CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3161_p0_t0 (1056)

Formula C₃₀H₃₆N₂O₁₈

MW 712.62

InChIKey JFSHCYUNIKQIPE-HICWPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 20

HB_Donor 12

HB_Acceptor 14

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -11.71

logP -4.2518

PSA 335.05

MR 168.478

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -639.42447

PM7_Total_Energy_ev -9855.79936

PM7_Electronic_Energy_ev -100905.76924

PM7_Dipole_Debye 9.87154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -2.144

PM7_COSMO_Area_square_ang 627.56

PM7_COSMO_Volue_cubic_ang 773.1

PM7_Electron_Affinity_ev 2.144

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 6.376

PM7_Global_Hardness_ev 3.188

PM7_Global_Softness_ev 0.3136762860727729

PM7_Chemical_Potential_ev -5.332

PM7_Electronigativity_ev 5.332

PM7_Back_Donation_Energy_ev -0.797

PM7_Electrophilicity_ev 4.458943538268507

OPENEYE_Name (1~{E},2~{S})-1-[(2~{E})-2-[(2~{S})-2,6-dicarboxy-2,3-dihydro-1~{H}-pyridin-4-ylidene]ethylidene]-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-2-carboxylate

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(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](=CC=C4/C[C@H](NC(=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)/f/h31,35,41,43H

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)/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:10,11,7,16,15,1,2,29,30,9,3,8,18,4,17,6,5,25,26,21,22,19,20,23,24,12,14,13,27,28,31,32,47,48,39,44,45,42,43,46,40,34,41,36,33,35,49,37,38,50/E:(45,46)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;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;1.9714,4.7034,0;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;3.4184,6.3497,0;-1.2998,1.252,0;.2974,6.5603,0;4.9533,7.8195,0;-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_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p0_t0.sdf

Formula	C₃₀H₃₆N₂O₁₈
MW	712.62
InChIKey	JFSHCYUNIKQIPE-HICWPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	20
HB_Donor	12
HB_Acceptor	14
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-11.71
logP	-4.2518
PSA	335.05
MR	168.478
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-639.42447
PM7_Total_Energy_ev	-9855.79936
PM7_Electronic_Energy_ev	-100905.76924
PM7_Dipole_Debye	9.87154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-2.144
PM7_COSMO_Area_square_ang	627.56
PM7_COSMO_Volue_cubic_ang	773.1
PM7_Electron_Affinity_ev	2.144
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	6.376
PM7_Global_Hardness_ev	3.188
PM7_Global_Softness_ev	0.3136762860727729
PM7_Chemical_Potential_ev	-5.332
PM7_Electronigativity_ev	5.332
PM7_Back_Donation_Energy_ev	-0.797
PM7_Electrophilicity_ev	4.458943538268507
OPENEYE_Name	(1~{E},2~{S})-1-[(2~{E})-2-[(2~{S})-2,6-dicarboxy-2,3-dihydro-1~{H}-pyridin-4-ylidene]ethylidene]-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-2-carboxylate
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(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](=CC=C4/C[C@H](NC(=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)/f/h31,35,41,43H
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)/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:10,11,7,16,15,1,2,29,30,9,3,8,18,4,17,6,5,25,26,21,22,19,20,23,24,12,14,13,27,28,31,32,47,48,39,44,45,42,43,46,40,34,41,36,33,35,49,37,38,50/E:(45,46)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;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;1.9714,4.7034,0;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;3.4184,6.3497,0;-1.2998,1.252,0;.2974,6.5603,0;4.9533,7.8195,0;-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_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3161_p0_t0.sdf