CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33026_m1_p7 (10469)

Formula C₃₉H₃₁N₅O₁₀

MW 729.7

InChIKey YSUMREQLPRTMLX-RKELEFEZNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 89

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 95

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 15

HB_Donor 6

HB_Acceptor 11

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -6.78

logP 0.9703

PSA 215.21

MR 191.372

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.51606

PM7_Total_Energy_ev -9090.58714

PM7_Electronic_Energy_ev -99590.7645

PM7_Dipole_Debye 7.20122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.212

PM7_LUMO_Energy_ev 1.939

PM7_COSMO_Area_square_ang 657.09

PM7_COSMO_Volue_cubic_ang 835.51

PM7_Electron_Affinity_ev -1.939

PM7_Ionization_Energy_ev 5.212

PM7_Energy_Gap_ev 7.151

PM7_Global_Hardness_ev 3.5755

PM7_Global_Softness_ev 0.27968116347364

PM7_Chemical_Potential_ev -1.6365

PM7_Electronigativity_ev 1.6365

PM7_Back_Donation_Energy_ev -0.893875

PM7_Electrophilicity_ev 0.3745115718081387

OPENEYE_Name 2-[[6-[6-[6-[[bis(carboxylatomethyl)ammonio]methyl]-2-pyridyl]-4-(15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-2-pyridyl]-2-pyridyl]methyl-(carboxylatomethyl)ammonio]acetate

SMILES c1ccc2c(c1)C3c4ccccc4C2(OO3)c5cc(nc(c5)c6cccc(n6)C[NH+](CC(=O)[O-])CC(=O)[O-])c7cccc(n7)C[NH+](CC(=O)[O-])CC(=O)[O-]

Canonical_SMILES OC(=O)C[NH+](Cc1cccc(n1)c1cc(cc(n1)c1cccc(n1)C[NH+](CC(=O)O)CC(=O)O)[C@]12OO[C@H](c3c1cccc3)c1c2cccc1)CC(=O)O

InChI 1/C39H33N5O10/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-2/fC39H31N5O10/h43-44H/q-2

InChI_3D 1S/C39H33N5O10/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p+2/t38-,39+

AuxInfo 1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,15,16,34,35,36,37,38,39,21,26,27,17,18,19,20,22,23,24,25,28,29,30,31,32,33,41,42,40,43,44,45,49,46,50,47,51,48,52,53,54/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35,36,37)(40,41)(43,44)(45,46,47,48,49,50,51,52)/gE:(1,2,3,4)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-O-O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;d6;s5;s6;;;d7;d8;d9s17;d10s18;d15s16;s11;s12;s15s22;d16s23;d13;d14;;;;;s17s18;s19s20s21;s26;s27;s28;s29;s30;s31;d24s25;d22s26;d23s27;s34s36s37;s35s38s39;s28;s29;s30;s31;d28;d29;d30;d31;s32;s33s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s43;s44;/rC:-4.3195,-2.7197,0;-7.9978,3.5456,0;-3.1085,-2.011,0;-6.7899,4.2592,0;;-1.7615,6.0052,0;-5.5424,-2.0265,0;-7.9798,2.1435,0;-3.1204,-.609,0;-5.5638,3.5711,0;-.8675,.4975,0;-1.7527,5.0052,0;.8675,.4975,0;-2.629,6.5026,0;-2.6025,1.4924,0;-3.4789,2.9898,0;-5.5442,-.6272,0;-6.7645,1.458,0;-4.3331,.0816,0;-5.5565,2.1719,0;-3.4701,1.9898,0;-.8675,1.5027,0;-2.6202,4.4975,0;-1.735,2.0001,0;-2.6113,3.4976,0;.8675,1.5027,0;-3.4966,5.9949,0;2.2582,4.6057,0;4.248,1.1357,0;-6.5965,6.6198,0;-4.2367,8.7248,0;-6.7552,.0673,0;-4.3332,1.4847,0;2.3856,2.3732,0;-4.364,6.4924,0;2.7557,3.7382,0;3.7506,2.0032,0;-5.729,6.1223,0;-4.7341,7.8573,0;-1.735,3.0053,0;0,2.0104,0;-3.4966,4.9898,0;3.2531,2.8707,0;-5.2315,6.9898,0;1.2582,4.6086,0;5.248,1.1327,0;-7.461,6.1172,0;-4.7392,9.5893,0;2.7608,5.4702,0;3.7454,.2711,0;-6.5994,7.6197,0;-3.2367,8.7278,0;-6.5663,1.0492,0;-5.3695,1.7823,0;-4.3161,-3.2197,0;-8.4337,3.7906,0;-2.6737,-2.2578,0;-6.7954,4.7592,0;0,-.5,0;-1.3299,6.2578,0;-5.9743,-2.2785,0;-8.4099,1.8886,0;-2.6892,-.3559,0;-5.133,3.8249,0;-1.3001,.2469,0;-1.3178,4.7584,0;1.3001,.2469,0;-2.6312,7.0026,0;-2.6003,.9924,0;-3.9137,3.2366,0;-7.187,-.1848,0;2.1369,2.807,0;2.6343,1.9395,0;-4.6128,6.0586,0;-4.1153,6.9261,0;3.1894,3.9869,0;2.3219,3.4894,0;3.3168,1.7544,0;4.1843,2.2519,0;-5.2952,5.8736,0;-5.9777,5.6886,0;-4.3004,7.6086,0;-5.1679,8.106,0;3.6869,3.1194,0;-5.6653,7.2385,0;

Duplicates ChEBI33026_m1_p7;ChEBI37593_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33026_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33026_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33026_m1_p7.sdf

Formula	C₃₉H₃₁N₅O₁₀
MW	729.7
InChIKey	YSUMREQLPRTMLX-RKELEFEZNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	89
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	95
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	15
HB_Donor	6
HB_Acceptor	11
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-6.78
logP	0.9703
PSA	215.21
MR	191.372
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.51606
PM7_Total_Energy_ev	-9090.58714
PM7_Electronic_Energy_ev	-99590.7645
PM7_Dipole_Debye	7.20122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.212
PM7_LUMO_Energy_ev	1.939
PM7_COSMO_Area_square_ang	657.09
PM7_COSMO_Volue_cubic_ang	835.51
PM7_Electron_Affinity_ev	-1.939
PM7_Ionization_Energy_ev	5.212
PM7_Energy_Gap_ev	7.151
PM7_Global_Hardness_ev	3.5755
PM7_Global_Softness_ev	0.27968116347364
PM7_Chemical_Potential_ev	-1.6365
PM7_Electronigativity_ev	1.6365
PM7_Back_Donation_Energy_ev	-0.893875
PM7_Electrophilicity_ev	0.3745115718081387
OPENEYE_Name	2-[[6-[6-[6-[[bis(carboxylatomethyl)ammonio]methyl]-2-pyridyl]-4-(15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-2-pyridyl]-2-pyridyl]methyl-(carboxylatomethyl)ammonio]acetate
SMILES	c1ccc2c(c1)C3c4ccccc4C2(OO3)c5cc(nc(c5)c6cccc(n6)C[NH+](CC(=O)[O-])CC(=O)[O-])c7cccc(n7)C[NH+](CC(=O)[O-])CC(=O)[O-]
Canonical_SMILES	OC(=O)C[NH+](Cc1cccc(n1)c1cc(cc(n1)c1cccc(n1)C[NH+](CC(=O)O)CC(=O)O)[C@]12OO[C@H](c3c1cccc3)c1c2cccc1)CC(=O)O
InChI	1/C39H33N5O10/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-2/fC39H31N5O10/h43-44H/q-2
InChI_3D	1S/C39H33N5O10/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p+2/t38-,39+
AuxInfo	1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,15,16,34,35,36,37,38,39,21,26,27,17,18,19,20,22,23,24,25,28,29,30,31,32,33,41,42,40,43,44,45,49,46,50,47,51,48,52,53,54/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35,36,37)(40,41)(43,44)(45,46,47,48,49,50,51,52)/gE:(1,2,3,4)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-O-O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;d6;s5;s6;;;d7;d8;d9s17;d10s18;d15s16;s11;s12;s15s22;d16s23;d13;d14;;;;;s17s18;s19s20s21;s26;s27;s28;s29;s30;s31;d24s25;d22s26;d23s27;s34s36s37;s35s38s39;s28;s29;s30;s31;d28;d29;d30;d31;s32;s33s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s43;s44;/rC:-4.3195,-2.7197,0;-7.9978,3.5456,0;-3.1085,-2.011,0;-6.7899,4.2592,0;;-1.7615,6.0052,0;-5.5424,-2.0265,0;-7.9798,2.1435,0;-3.1204,-.609,0;-5.5638,3.5711,0;-.8675,.4975,0;-1.7527,5.0052,0;.8675,.4975,0;-2.629,6.5026,0;-2.6025,1.4924,0;-3.4789,2.9898,0;-5.5442,-.6272,0;-6.7645,1.458,0;-4.3331,.0816,0;-5.5565,2.1719,0;-3.4701,1.9898,0;-.8675,1.5027,0;-2.6202,4.4975,0;-1.735,2.0001,0;-2.6113,3.4976,0;.8675,1.5027,0;-3.4966,5.9949,0;2.2582,4.6057,0;4.248,1.1357,0;-6.5965,6.6198,0;-4.2367,8.7248,0;-6.7552,.0673,0;-4.3332,1.4847,0;2.3856,2.3732,0;-4.364,6.4924,0;2.7557,3.7382,0;3.7506,2.0032,0;-5.729,6.1223,0;-4.7341,7.8573,0;-1.735,3.0053,0;0,2.0104,0;-3.4966,4.9898,0;3.2531,2.8707,0;-5.2315,6.9898,0;1.2582,4.6086,0;5.248,1.1327,0;-7.461,6.1172,0;-4.7392,9.5893,0;2.7608,5.4702,0;3.7454,.2711,0;-6.5994,7.6197,0;-3.2367,8.7278,0;-6.5663,1.0492,0;-5.3695,1.7823,0;-4.3161,-3.2197,0;-8.4337,3.7906,0;-2.6737,-2.2578,0;-6.7954,4.7592,0;0,-.5,0;-1.3299,6.2578,0;-5.9743,-2.2785,0;-8.4099,1.8886,0;-2.6892,-.3559,0;-5.133,3.8249,0;-1.3001,.2469,0;-1.3178,4.7584,0;1.3001,.2469,0;-2.6312,7.0026,0;-2.6003,.9924,0;-3.9137,3.2366,0;-7.187,-.1848,0;2.1369,2.807,0;2.6343,1.9395,0;-4.6128,6.0586,0;-4.1153,6.9261,0;3.1894,3.9869,0;2.3219,3.4894,0;3.3168,1.7544,0;4.1843,2.2519,0;-5.2952,5.8736,0;-5.9777,5.6886,0;-4.3004,7.6086,0;-5.1679,8.106,0;3.6869,3.1194,0;-5.6653,7.2385,0;
Duplicates	ChEBI33026_m1_p7;ChEBI37593_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33026_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33026_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33026_m1_p7.sdf