CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5961_p0_t1 (2589)

Formula C₃₆H₃₈N₂O₂₃

MW 866.7

InChIKey OVZGKFKYKMPBCV-LHQLMIEJNA-J

Entry_Date 2023-11-01

Net_Charge -4

Number_Atoms 104

Number_Heavy_Atoms 61

Number_Rings 5

Number_Bonds 108

Rotat_Bonds 29

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 25

HB_Donor 12

HB_Acceptor 18

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 21

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -8.23

logP -4.5284

PSA 416.05

MR 201.793

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -875.11889

PM7_Total_Energy_ev -12098.30901

PM7_Electronic_Energy_ev -135328.32709

PM7_Dipole_Debye 39.41803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.694

PM7_LUMO_Energy_ev 4.476

PM7_COSMO_Area_square_ang 722.92

PM7_COSMO_Volue_cubic_ang 924.9

PM7_Electron_Affinity_ev -4.476

PM7_Ionization_Energy_ev 0.694

PM7_Energy_Gap_ev 5.17

PM7_Global_Hardness_ev 2.585

PM7_Global_Softness_ev 0.38684719535783363

PM7_Chemical_Potential_ev 1.891

PM7_Electronigativity_ev -1.891

PM7_Back_Donation_Energy_ev -0.64625

PM7_Electrophilicity_ev 0.6916597678916828

OPENEYE_Name (2~{S})-4-[(2~{E})-2-[(2~{S})-2-carboxylato-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(3~{R})-4-carboxylato-3-hydroxy-3-methyl-butanoyl]oxymethyl]-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxylato-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-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)COC(=O)CC(C)(CC(=O)[O-])O)O)O)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)O)[N+](=CCC5=CC(=NC(C5)C(=O)[O-])C(=O)[O-])C(C2)C(=O)[O-]

Canonical_SMILES O=C(C[C@@](CC(=O)O)(O)C)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](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C36H42N2O23/c1-36(56,9-21(40)41)10-22(42)57-11-20-23(43)25(45)29(61-34-27(47)24(44)26(46)28(60-34)33(54)55)35(59-20)58-19-7-13-6-17(32(52)53)38(16(13)8-18(19)39)3-2-12-4-14(30(48)49)37-15(5-12)31(50)51/h3-4,7-8,15,17,20,23-29,34-35,43-47,56H,2,5-6,9-11H2,1H3,(H5-,39,40,41,48,49,50,51,52,53,54,55)/p-4/fC36H38N2O23/h39H/q-4

InChI_3D 1S/C36H43N2O23/c1-36(56,9-21(40)41)10-22(42)57-11-20-23(43)25(45)29(61-34-27(47)24(44)26(46)28(60-34)33(54)55)35(59-20)58-19-7-13-6-17(32(52)53)38(16(13)8-18(19)39)3-2-12-4-14(30(48)49)37-15(5-12)31(50)51/h3-4,7-8,15,17,20,23-29,34-35,39,43-47,56H,2,5-6,9-11H2,1H3,(H,40,41)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/b38-3-/t15-,17-,20+,23+,24-,25-,26-,27+,28-,29+,34-,35+,36+/m0/s1

AuxInfo 1/2/N:31,32,10,7,18,17,1,2,33,34,35,8,3,9,19,4,20,6,5,28,15,16,25,23,24,22,26,21,27,11,12,13,14,29,30,36,37,38,52,43,48,49,56,54,55,53,57,39,44,40,45,41,46,42,47,58,60,59,51,50,61/E:(40,41)(48,49)(50,51)(52,53)(54,55)/F:m/E:m/CRV:38+1,40-1/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-O-O-OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;;s9;;;;;;s3;s8;s12s18;s13s17;s14;s21;s22;;s24;s23;s24;s25;s26;s27;;s8s10;s15;s16;s28;s31s33s34;d9s19;s4w10s20;s11;s12;s13;s14;s15;d11;d12;d13;d14;d15;d16;s21s29;s28s30;s6;s22;s23;s24;s25;s26;s36;s5s30;s16s35;s27s29;s1;s2;s7;s10;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s52;s53;s54;s55;s56;s57;s58;/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;-5.2404,-3.4931,0;5.9422,-6.8757,0;2.487,-4.8602,0;2.6938,-.3125,0;.687,3.5435,0;.0143,4.2905,0;3.2858,.5023,0;-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;3.7107,-6.7317,0;2.3337,3.0111,0;5.0784,-6.3718,0;3.3508,-5.3641,0;1.6277,-3.3564,0;4.2146,-5.8679,0;.3193,5.2482,0;2.6938,1.3169,0;2.5942,6.6066,0;-.9093,5.7557,0;5.5374,-.3596,0;-5.8904,-4.2531,0;5.9377,-7.8756,0;.9485,7.1467,0;-1.7164,4.2232,0;4.3785,-1.6468,0;-4.2573,-3.676,0;6.8104,-6.3795,0;1.6188,-5.3564,0;-4.5818,-2.387,0;-.5236,-1.6993,0;-.8675,1.5032,0;-7.7246,-.8905,0;-5.8578,.9101,0;-2.0826,-4.0854,0;-.2378,-5.1684,0;-3.3609,.1994,0;4.7184,-5.0042,0;-1.5143,-.8772,0;2.4915,-3.8602,0;-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;-6.0085,-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;3.2788,-6.4798,0;4.1426,-6.9837,0;3.4588,-7.1636,0;1.9621,2.6765,0;2.7052,3.3457,0;5.3303,-5.9399,0;4.8265,-6.8037,0;3.0989,-5.796,0;3.6027,-4.9322,0;1.3758,-3.7883,0;1.8796,-2.9245,0;-1.2998,1.252,0;-8.1594,-1.1373,0;-6.2897,1.162,0;-2.0834,-4.5854,0;-.672,-5.4164,0;-3.3587,.6994,0;5.2184,-5.0064,0;

Duplicates ChEBI5961_p0_t1;ChEBI5961_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5961_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5961_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5961_p0_t1.sdf

Formula	C₃₆H₃₈N₂O₂₃
MW	866.7
InChIKey	OVZGKFKYKMPBCV-LHQLMIEJNA-J
Entry_Date	2023-11-01
Net_Charge	-4
Number_Atoms	104
Number_Heavy_Atoms	61
Number_Rings	5
Number_Bonds	108
Rotat_Bonds	29
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	25
HB_Donor	12
HB_Acceptor	18
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	21
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-8.23
logP	-4.5284
PSA	416.05
MR	201.793
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-875.11889
PM7_Total_Energy_ev	-12098.30901
PM7_Electronic_Energy_ev	-135328.32709
PM7_Dipole_Debye	39.41803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.694
PM7_LUMO_Energy_ev	4.476
PM7_COSMO_Area_square_ang	722.92
PM7_COSMO_Volue_cubic_ang	924.9
PM7_Electron_Affinity_ev	-4.476
PM7_Ionization_Energy_ev	0.694
PM7_Energy_Gap_ev	5.17
PM7_Global_Hardness_ev	2.585
PM7_Global_Softness_ev	0.38684719535783363
PM7_Chemical_Potential_ev	1.891
PM7_Electronigativity_ev	-1.891
PM7_Back_Donation_Energy_ev	-0.64625
PM7_Electrophilicity_ev	0.6916597678916828
OPENEYE_Name	(2~{S})-4-[(2~{E})-2-[(2~{S})-2-carboxylato-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(3~{R})-4-carboxylato-3-hydroxy-3-methyl-butanoyl]oxymethyl]-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxylato-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-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)COC(=O)CC(C)(CC(=O)[O-])O)O)O)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)O)[N+](=CCC5=CC(=NC(C5)C(=O)[O-])C(=O)[O-])C(C2)C(=O)[O-]
Canonical_SMILES	O=C(C[C@@](CC(=O)O)(O)C)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](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C36H42N2O23/c1-36(56,9-21(40)41)10-22(42)57-11-20-23(43)25(45)29(61-34-27(47)24(44)26(46)28(60-34)33(54)55)35(59-20)58-19-7-13-6-17(32(52)53)38(16(13)8-18(19)39)3-2-12-4-14(30(48)49)37-15(5-12)31(50)51/h3-4,7-8,15,17,20,23-29,34-35,43-47,56H,2,5-6,9-11H2,1H3,(H5-,39,40,41,48,49,50,51,52,53,54,55)/p-4/fC36H38N2O23/h39H/q-4
InChI_3D	1S/C36H43N2O23/c1-36(56,9-21(40)41)10-22(42)57-11-20-23(43)25(45)29(61-34-27(47)24(44)26(46)28(60-34)33(54)55)35(59-20)58-19-7-13-6-17(32(52)53)38(16(13)8-18(19)39)3-2-12-4-14(30(48)49)37-15(5-12)31(50)51/h3-4,7-8,15,17,20,23-29,34-35,39,43-47,56H,2,5-6,9-11H2,1H3,(H,40,41)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/b38-3-/t15-,17-,20+,23+,24-,25-,26-,27+,28-,29+,34-,35+,36+/m0/s1
AuxInfo	1/2/N:31,32,10,7,18,17,1,2,33,34,35,8,3,9,19,4,20,6,5,28,15,16,25,23,24,22,26,21,27,11,12,13,14,29,30,36,37,38,52,43,48,49,56,54,55,53,57,39,44,40,45,41,46,42,47,58,60,59,51,50,61/E:(40,41)(48,49)(50,51)(52,53)(54,55)/F:m/E:m/CRV:38+1,40-1/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-O-O-OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;;s9;;;;;;s3;s8;s12s18;s13s17;s14;s21;s22;;s24;s23;s24;s25;s26;s27;;s8s10;s15;s16;s28;s31s33s34;d9s19;s4w10s20;s11;s12;s13;s14;s15;d11;d12;d13;d14;d15;d16;s21s29;s28s30;s6;s22;s23;s24;s25;s26;s36;s5s30;s16s35;s27s29;s1;s2;s7;s10;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s52;s53;s54;s55;s56;s57;s58;/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;-5.2404,-3.4931,0;5.9422,-6.8757,0;2.487,-4.8602,0;2.6938,-.3125,0;.687,3.5435,0;.0143,4.2905,0;3.2858,.5023,0;-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;3.7107,-6.7317,0;2.3337,3.0111,0;5.0784,-6.3718,0;3.3508,-5.3641,0;1.6277,-3.3564,0;4.2146,-5.8679,0;.3193,5.2482,0;2.6938,1.3169,0;2.5942,6.6066,0;-.9093,5.7557,0;5.5374,-.3596,0;-5.8904,-4.2531,0;5.9377,-7.8756,0;.9485,7.1467,0;-1.7164,4.2232,0;4.3785,-1.6468,0;-4.2573,-3.676,0;6.8104,-6.3795,0;1.6188,-5.3564,0;-4.5818,-2.387,0;-.5236,-1.6993,0;-.8675,1.5032,0;-7.7246,-.8905,0;-5.8578,.9101,0;-2.0826,-4.0854,0;-.2378,-5.1684,0;-3.3609,.1994,0;4.7184,-5.0042,0;-1.5143,-.8772,0;2.4915,-3.8602,0;-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;-6.0085,-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;3.2788,-6.4798,0;4.1426,-6.9837,0;3.4588,-7.1636,0;1.9621,2.6765,0;2.7052,3.3457,0;5.3303,-5.9399,0;4.8265,-6.8037,0;3.0989,-5.796,0;3.6027,-4.9322,0;1.3758,-3.7883,0;1.8796,-2.9245,0;-1.2998,1.252,0;-8.1594,-1.1373,0;-6.2897,1.162,0;-2.0834,-4.5854,0;-.672,-5.4164,0;-3.3587,.6994,0;5.2184,-5.0064,0;
Duplicates	ChEBI5961_p0_t1;ChEBI5961_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5961_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5961_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5961_p0_t1.sdf