CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33026_m1_p0 (10468)

Formula C₃₉H₂₉N₅O₁₀

MW 727.69

InChIKey YSUMREQLPRTMLX-UJAUPVKDNA-J

Entry_Date 2023-11-01

Net_Charge -4

Number_Atoms 87

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 93

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 15

HB_Donor 4

HB_Acceptor 11

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -6.78

logP 3.8045

PSA 212.81

MR 188.856

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.48229

PM7_Total_Energy_ev -9058.43977

PM7_Electronic_Energy_ev -95124.26776

PM7_Dipole_Debye 13.44649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.062

PM7_LUMO_Energy_ev 5.536

PM7_COSMO_Area_square_ang 689.21

PM7_COSMO_Volue_cubic_ang 821.32

PM7_Electron_Affinity_ev -5.536

PM7_Ionization_Energy_ev 0.062

PM7_Energy_Gap_ev 5.598

PM7_Global_Hardness_ev 2.799

PM7_Global_Softness_ev 0.35727045373347627

PM7_Chemical_Potential_ev 2.737

PM7_Electronigativity_ev -2.737

PM7_Back_Donation_Energy_ev -0.69975

PM7_Electrophilicity_ev 1.3381866738120758

OPENEYE_Name 2-[[6-[6-[6-[[bis(carboxylatomethyl)amino]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)amino]acetate

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

Canonical_SMILES OC(=O)CN(Cc1cccc(n1)c1cc(cc(n1)c1cccc(n1)CN(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-4/fC39H29N5O10/q-4

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)/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:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-O-O-O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.9701,-2.3467,0;-8.6485,3.9187,0;-3.7591,-1.6379,0;-7.4405,4.6323,0;;-4.1628,7.1128,0;-6.193,-1.6534,0;-8.6304,2.5166,0;-3.771,-.236,0;-6.2144,3.9442,0;-.8675,.4975,0;-4.1539,6.1129,0;.8675,.4975,0;-3.3042,7.6255,0;-3.2532,1.8655,0;-4.1295,3.3629,0;-6.1948,-.2541,0;-7.4151,1.8311,0;-4.9837,.4547,0;-6.2071,2.545,0;-4.1207,2.3629,0;-.8675,1.5027,0;-3.2775,5.6206,0;-2.3856,2.3732,0;-3.262,3.8706,0;.8675,1.5027,0;-2.4278,7.1333,0;2.6084,4.4976,0;4.3316,1.4925,0;1.036,7.1844,0;-.7402,10.1585,0;-7.4058,.4403,0;-4.9838,1.8578,0;1.735,2.0001,0;-1.5692,7.646,0;2.6054,3.4976,0;3.467,1.995,0;.1627,7.6715,0;-.7254,9.1586,0;-2.3856,3.3784,0;0,2.0104,0;-2.41,6.1283,0;2.6025,2.4976,0;-.7106,8.1587,0;1.7438,5.0001,0;5.1991,1.9899,0;1.0507,6.1845,0;.1184,10.6712,0;3.4759,4.995,0;4.3286,.4925,0;1.8945,7.6971,0;-1.6135,10.6456,0;-7.2169,1.4223,0;-6.0201,2.1554,0;-4.9667,-2.8466,0;-9.0843,4.1637,0;-3.3243,-1.8848,0;-7.446,5.1322,0;0,-.5,0;-4.5987,7.3577,0;-6.6249,-1.9054,0;-9.0605,2.2617,0;-3.3398,.0172,0;-5.7836,4.198,0;-1.3001,.2469,0;-4.5843,5.8584,0;1.3001,.2469,0;-3.3108,8.1255,0;-3.2509,1.3655,0;-4.5644,3.6097,0;-7.8376,.1883,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.3128,7.2167,0;-1.8256,8.0753,0;3.1054,3.4961,0;2.1054,3.4991,0;3.2158,1.5628,0;3.7183,2.4273,0;.4062,8.1082,0;-.0809,7.2349,0;-1.2253,9.1512,0;-.2255,9.166,0;

Duplicates ChEBI33026_m1_p0;ChEBI37593_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33026_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33026_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33026_m1_p0.sdf

Formula	C₃₉H₂₉N₅O₁₀
MW	727.69
InChIKey	YSUMREQLPRTMLX-UJAUPVKDNA-J
Entry_Date	2023-11-01
Net_Charge	-4
Number_Atoms	87
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	93
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	15
HB_Donor	4
HB_Acceptor	11
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-6.78
logP	3.8045
PSA	212.81
MR	188.856
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.48229
PM7_Total_Energy_ev	-9058.43977
PM7_Electronic_Energy_ev	-95124.26776
PM7_Dipole_Debye	13.44649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.062
PM7_LUMO_Energy_ev	5.536
PM7_COSMO_Area_square_ang	689.21
PM7_COSMO_Volue_cubic_ang	821.32
PM7_Electron_Affinity_ev	-5.536
PM7_Ionization_Energy_ev	0.062
PM7_Energy_Gap_ev	5.598
PM7_Global_Hardness_ev	2.799
PM7_Global_Softness_ev	0.35727045373347627
PM7_Chemical_Potential_ev	2.737
PM7_Electronigativity_ev	-2.737
PM7_Back_Donation_Energy_ev	-0.69975
PM7_Electrophilicity_ev	1.3381866738120758
OPENEYE_Name	2-[[6-[6-[6-[[bis(carboxylatomethyl)amino]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)amino]acetate
SMILES	c1ccc2c(c1)C3c4ccccc4C2(OO3)c5cc(nc(c5)c6cccc(n6)CN(CC(=O)[O-])CC(=O)[O-])c7cccc(n7)CN(CC(=O)[O-])CC(=O)[O-]
Canonical_SMILES	OC(=O)CN(Cc1cccc(n1)c1cc(cc(n1)c1cccc(n1)CN(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-4/fC39H29N5O10/q-4
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)/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:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-O-O-O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.9701,-2.3467,0;-8.6485,3.9187,0;-3.7591,-1.6379,0;-7.4405,4.6323,0;;-4.1628,7.1128,0;-6.193,-1.6534,0;-8.6304,2.5166,0;-3.771,-.236,0;-6.2144,3.9442,0;-.8675,.4975,0;-4.1539,6.1129,0;.8675,.4975,0;-3.3042,7.6255,0;-3.2532,1.8655,0;-4.1295,3.3629,0;-6.1948,-.2541,0;-7.4151,1.8311,0;-4.9837,.4547,0;-6.2071,2.545,0;-4.1207,2.3629,0;-.8675,1.5027,0;-3.2775,5.6206,0;-2.3856,2.3732,0;-3.262,3.8706,0;.8675,1.5027,0;-2.4278,7.1333,0;2.6084,4.4976,0;4.3316,1.4925,0;1.036,7.1844,0;-.7402,10.1585,0;-7.4058,.4403,0;-4.9838,1.8578,0;1.735,2.0001,0;-1.5692,7.646,0;2.6054,3.4976,0;3.467,1.995,0;.1627,7.6715,0;-.7254,9.1586,0;-2.3856,3.3784,0;0,2.0104,0;-2.41,6.1283,0;2.6025,2.4976,0;-.7106,8.1587,0;1.7438,5.0001,0;5.1991,1.9899,0;1.0507,6.1845,0;.1184,10.6712,0;3.4759,4.995,0;4.3286,.4925,0;1.8945,7.6971,0;-1.6135,10.6456,0;-7.2169,1.4223,0;-6.0201,2.1554,0;-4.9667,-2.8466,0;-9.0843,4.1637,0;-3.3243,-1.8848,0;-7.446,5.1322,0;0,-.5,0;-4.5987,7.3577,0;-6.6249,-1.9054,0;-9.0605,2.2617,0;-3.3398,.0172,0;-5.7836,4.198,0;-1.3001,.2469,0;-4.5843,5.8584,0;1.3001,.2469,0;-3.3108,8.1255,0;-3.2509,1.3655,0;-4.5644,3.6097,0;-7.8376,.1883,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.3128,7.2167,0;-1.8256,8.0753,0;3.1054,3.4961,0;2.1054,3.4991,0;3.2158,1.5628,0;3.7183,2.4273,0;.4062,8.1082,0;-.0809,7.2349,0;-1.2253,9.1512,0;-.2255,9.166,0;
Duplicates	ChEBI33026_m1_p0;ChEBI37593_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33026_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33026_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33026_m1_p0.sdf