CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5961_p0_t0 (2588)

Formula C₃₆H₄₂N₂O₂₃

MW 870.73

InChIKey GTTSBGCXUNBAOH-XMSKZEQDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 61

Number_Rings 5

Number_Bonds 108

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 25

HB_Donor 13

HB_Acceptor 18

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -12.08

logP -3.9928

PSA 415.72

MR 201.025

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -879.92847

PM7_Total_Energy_ev -12151.82468

PM7_Electronic_Energy_ev -143993.44028

PM7_Dipole_Debye 9.95095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -2.449

PM7_COSMO_Area_square_ang 700.27

PM7_COSMO_Volue_cubic_ang 954.29

PM7_Electron_Affinity_ev 2.449

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 6.733

PM7_Global_Hardness_ev 3.3665

PM7_Global_Softness_ev 0.2970444081390168

PM7_Chemical_Potential_ev -5.8155

PM7_Electronigativity_ev 5.8155

PM7_Back_Donation_Energy_ev -0.841625

PM7_Electrophilicity_ev 5.023026919649488

OPENEYE_Name (1~{E},2~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(3~{R})-4-carboxy-3-hydroxy-3-methyl-butanoyl]oxymethyl]-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-1-[(2~{E})-2-[(2~{S})-2,6-dicarboxy-2,3-dihydro-1~{H}-pyridin-4-ylidene]ethylidene]-6-hydroxy-indolin-1-ium-2-carboxylate

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+](=CC=C5C=C(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](=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](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/h2-4,7-8,15,17,20,23-29,34-35,43-47,56H,5-6,9-11H2,1H3,(H6,39,40,41,48,49,50,51,52,53,54,55)/f/h37,39-40,48,50,54H

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/h2-4,7-8,15,17,20,23-29,34-35,37,39,43-47,56H,5-6,9-11H2,1H3,(H,40,41)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/b12-2-,38-3-/t15-,17-,20+,23+,24-,25-,26-,27+,28-,29+,34-,35+,36+/m0/s1

AuxInfo 1/6/N:32,10,11,7,19,18,1,2,33,34,35,9,3,8,21,4,20,6,5,29,16,17,26,24,25,23,27,22,28,12,14,13,15,30,31,36,37,38,48,44,52,45,56,54,55,53,57,40,49,42,50,39,41,43,51,58,60,59,47,46,61/E:(40,41)(48,49)(50,51)(52,53)(54,55)/F:32,10,11,7,19,18,1,2,33,34,35,9,3,8,21,4,20,6,5,29,16,17,26,24,25,23,27,22,28,12,14,13,15,30,31,36,37,38,48,52,44,45,56,54,55,53,57,49,40,50,42,39,41,51,43,58,60,59,47,46,61/E:(52,53)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;w9;s10;s8;;;;;;s3;s9;s13s18;s14s19;s15;s22;s23;;s25;s24;s25;s26;s27;s28;;s16;s17;s29;s32s33s34;s8s21;s4w11s20;s13;d12;d13;d14;d15;d16;d17;s22s30;s29s31;s6;s12;s14;s15;s16;s23;s24;s25;s26;s27;s36;s5s31;s17s35;s28s30;s1;s2;s7;s10;s11;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s37;s48;s49;s50;s51;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;1.9714,4.7034,0;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;5.9422,-6.8757,0;2.487,-4.8602,0;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;3.7107,-6.7317,0;5.0784,-6.3718,0;3.3508,-5.3641,0;1.6277,-3.3564,0;4.2146,-5.8679,0;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;6.8104,-6.3795,0;1.6188,-5.3564,0;-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;5.9377,-7.8756,0;-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;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;3.2788,-6.4798,0;4.1426,-6.9837,0;3.4588,-7.1636,0;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;3.4184,6.3497,0;-1.2998,1.252,0;.2974,6.5603,0;4.9533,7.8195,0;-5.7238,-4.7245,0;6.3696,-8.1276,0;-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_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5961_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5961_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5961_p0_t0.sdf

Formula	C₃₆H₄₂N₂O₂₃
MW	870.73
InChIKey	GTTSBGCXUNBAOH-XMSKZEQDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	61
Number_Rings	5
Number_Bonds	108
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	25
HB_Donor	13
HB_Acceptor	18
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-12.08
logP	-3.9928
PSA	415.72
MR	201.025
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-879.92847
PM7_Total_Energy_ev	-12151.82468
PM7_Electronic_Energy_ev	-143993.44028
PM7_Dipole_Debye	9.95095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-2.449
PM7_COSMO_Area_square_ang	700.27
PM7_COSMO_Volue_cubic_ang	954.29
PM7_Electron_Affinity_ev	2.449
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	6.733
PM7_Global_Hardness_ev	3.3665
PM7_Global_Softness_ev	0.2970444081390168
PM7_Chemical_Potential_ev	-5.8155
PM7_Electronigativity_ev	5.8155
PM7_Back_Donation_Energy_ev	-0.841625
PM7_Electrophilicity_ev	5.023026919649488
OPENEYE_Name	(1~{E},2~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(3~{R})-4-carboxy-3-hydroxy-3-methyl-butanoyl]oxymethyl]-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-1-[(2~{E})-2-[(2~{S})-2,6-dicarboxy-2,3-dihydro-1~{H}-pyridin-4-ylidene]ethylidene]-6-hydroxy-indolin-1-ium-2-carboxylate
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+](=CC=C5C=C(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](=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](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/h2-4,7-8,15,17,20,23-29,34-35,43-47,56H,5-6,9-11H2,1H3,(H6,39,40,41,48,49,50,51,52,53,54,55)/f/h37,39-40,48,50,54H
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/h2-4,7-8,15,17,20,23-29,34-35,37,39,43-47,56H,5-6,9-11H2,1H3,(H,40,41)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/b12-2-,38-3-/t15-,17-,20+,23+,24-,25-,26-,27+,28-,29+,34-,35+,36+/m0/s1
AuxInfo	1/6/N:32,10,11,7,19,18,1,2,33,34,35,9,3,8,21,4,20,6,5,29,16,17,26,24,25,23,27,22,28,12,14,13,15,30,31,36,37,38,48,44,52,45,56,54,55,53,57,40,49,42,50,39,41,43,51,58,60,59,47,46,61/E:(40,41)(48,49)(50,51)(52,53)(54,55)/F:32,10,11,7,19,18,1,2,33,34,35,9,3,8,21,4,20,6,5,29,16,17,26,24,25,23,27,22,28,12,14,13,15,30,31,36,37,38,48,52,44,45,56,54,55,53,57,49,40,50,42,39,41,51,43,58,60,59,47,46,61/E:(52,53)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;w9;s10;s8;;;;;;s3;s9;s13s18;s14s19;s15;s22;s23;;s25;s24;s25;s26;s27;s28;;s16;s17;s29;s32s33s34;s8s21;s4w11s20;s13;d12;d13;d14;d15;d16;d17;s22s30;s29s31;s6;s12;s14;s15;s16;s23;s24;s25;s26;s27;s36;s5s31;s17s35;s28s30;s1;s2;s7;s10;s11;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s37;s48;s49;s50;s51;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;1.9714,4.7034,0;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;5.9422,-6.8757,0;2.487,-4.8602,0;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;3.7107,-6.7317,0;5.0784,-6.3718,0;3.3508,-5.3641,0;1.6277,-3.3564,0;4.2146,-5.8679,0;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;6.8104,-6.3795,0;1.6188,-5.3564,0;-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;5.9377,-7.8756,0;-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;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;3.2788,-6.4798,0;4.1426,-6.9837,0;3.4588,-7.1636,0;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;3.4184,6.3497,0;-1.2998,1.252,0;.2974,6.5603,0;4.9533,7.8195,0;-5.7238,-4.7245,0;6.3696,-8.1276,0;-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_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5961_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5961_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5961_p0_t0.sdf