17-,18-,19+,20-,24-/m1/s1
AuxInfo	1/6/N:10,11,7,16,15,1,2,24,9,3,8,17,4,18,6,5,22,20,19,21,12,13,14,23,25,26,34,39,38,40,28,35,29,36,30,37,27,31,32,42,41,33,43/E:(31,32)(33,34)(35,36)(37,38,39)/F:m/E:m/CRV:43.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCN+N+O-OOOOOOOO-O-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;w9;s10;s8;;;s3;s9;s13s16;s14s15;;s19;s19;s20;s21;s22;s8s17;s4w11s18;;d12;d13;d14;;;s22s23;s6;s12;s13;s14;s19;s20;s21;s5s23;s24;s27d31d32s42;s1;s2;s7;s10;s11;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s34;s38;s39;s40;s25;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;1.9714,4.7034,0;2.282,5.6594,0;2.6427,3.9622,0;2.3337,3.0111,0;3.0028,2.268,0;1.6106,6.4005,0;5.0149,6.498,0;4.5863,-.6686,0;2.6938,-.3125,0;3.6214,4.1672,0;3.9321,5.1233,0;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;-3.6283,-.7734,0;3.2639,5.8742,0;2.6938,1.3169,0;-5.578,1.5067,0;1.9168,7.3525,0;6.0046,6.355,0;4.3785,-1.6468,0;-4.1681,1.3966,0;-5.6881,.0968,0;-1.8536,-1.3262,0;-.8675,1.5032,0;.6331,6.1897,0;4.6439,7.4267,0;5.5374,-.3596,0;.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;1.4824,4.5987,0;1.8446,2.9071,0;3.4919,2.3719,0;3.1268,-.5625,0;2.4904,-.7693,0;4.1165,4.0972,0;3.6379,3.6675,0;4.3731,4.8877,0;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;-4.0083,-1.0983,0;-3.2483,-.4484,0;3.0757,6.3374,0;-1.2998,1.252,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;3.6884,6.1383,0;
Duplicates	ChEBI8367_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p7_t0.sdf