CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6368_p0_t1 (2771)

Formula C₃₄H₃₂N₂O₁₆

MW 724.63

InChIKey ABLYPAYEBGULCD-BCHDVVMHNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 87

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 18

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -5.11

logP -0.6331

PSA 291.76

MR 184.727

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -564.36859

PM7_Total_Energy_ev -9704.24566

PM7_Electronic_Energy_ev -107806.23475

PM7_Dipole_Debye 39.28197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.116

PM7_LUMO_Energy_ev 1.995

PM7_COSMO_Area_square_ang 572.1

PM7_COSMO_Volue_cubic_ang 839.61

PM7_Electron_Affinity_ev -1.995

PM7_Ionization_Energy_ev 3.116

PM7_Energy_Gap_ev 5.111

PM7_Global_Hardness_ev 2.5555

PM7_Global_Softness_ev 0.3913128546272745

PM7_Chemical_Potential_ev -0.5605

PM7_Electronigativity_ev 0.5605

PM7_Back_Donation_Energy_ev -0.638875

PM7_Electrophilicity_ev 0.06146747211895911

OPENEYE_Name (2~{S})-4-[(2~{E})-2-[(2~{S})-2-carboxylato-6-hydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-indolin-1-ium-1-ylidene]ethyl]-2,3-dihydropyridine-2,6-dicarboxylate

SMILES c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)Oc3cc4c(cc3O)[N+](=CCC5=CC(=NC(C5)C(=O)[O-])C(=O)[O-])C(C4)C(=O)[O-])O)O)O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@H](/[N](=CCC5=CC(=N[C@@H](C5)C(=O)O)C(=O)O)/c4cc3O)C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O

InChI 1/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-5,7-8,10,12-13,19,21,26,28-30,34,40-42H,6,9,11,14H2,1H3,(H4-,37,38,39,43,44,45,46,47,48)/p-2/fC34H32N2O16/h37-38H/q-2

InChI_3D 1S/C34H35N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-5,7-8,10,12-13,19,21,26,28-30,34,37-38,40-42H,6,9,11,14H2,1H3,(H,43,44)(H,45,46)(H,47,48)/b5-3+,36-7-/t19-,21-,26+,28+,29-,30+,34+/m0/s1

AuxInfo 1/2/N:32,1,16,2,17,33,18,13,24,3,23,4,5,34,6,14,7,15,25,8,26,9,12,10,11,30,20,28,27,29,19,21,22,31,35,36,45,46,41,48,47,49,37,40,38,42,39,43,51,52,50,44/E:(43,44)(45,46)(47,48)/F:m/E:m/CRV:36+1,47-1/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;;d13;s13;s6;w16;;s15;s17;;;s7;s14;s21s24;s22s23;;s27;s27;s28;s29;;s14s18;s30;d15s25;s8w18s26;s19;s21;s22;d19;d20;d21;d22;s30s31;s9;s12;s27;s28;s29;s11s31;s10s32;s20s34;s1;s2;s3;s4;s5;s13;s16;s17;s18;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s34;s34;s45;s46;s47;s48;s49;/rC:-7.4428,-6.0161,0;-8.3073,-6.5187,0;-6.5665,-7.5137,0;.868,-.4978,0;.868,1.5138,0;-6.5724,-6.5085,0;1.736,-.0012,0;1.736,1.0058,0;-8.3014,-7.5239,0;-7.4309,-8.0265,0;;0,1.0058,0;1.9763,4.7044,0;1.6645,3.7542,0;1.3037,5.4514,0;-5.71,-6.0022,0;-5.7174,-5.0022,0;3.0028,2.268,0;1.6155,6.4016,0;-4.8551,-4.4958,0;-.8705,4.7564,0;4.5863,-.6686,0;2.6938,-.3125,0;.687,3.5435,0;.0143,4.2905,0;3.2858,.5023,0;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;-8.2837,-10.2816,0;2.3337,3.0111,0;-4.0001,-2.9895,0;.3193,5.2482,0;2.6938,1.3169,0;2.5942,6.6066,0;-.9093,5.7557,0;5.5374,-.3596,0;.9485,7.1467,0;-3.9854,-4.9895,0;-1.7164,4.2232,0;4.3785,-1.6468,0;-1.8536,-1.3262,0;-9.166,-8.0265,0;-.8675,1.5032,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.3488,-1.9401,0;-.8653,-.5013,0;-7.4206,-9.7765,0;-4.8624,-3.4959,0;-7.4457,-5.5162,0;-8.7415,-6.2707,0;-6.1312,-7.7599,0;.8677,-.9978,0;.868,2.0138,0;2.4655,4.8077,0;-5.2752,-6.249,0;-6.1522,-4.7554,0;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;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.1923,-2.8259,0;-2.816,-1.7234,0;-.3718,-1.4127,0;-8.5362,-9.85,0;-8.0311,-10.7131,0;-8.7152,-10.5341,0;1.9621,2.6765,0;2.7052,3.3457,0;-3.7469,-3.4207,0;-4.2533,-2.5584,0;-9.5997,-7.7778,0;-1.2998,1.252,0;.3657,-4.5799,0;-1.6945,-5.0429,0;.7829,-2.1882,0;

Duplicates ChEBI6368_p0_t1;ChEBI6368_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6368_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6368_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6368_p0_t1.sdf

Formula	C₃₄H₃₂N₂O₁₆
MW	724.63
InChIKey	ABLYPAYEBGULCD-BCHDVVMHNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	87
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	18
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-5.11
logP	-0.6331
PSA	291.76
MR	184.727
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-564.36859
PM7_Total_Energy_ev	-9704.24566
PM7_Electronic_Energy_ev	-107806.23475
PM7_Dipole_Debye	39.28197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.116
PM7_LUMO_Energy_ev	1.995
PM7_COSMO_Area_square_ang	572.1
PM7_COSMO_Volue_cubic_ang	839.61
PM7_Electron_Affinity_ev	-1.995
PM7_Ionization_Energy_ev	3.116
PM7_Energy_Gap_ev	5.111
PM7_Global_Hardness_ev	2.5555
PM7_Global_Softness_ev	0.3913128546272745
PM7_Chemical_Potential_ev	-0.5605
PM7_Electronigativity_ev	0.5605
PM7_Back_Donation_Energy_ev	-0.638875
PM7_Electrophilicity_ev	0.06146747211895911
OPENEYE_Name	(2~{S})-4-[(2~{E})-2-[(2~{S})-2-carboxylato-6-hydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-indolin-1-ium-1-ylidene]ethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)Oc3cc4c(cc3O)[N+](=CCC5=CC(=NC(C5)C(=O)[O-])C(=O)[O-])C(C4)C(=O)[O-])O)O)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@H](/[N](=CCC5=CC(=N[C@@H](C5)C(=O)O)C(=O)O)/c4cc3O)C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O
InChI	1/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-5,7-8,10,12-13,19,21,26,28-30,34,40-42H,6,9,11,14H2,1H3,(H4-,37,38,39,43,44,45,46,47,48)/p-2/fC34H32N2O16/h37-38H/q-2
InChI_3D	1S/C34H35N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-5,7-8,10,12-13,19,21,26,28-30,34,37-38,40-42H,6,9,11,14H2,1H3,(H,43,44)(H,45,46)(H,47,48)/b5-3+,36-7-/t19-,21-,26+,28+,29-,30+,34+/m0/s1
AuxInfo	1/2/N:32,1,16,2,17,33,18,13,24,3,23,4,5,34,6,14,7,15,25,8,26,9,12,10,11,30,20,28,27,29,19,21,22,31,35,36,45,46,41,48,47,49,37,40,38,42,39,43,51,52,50,44/E:(43,44)(45,46)(47,48)/F:m/E:m/CRV:36+1,47-1/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;;d13;s13;s6;w16;;s15;s17;;;s7;s14;s21s24;s22s23;;s27;s27;s28;s29;;s14s18;s30;d15s25;s8w18s26;s19;s21;s22;d19;d20;d21;d22;s30s31;s9;s12;s27;s28;s29;s11s31;s10s32;s20s34;s1;s2;s3;s4;s5;s13;s16;s17;s18;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s34;s34;s45;s46;s47;s48;s49;/rC:-7.4428,-6.0161,0;-8.3073,-6.5187,0;-6.5665,-7.5137,0;.868,-.4978,0;.868,1.5138,0;-6.5724,-6.5085,0;1.736,-.0012,0;1.736,1.0058,0;-8.3014,-7.5239,0;-7.4309,-8.0265,0;;0,1.0058,0;1.9763,4.7044,0;1.6645,3.7542,0;1.3037,5.4514,0;-5.71,-6.0022,0;-5.7174,-5.0022,0;3.0028,2.268,0;1.6155,6.4016,0;-4.8551,-4.4958,0;-.8705,4.7564,0;4.5863,-.6686,0;2.6938,-.3125,0;.687,3.5435,0;.0143,4.2905,0;3.2858,.5023,0;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;-8.2837,-10.2816,0;2.3337,3.0111,0;-4.0001,-2.9895,0;.3193,5.2482,0;2.6938,1.3169,0;2.5942,6.6066,0;-.9093,5.7557,0;5.5374,-.3596,0;.9485,7.1467,0;-3.9854,-4.9895,0;-1.7164,4.2232,0;4.3785,-1.6468,0;-1.8536,-1.3262,0;-9.166,-8.0265,0;-.8675,1.5032,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.3488,-1.9401,0;-.8653,-.5013,0;-7.4206,-9.7765,0;-4.8624,-3.4959,0;-7.4457,-5.5162,0;-8.7415,-6.2707,0;-6.1312,-7.7599,0;.8677,-.9978,0;.868,2.0138,0;2.4655,4.8077,0;-5.2752,-6.249,0;-6.1522,-4.7554,0;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;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.1923,-2.8259,0;-2.816,-1.7234,0;-.3718,-1.4127,0;-8.5362,-9.85,0;-8.0311,-10.7131,0;-8.7152,-10.5341,0;1.9621,2.6765,0;2.7052,3.3457,0;-3.7469,-3.4207,0;-4.2533,-2.5584,0;-9.5997,-7.7778,0;-1.2998,1.252,0;.3657,-4.5799,0;-1.6945,-5.0429,0;.7829,-2.1882,0;
Duplicates	ChEBI6368_p0_t1;ChEBI6368_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6368_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6368_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6368_p0_t1.sdf