CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3161_p7_t0 (1058)

Formula C₃₀H₃₅N₂O₁₈

MW 711.61

InChIKey JFSHCYUNIKQIPE-NVMVMWCNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 88

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 20

HB_Donor 12

HB_Acceptor 14

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -10.28

logP -4.0376

PSA 339.63

MR 169.44

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -688.71023

PM7_Total_Energy_ev -9844.28113

PM7_Electronic_Energy_ev -102471.25968

PM7_Dipole_Debye 35.94194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.135

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 602.38

PM7_COSMO_Volue_cubic_ang 769.32

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 7.135

PM7_Energy_Gap_ev 6.58

PM7_Global_Hardness_ev 3.29

PM7_Global_Softness_ev 0.303951367781155

PM7_Chemical_Potential_ev -3.845

PM7_Electronigativity_ev 3.845

PM7_Back_Donation_Energy_ev -0.8225

PM7_Electrophilicity_ev 2.246812310030395

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})-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]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)CO)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](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/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/p-1/fC30H35N2O18/h35H,31H2/q-1

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/h1-3,6-7,13,15,18-25,29-31,33-40H,4-5,8-9H2,(H,41,42)(H,43,44)(H,45,46)/p+1/b10-1-,32-2-/t13-,15-,18+,19+,20+,21+,22-,23-,24+,25+,29-,30+/m0/s1

AuxInfo 1/6/N:10,11,7,16,15,1,2,29,30,9,3,8,18,4,17,6,5,25,26,21,22,19,20,23,24,12,14,13,27,28,31,32,47,48,39,44,45,42,43,46,34,40,36,41,33,35,49,37,38,50/E:(41,42)(43,44)(45,46)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+O-OOOOOOO-O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;w9;s10;s8;;;s3;s9;s13s15;s14s16;;;s19;s20;s19;s20;s21;s22;s23;s24;s25;s26;s8s18;s4w11s17;s13;d12;d13;d14;s25s27;s26s28;s6;s12;s14;s19;s20;s21;s22;s23;s29;s30;s5s28;s24s27;s1;s2;s7;s10;s11;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s39;s42;s43;s44;s45;s46;s47;s48;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;2.6938,-.3125,0;3.6214,4.1672,0;3.2858,.5023,0;3.9321,5.1233,0;-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;-4.9905,-4.2003,0;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;-4.5818,-2.387,0;-.5236,-1.6993,0;-.8675,1.5032,0;.6331,6.1897,0;4.6439,7.4267,0;-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;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;-6.3575,-.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;-5.462,-4.3669,0;-4.5191,-4.0337,0;1.3758,-3.7883,0;1.8796,-2.9245,0;3.0757,6.3374,0;-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;3.6884,6.1383,0;

Duplicates ChEBI3161_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p7_t0.sdf

Formula	C₃₀H₃₅N₂O₁₈
MW	711.61
InChIKey	JFSHCYUNIKQIPE-NVMVMWCNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	88
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	20
HB_Donor	12
HB_Acceptor	14
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-10.28
logP	-4.0376
PSA	339.63
MR	169.44
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-688.71023
PM7_Total_Energy_ev	-9844.28113
PM7_Electronic_Energy_ev	-102471.25968
PM7_Dipole_Debye	35.94194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.135
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	602.38
PM7_COSMO_Volue_cubic_ang	769.32
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	7.135
PM7_Energy_Gap_ev	6.58
PM7_Global_Hardness_ev	3.29
PM7_Global_Softness_ev	0.303951367781155
PM7_Chemical_Potential_ev	-3.845
PM7_Electronigativity_ev	3.845
PM7_Back_Donation_Energy_ev	-0.8225
PM7_Electrophilicity_ev	2.246812310030395
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})-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]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)CO)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](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/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/p-1/fC30H35N2O18/h35H,31H2/q-1
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/h1-3,6-7,13,15,18-25,29-31,33-40H,4-5,8-9H2,(H,41,42)(H,43,44)(H,45,46)/p+1/b10-1-,32-2-/t13-,15-,18+,19+,20+,21+,22-,23-,24+,25+,29-,30+/m0/s1
AuxInfo	1/6/N:10,11,7,16,15,1,2,29,30,9,3,8,18,4,17,6,5,25,26,21,22,19,20,23,24,12,14,13,27,28,31,32,47,48,39,44,45,42,43,46,34,40,36,41,33,35,49,37,38,50/E:(41,42)(43,44)(45,46)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+O-OOOOOOO-O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;w9;s10;s8;;;s3;s9;s13s15;s14s16;;;s19;s20;s19;s20;s21;s22;s23;s24;s25;s26;s8s18;s4w11s17;s13;d12;d13;d14;s25s27;s26s28;s6;s12;s14;s19;s20;s21;s22;s23;s29;s30;s5s28;s24s27;s1;s2;s7;s10;s11;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s39;s42;s43;s44;s45;s46;s47;s48;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;2.6938,-.3125,0;3.6214,4.1672,0;3.2858,.5023,0;3.9321,5.1233,0;-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;-4.9905,-4.2003,0;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;-4.5818,-2.387,0;-.5236,-1.6993,0;-.8675,1.5032,0;.6331,6.1897,0;4.6439,7.4267,0;-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;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;-6.3575,-.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;-5.462,-4.3669,0;-4.5191,-4.0337,0;1.3758,-3.7883,0;1.8796,-2.9245,0;3.0757,6.3374,0;-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;3.6884,6.1383,0;
Duplicates	ChEBI3161_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p7_t0.sdf