CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2621_p7_t0 (705)

Formula C₃₀H₃₂N₂O₁₉

MW 724.58

InChIKey ATSKDYKYMQVTGH-PKCBKVDANA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 87

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 21

HB_Donor 12

HB_Acceptor 15

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -9.96

logP -3.9453

PSA 356.7

MR 170.05

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -757.14215

PM7_Total_Energy_ev -10100.87903

PM7_Electronic_Energy_ev -103438.60926

PM7_Dipole_Debye 32.50654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.348

PM7_LUMO_Energy_ev 1.448

PM7_COSMO_Area_square_ang 615.09

PM7_COSMO_Volue_cubic_ang 769.95

PM7_Electron_Affinity_ev -1.448

PM7_Ionization_Energy_ev 5.348

PM7_Energy_Gap_ev 6.796

PM7_Global_Hardness_ev 3.398

PM7_Global_Softness_ev 0.2942907592701589

PM7_Chemical_Potential_ev -1.95

PM7_Electronigativity_ev 1.95

PM7_Back_Donation_Energy_ev -0.8495

PM7_Electrophilicity_ev 0.5595203060623897

OPENEYE_Name (2~{S},4~{E})-4-[(2~{E})-2-[(2~{S})-2-carboxylato-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxylato-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-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)CO)O)O)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)O)[N+](=CC=C5C=C([NH2+]C(C5)C(=O)[O-])C(=O)[O-])C(C2)C(=O)[O-]

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N](=CC=C4/C[C@H]([NH2+]C(=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](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/p-2/fC30H32N2O19/h34H,31H2/q-2

InChI_3D 1S/C30H35N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-31,33-39H,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/p+1/b9-1-,32-2-/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1

AuxInfo 1/6/N:10,11,7,17,16,1,2,30,9,3,8,19,4,18,6,5,27,24,22,23,21,25,20,26,12,14,13,15,28,29,31,32,49,40,47,45,46,44,48,34,41,36,42,33,35,37,43,50,39,38,51/E:(40,41)(42,43)(44,45)(46,47)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+O-OOOOOOOO-O-O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;w9;s10;s8;;;;s3;s9;s13s16;s14s17;s15;s20;s21;;s23;s22;s23;s24;s25;s26;s27;s8s19;s4w11s18;s13;d12;d13;d14;d15;s20s28;s27s29;s6;s12;s14;s15;s21;s22;s23;s24;s25;s30;s5s29;s26s28;s1;s2;s7;s10;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s40;s44;s45;s46;s47;s48;s49;s31;/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;4.5863,-.6686,0;5.0149,6.498,0;-5.2404,-3.4931,0;2.6938,-.3125,0;3.6214,4.1672,0;3.2858,.5023,0;3.9321,5.1233,0;-5.5736,-2.5503,0;-6.2155,-1.7767,0;-5.8657,-.8399,0;-1.2159,-3.5867,0;-.2301,-3.4184,0;-4.8804,-.6687,0;-1.859,-2.8209,0;.1161,-2.4746,0;-4.2385,-1.4423,0;-1.5128,-1.8772,0;1.6277,-3.3564,0;3.2639,5.8742,0;2.6938,1.3169,0;5.5374,-.3596,0;1.9168,7.3525,0;4.3785,-1.6468,0;6.0046,6.355,0;-4.2573,-3.676,0;-4.5818,-2.387,0;-.5236,-1.6993,0;-.8675,1.5032,0;.6331,6.1897,0;4.6439,7.4267,0;-5.8904,-4.2531,0;-7.7246,-.8905,0;-5.8578,.9101,0;-2.0826,-4.0854,0;-.2378,-5.1684,0;-3.3609,.1994,0;2.4915,-3.8602,0;-1.5143,-.8772,0;-3.3732,-1.9436,0;.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;3.6573,.8369,0;4.3731,4.8877,0;-6.0085,-2.797,0;-6.5394,-2.1577,0;-6.3575,-.7499,0;-1.0465,-4.0571,0;.262,-3.5069,0;-5.0497,-.1983,0;-2.1806,-3.2038,0;.4399,-2.0937,0;-3.9157,-1.0604,0;-2.0052,-1.7901,0;1.3758,-3.7883,0;1.8796,-2.9245,0;3.0757,6.3374,0;-1.2998,1.252,0;-8.1594,-1.1373,0;-6.2897,1.162,0;-2.0834,-4.5854,0;.1941,-5.4203,0;-3.3587,.6994,0;2.4892,-4.3602,0;3.6884,6.1383,0;

Duplicates ChEBI2621_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2621_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2621_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2621_p7_t0.sdf

Formula	C₃₀H₃₂N₂O₁₉
MW	724.58
InChIKey	ATSKDYKYMQVTGH-PKCBKVDANA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	87
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	21
HB_Donor	12
HB_Acceptor	15
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-9.96
logP	-3.9453
PSA	356.7
MR	170.05
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-757.14215
PM7_Total_Energy_ev	-10100.87903
PM7_Electronic_Energy_ev	-103438.60926
PM7_Dipole_Debye	32.50654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.348
PM7_LUMO_Energy_ev	1.448
PM7_COSMO_Area_square_ang	615.09
PM7_COSMO_Volue_cubic_ang	769.95
PM7_Electron_Affinity_ev	-1.448
PM7_Ionization_Energy_ev	5.348
PM7_Energy_Gap_ev	6.796
PM7_Global_Hardness_ev	3.398
PM7_Global_Softness_ev	0.2942907592701589
PM7_Chemical_Potential_ev	-1.95
PM7_Electronigativity_ev	1.95
PM7_Back_Donation_Energy_ev	-0.8495
PM7_Electrophilicity_ev	0.5595203060623897
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{E})-2-[(2~{S})-2-carboxylato-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxylato-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-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)CO)O)O)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)O)[N+](=CC=C5C=C([NH2+]C(C5)C(=O)[O-])C(=O)[O-])C(C2)C(=O)[O-]
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N](=CC=C4/C[C@H]([NH2+]C(=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](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/p-2/fC30H32N2O19/h34H,31H2/q-2
InChI_3D	1S/C30H35N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-31,33-39H,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/p+1/b9-1-,32-2-/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1
AuxInfo	1/6/N:10,11,7,17,16,1,2,30,9,3,8,19,4,18,6,5,27,24,22,23,21,25,20,26,12,14,13,15,28,29,31,32,49,40,47,45,46,44,48,34,41,36,42,33,35,37,43,50,39,38,51/E:(40,41)(42,43)(44,45)(46,47)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+O-OOOOOOOO-O-O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;w9;s10;s8;;;;s3;s9;s13s16;s14s17;s15;s20;s21;;s23;s22;s23;s24;s25;s26;s27;s8s19;s4w11s18;s13;d12;d13;d14;d15;s20s28;s27s29;s6;s12;s14;s15;s21;s22;s23;s24;s25;s30;s5s29;s26s28;s1;s2;s7;s10;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s40;s44;s45;s46;s47;s48;s49;s31;/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;4.5863,-.6686,0;5.0149,6.498,0;-5.2404,-3.4931,0;2.6938,-.3125,0;3.6214,4.1672,0;3.2858,.5023,0;3.9321,5.1233,0;-5.5736,-2.5503,0;-6.2155,-1.7767,0;-5.8657,-.8399,0;-1.2159,-3.5867,0;-.2301,-3.4184,0;-4.8804,-.6687,0;-1.859,-2.8209,0;.1161,-2.4746,0;-4.2385,-1.4423,0;-1.5128,-1.8772,0;1.6277,-3.3564,0;3.2639,5.8742,0;2.6938,1.3169,0;5.5374,-.3596,0;1.9168,7.3525,0;4.3785,-1.6468,0;6.0046,6.355,0;-4.2573,-3.676,0;-4.5818,-2.387,0;-.5236,-1.6993,0;-.8675,1.5032,0;.6331,6.1897,0;4.6439,7.4267,0;-5.8904,-4.2531,0;-7.7246,-.8905,0;-5.8578,.9101,0;-2.0826,-4.0854,0;-.2378,-5.1684,0;-3.3609,.1994,0;2.4915,-3.8602,0;-1.5143,-.8772,0;-3.3732,-1.9436,0;.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;3.6573,.8369,0;4.3731,4.8877,0;-6.0085,-2.797,0;-6.5394,-2.1577,0;-6.3575,-.7499,0;-1.0465,-4.0571,0;.262,-3.5069,0;-5.0497,-.1983,0;-2.1806,-3.2038,0;.4399,-2.0937,0;-3.9157,-1.0604,0;-2.0052,-1.7901,0;1.3758,-3.7883,0;1.8796,-2.9245,0;3.0757,6.3374,0;-1.2998,1.252,0;-8.1594,-1.1373,0;-6.2897,1.162,0;-2.0834,-4.5854,0;.1941,-5.4203,0;-3.3587,.6994,0;2.4892,-4.3602,0;3.6884,6.1383,0;
Duplicates	ChEBI2621_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2621_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2621_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2621_p7_t0.sdf