CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3161_p0_t1 (1057)

Formula C₃₀H₃₄N₂O₁₈

MW 710.6

InChIKey ABEFZFAUTJLCMP-DAWNZIBCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 87

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 20

HB_Donor 11

HB_Acceptor 14

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -8.38

logP -4.7874

PSA 335.38

MR 169.246

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -705.15512

PM7_Total_Energy_ev -9831.25435

PM7_Electronic_Energy_ev -110769.14584

PM7_Dipole_Debye 26.23747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.554

PM7_LUMO_Energy_ev 2.039

PM7_COSMO_Area_square_ang 549.15

PM7_COSMO_Volue_cubic_ang 753.92

PM7_Electron_Affinity_ev -2.039

PM7_Ionization_Energy_ev 3.554

PM7_Energy_Gap_ev 5.593

PM7_Global_Hardness_ev 2.7965

PM7_Global_Softness_ev 0.3575898444484177

PM7_Chemical_Potential_ev -0.7575

PM7_Electronigativity_ev 0.7575

PM7_Back_Donation_Energy_ev -0.699125

PM7_Electrophilicity_ev 0.10259364384051493

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

SMILES c1c2c(cc(c1OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)[N+](=CCC5=CC(=NC(C5)C(=O)[O-])C(=O)[O-])C(C2)C(=O)[O-]

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N](=CCC4=CC(=N[C@@H](C4)C(=O)O)C(=O)O)/c3cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h2-3,6-7,13,15,18-25,29-30,33-34,36-40H,1,4-5,8-9H2,(H3-,35,41,42,43,44,45,46)/p-2/fC30H34N2O18/h35H/q-2

InChI_3D 1S/C30H37N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h2-3,6-7,13,15,18-25,29-30,33-40H,1,4-5,8-9H2,(H,41,42)(H,43,44)(H,45,46)/b32-2-/t13-,15-,18+,19+,20+,21+,22-,23-,24+,25+,29-,30+/m0/s1

AuxInfo 1/2/N:28,10,7,15,14,1,2,29,30,8,3,9,16,4,17,6,5,24,25,20,21,18,19,22,23,11,12,13,26,27,31,32,47,48,41,44,45,42,43,46,33,36,34,37,35,38,49,39,40,50/E:(41,42)(43,44)(45,46)/F:m/E:m/CRV:32+1,45-1/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;;s9;;;s3;s8;s12s15;s13s14;;;s18;s19;s18;s19;s20;s21;s22;s23;s8s10;s24;s25;d9s16;s4w10s17;s11;s12;s13;d11;d12;d13;s24s26;s25s27;s6;s18;s19;s20;s21;s22;s29;s30;s5s27;s23s26;s1;s2;s7;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s41;s42;s43;s44;s45;s46;s47;s48;/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;-5.8657,-.8399,0;-1.2159,-3.5867,0;-6.2155,-1.7767,0;-.2301,-3.4184,0;-4.8804,-.6687,0;-1.859,-2.8209,0;-5.5736,-2.5503,0;.1161,-2.4746,0;-4.2385,-1.4423,0;-1.5128,-1.8772,0;2.3337,3.0111,0;-4.9905,-4.2003,0;1.6277,-3.3564,0;.3193,5.2482,0;2.6938,1.3169,0;2.5942,6.6066,0;-.9093,5.7557,0;5.5374,-.3596,0;.9485,7.1467,0;-1.7164,4.2232,0;4.3785,-1.6468,0;-4.5818,-2.387,0;-.5236,-1.6993,0;-.8675,1.5032,0;-5.8578,.9101,0;-2.7327,-4.4594,0;-7.7246,-.8905,0;-.2378,-5.1684,0;-3.3609,.1994,0;-4.6574,-5.1431,0;2.4915,-3.8602,0;-1.5143,-.8772,0;-3.3732,-1.9436,0;.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;-6.3575,-.7499,0;-1.0465,-4.0571,0;-6.5394,-2.1577,0;.262,-3.5069,0;-5.0497,-.1983,0;-2.1806,-3.2038,0;-6.0085,-2.797,0;.4399,-2.0937,0;-3.9157,-1.0604,0;-2.0052,-1.7901,0;1.9621,2.6765,0;2.7052,3.3457,0;-5.462,-4.3669,0;-4.5191,-4.0337,0;1.3758,-3.7883,0;1.8796,-2.9245,0;-1.2998,1.252,0;-6.2897,1.162,0;-2.7335,-4.9594,0;-8.1594,-1.1373,0;.1941,-5.4203,0;-3.3587,.6994,0;-4.9823,-5.5231,0;2.4892,-4.3602,0;

Duplicates ChEBI3161_p0_t1;ChEBI3161_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p0_t1.sdf

Formula	C₃₀H₃₄N₂O₁₈
MW	710.6
InChIKey	ABEFZFAUTJLCMP-DAWNZIBCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	87
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	20
HB_Donor	11
HB_Acceptor	14
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-8.38
logP	-4.7874
PSA	335.38
MR	169.246
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-705.15512
PM7_Total_Energy_ev	-9831.25435
PM7_Electronic_Energy_ev	-110769.14584
PM7_Dipole_Debye	26.23747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.554
PM7_LUMO_Energy_ev	2.039
PM7_COSMO_Area_square_ang	549.15
PM7_COSMO_Volue_cubic_ang	753.92
PM7_Electron_Affinity_ev	-2.039
PM7_Ionization_Energy_ev	3.554
PM7_Energy_Gap_ev	5.593
PM7_Global_Hardness_ev	2.7965
PM7_Global_Softness_ev	0.3575898444484177
PM7_Chemical_Potential_ev	-0.7575
PM7_Electronigativity_ev	0.7575
PM7_Back_Donation_Energy_ev	-0.699125
PM7_Electrophilicity_ev	0.10259364384051493
OPENEYE_Name	(2~{S})-4-[2-[(2~{S})-2-carboxylato-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-hydroxy-indolin-1-ium-1-ylidene]ethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	c1c2c(cc(c1OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)[N+](=CCC5=CC(=NC(C5)C(=O)[O-])C(=O)[O-])C(C2)C(=O)[O-]
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N](=CCC4=CC(=N[C@@H](C4)C(=O)O)C(=O)O)/c3cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h2-3,6-7,13,15,18-25,29-30,33-34,36-40H,1,4-5,8-9H2,(H3-,35,41,42,43,44,45,46)/p-2/fC30H34N2O18/h35H/q-2
InChI_3D	1S/C30H37N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h2-3,6-7,13,15,18-25,29-30,33-40H,1,4-5,8-9H2,(H,41,42)(H,43,44)(H,45,46)/b32-2-/t13-,15-,18+,19+,20+,21+,22-,23-,24+,25+,29-,30+/m0/s1
AuxInfo	1/2/N:28,10,7,15,14,1,2,29,30,8,3,9,16,4,17,6,5,24,25,20,21,18,19,22,23,11,12,13,26,27,31,32,47,48,41,44,45,42,43,46,33,36,34,37,35,38,49,39,40,50/E:(41,42)(43,44)(45,46)/F:m/E:m/CRV:32+1,45-1/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;;s9;;;s3;s8;s12s15;s13s14;;;s18;s19;s18;s19;s20;s21;s22;s23;s8s10;s24;s25;d9s16;s4w10s17;s11;s12;s13;d11;d12;d13;s24s26;s25s27;s6;s18;s19;s20;s21;s22;s29;s30;s5s27;s23s26;s1;s2;s7;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s41;s42;s43;s44;s45;s46;s47;s48;/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;-5.8657,-.8399,0;-1.2159,-3.5867,0;-6.2155,-1.7767,0;-.2301,-3.4184,0;-4.8804,-.6687,0;-1.859,-2.8209,0;-5.5736,-2.5503,0;.1161,-2.4746,0;-4.2385,-1.4423,0;-1.5128,-1.8772,0;2.3337,3.0111,0;-4.9905,-4.2003,0;1.6277,-3.3564,0;.3193,5.2482,0;2.6938,1.3169,0;2.5942,6.6066,0;-.9093,5.7557,0;5.5374,-.3596,0;.9485,7.1467,0;-1.7164,4.2232,0;4.3785,-1.6468,0;-4.5818,-2.387,0;-.5236,-1.6993,0;-.8675,1.5032,0;-5.8578,.9101,0;-2.7327,-4.4594,0;-7.7246,-.8905,0;-.2378,-5.1684,0;-3.3609,.1994,0;-4.6574,-5.1431,0;2.4915,-3.8602,0;-1.5143,-.8772,0;-3.3732,-1.9436,0;.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;-6.3575,-.7499,0;-1.0465,-4.0571,0;-6.5394,-2.1577,0;.262,-3.5069,0;-5.0497,-.1983,0;-2.1806,-3.2038,0;-6.0085,-2.797,0;.4399,-2.0937,0;-3.9157,-1.0604,0;-2.0052,-1.7901,0;1.9621,2.6765,0;2.7052,3.3457,0;-5.462,-4.3669,0;-4.5191,-4.0337,0;1.3758,-3.7883,0;1.8796,-2.9245,0;-1.2998,1.252,0;-6.2897,1.162,0;-2.7335,-4.9594,0;-8.1594,-1.1373,0;.1941,-5.4203,0;-3.3587,.6994,0;-4.9823,-5.5231,0;2.4892,-4.3602,0;
Duplicates	ChEBI3161_p0_t1;ChEBI3161_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p0_t1.sdf