CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8367_p0_t0 (3755)

Formula C₂₄H₂₆N₂O₁₆S

MW 630.53

InChIKey OZXPZOHWSFDUDY-QZAHZBLBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 18

HB_Donor 9

HB_Acceptor 13

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -13.15

logP -1.1681

PSA 307.65

MR 146.553

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -575.36646

PM7_Total_Energy_ev -8570.70337

PM7_Electronic_Energy_ev -86703.30412

PM7_Dipole_Debye 8.22133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -2.425

PM7_COSMO_Area_square_ang 471.84

PM7_COSMO_Volue_cubic_ang 646.38

PM7_Electron_Affinity_ev 2.425

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 6.814

PM7_Global_Hardness_ev 3.407

PM7_Global_Softness_ev 0.293513354857646

PM7_Chemical_Potential_ev -5.832

PM7_Electronigativity_ev 5.832

PM7_Back_Donation_Energy_ev -0.85175

PM7_Electrophilicity_ev 4.991520986204872

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(1~{E},2~{S})-2-carboxy-1-[(2~{E})-2-[(2~{R})-2,6-dicarboxy-2,3-dihydro-1~{H}-pyridin-4-ylidene]ethylidene]-6-hydroxy-indolin-1-ium-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl sulfate

SMILES c1c2c(cc(c1OC3C(C(C(C(O3)COS(=O)(=O)[O-])O)O)O)O)[N+](=CC=C4C=C(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](=CC=C3/C[C@@H](NC(=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)/f/h25,27,31,33,35H

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)/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:10,11,7,16,15,1,2,24,9,3,8,17,4,18,6,5,22,20,19,21,12,13,14,23,25,26,34,39,38,40,35,28,36,29,37,30,27,31,32,42,41,33,43/E:(37,38,39)/CRV:43.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;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;1.9714,4.7034,0;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;5.5374,-.3596,0;-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;4.3785,-1.6468,0;.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;3.4184,6.3497,0;-1.2998,1.252,0;.2974,6.5603,0;4.9533,7.8195,0;4.7501,-1.9813,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;

Duplicates ChEBI8367_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p0_t0.sdf

Formula	C₂₄H₂₆N₂O₁₆S
MW	630.53
InChIKey	OZXPZOHWSFDUDY-QZAHZBLBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	18
HB_Donor	9
HB_Acceptor	13
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-13.15
logP	-1.1681
PSA	307.65
MR	146.553
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-575.36646
PM7_Total_Energy_ev	-8570.70337
PM7_Electronic_Energy_ev	-86703.30412
PM7_Dipole_Debye	8.22133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-2.425
PM7_COSMO_Area_square_ang	471.84
PM7_COSMO_Volue_cubic_ang	646.38
PM7_Electron_Affinity_ev	2.425
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	6.814
PM7_Global_Hardness_ev	3.407
PM7_Global_Softness_ev	0.293513354857646
PM7_Chemical_Potential_ev	-5.832
PM7_Electronigativity_ev	5.832
PM7_Back_Donation_Energy_ev	-0.85175
PM7_Electrophilicity_ev	4.991520986204872
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(1~{E},2~{S})-2-carboxy-1-[(2~{E})-2-[(2~{R})-2,6-dicarboxy-2,3-dihydro-1~{H}-pyridin-4-ylidene]ethylidene]-6-hydroxy-indolin-1-ium-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl sulfate
SMILES	c1c2c(cc(c1OC3C(C(C(C(O3)COS(=O)(=O)[O-])O)O)O)O)[N+](=CC=C4C=C(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](=CC=C3/C[C@@H](NC(=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)/f/h25,27,31,33,35H
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)/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:10,11,7,16,15,1,2,24,9,3,8,17,4,18,6,5,22,20,19,21,12,13,14,23,25,26,34,39,38,40,35,28,36,29,37,30,27,31,32,42,41,33,43/E:(37,38,39)/CRV:43.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;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;1.9714,4.7034,0;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;5.5374,-.3596,0;-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;4.3785,-1.6468,0;.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;3.4184,6.3497,0;-1.2998,1.252,0;.2974,6.5603,0;4.9533,7.8195,0;4.7501,-1.9813,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;
Duplicates	ChEBI8367_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8367_p0_t0.sdf