CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33025_m1_p0 (10467)

Formula C₃₉H₂₉N₅O₈

MW 695.69

InChIKey OOFLZRMKTMLSMH-WIWSRSPBNA-J

Entry_Date 2023-11-01

Net_Charge -4

Number_Atoms 85

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 11

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -5.07

logP 5.1214

PSA 194.35

MR 192.414

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.51906

PM7_Total_Energy_ev -8470.93059

PM7_Electronic_Energy_ev -86492.78643

PM7_Dipole_Debye 8.74098

PM7_Point_Group C2

PM7_HOMO_Energy_ev -0.116

PM7_LUMO_Energy_ev 4.39

PM7_COSMO_Area_square_ang 682.38

PM7_COSMO_Volue_cubic_ang 804.69

PM7_Electron_Affinity_ev -4.39

PM7_Ionization_Energy_ev 0.116

PM7_Energy_Gap_ev 4.506

PM7_Global_Hardness_ev 2.253

PM7_Global_Softness_ev 0.44385264092321347

PM7_Chemical_Potential_ev 2.137

PM7_Electronigativity_ev -2.137

PM7_Back_Donation_Energy_ev -0.56325

PM7_Electrophilicity_ev 1.0134862405681313

OPENEYE_Name 2-[[6-[4-(9-anthryl)-6-[6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridyl]-2-pyridyl]-2-pyridyl]methyl-(carboxylatomethyl)amino]acetate

SMILES c1ccc2c(c1)cc3ccccc3c2c4cc(nc(c4)c5cccc(n5)CN(CC(=O)[O-])CC(=O)[O-])c6cccc(n6)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)c1c2ccccc2cc2c1cccc2)CC(=O)O

InChI 1/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-4/fC39H29N5O8/q-4

InChI_3D 1S/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,17,34,35,36,37,38,39,18,19,22,28,29,20,21,24,25,26,27,30,31,32,33,23,41,42,40,43,44,45,49,46,50,47,51,48,52/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21,22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(35,36,37,38)(40,41)(43,44)(45,46,47,48,49,50,51,52)/gE:(1,2,3,4)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-O-O-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1;d2;s3;d4;d5;d6;s5;s6;;;;d7s15;s8d15;d9s18;s10s19;d16s17;s20d21s22;s11;s12;s16s24;d17s25;d13;d14;;;;;s28;s29;s30;s31;s32;s33;d26s27;d24s28;d25s29;s34s36s37;s35s38s39;s30;s31;s32;s33;d30;d31;d32;d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;/rC:.0027,6.7582,0;-5.213,6.7718,0;0,5.7526,0;-5.2153,5.7637,0;;-6.0726,1.513,0;-.8638,7.2583,0;-4.3381,7.2711,0;-.8692,5.2471,0;-4.3428,5.2549,0;-.8675,.4975,0;-5.205,2.0104,0;.8675,.4975,0;-6.0814,.513,0;-2.5997,7.264,0;-1.735,3.0053,0;-3.47,3.0053,0;-1.7344,6.7628,0;-3.4711,6.7678,0;-1.7357,5.7572,0;-3.4734,5.7597,0;-2.6025,3.5028,0;-2.6025,5.2528,0;-.8675,1.5027,0;-4.3375,1.5027,0;-1.735,2.0001,0;-3.47,2.0001,0;.8675,1.5027,0;-5.2138,.0053,0;2.6084,4.4976,0;4.3316,1.4925,0;-3.5084,-3.0099,0;-6.9724,-2.9793,0;1.735,2.0001,0;-5.2227,-.9947,0;2.6054,3.4976,0;3.467,1.995,0;-4.37,-2.5023,0;-6.102,-2.4869,0;-2.6025,1.4924,0;0,2.0104,0;-4.3375,.4976,0;2.6025,2.4976,0;-5.2316,-1.9946,0;1.7438,5.0001,0;5.1991,1.9899,0;-2.638,-2.5176,0;-6.9812,-3.9792,0;3.4759,4.995,0;4.3286,.4925,0;-3.5173,-4.0099,0;-7.834,-2.4716,0;.4361,7.0076,0;-5.6451,7.0234,0;.4331,5.5027,0;-5.6492,5.5152,0;0,-.5,0;-6.5041,1.7656,0;-.8623,7.7583,0;-4.3363,7.7711,0;-.8705,4.7471,0;-4.3433,4.7549,0;-1.3001,.2469,0;-5.2028,2.5104,0;1.3001,.2469,0;-6.5162,.2662,0;-2.5979,7.764,0;-1.3023,3.256,0;-3.9026,3.256,0;1.4863,2.4339,0;1.9837,1.5664,0;-4.7227,-.9991,0;-5.7227,-.9902,0;3.1054,3.4961,0;2.1054,3.4991,0;3.2158,1.5628,0;3.7183,2.4273,0;-4.6238,-2.9331,0;-4.1162,-2.0715,0;-6.3481,-2.0517,0;-5.8558,-2.9222,0;

Duplicates ChEBI33025_m1_p0;ChEBI33027_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33025_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33025_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33025_m1_p0.sdf

Formula	C₃₉H₂₉N₅O₈
MW	695.69
InChIKey	OOFLZRMKTMLSMH-WIWSRSPBNA-J
Entry_Date	2023-11-01
Net_Charge	-4
Number_Atoms	85
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	11
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-5.07
logP	5.1214
PSA	194.35
MR	192.414
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.51906
PM7_Total_Energy_ev	-8470.93059
PM7_Electronic_Energy_ev	-86492.78643
PM7_Dipole_Debye	8.74098
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-0.116
PM7_LUMO_Energy_ev	4.39
PM7_COSMO_Area_square_ang	682.38
PM7_COSMO_Volue_cubic_ang	804.69
PM7_Electron_Affinity_ev	-4.39
PM7_Ionization_Energy_ev	0.116
PM7_Energy_Gap_ev	4.506
PM7_Global_Hardness_ev	2.253
PM7_Global_Softness_ev	0.44385264092321347
PM7_Chemical_Potential_ev	2.137
PM7_Electronigativity_ev	-2.137
PM7_Back_Donation_Energy_ev	-0.56325
PM7_Electrophilicity_ev	1.0134862405681313
OPENEYE_Name	2-[[6-[4-(9-anthryl)-6-[6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridyl]-2-pyridyl]-2-pyridyl]methyl-(carboxylatomethyl)amino]acetate
SMILES	c1ccc2c(c1)cc3ccccc3c2c4cc(nc(c4)c5cccc(n5)CN(CC(=O)[O-])CC(=O)[O-])c6cccc(n6)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)c1c2ccccc2cc2c1cccc2)CC(=O)O
InChI	1/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-4/fC39H29N5O8/q-4
InChI_3D	1S/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,17,34,35,36,37,38,39,18,19,22,28,29,20,21,24,25,26,27,30,31,32,33,23,41,42,40,43,44,45,49,46,50,47,51,48,52/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21,22,23)(24,25)(27,28)(29,30)(31,32)(33,34)(35,36,37,38)(40,41)(43,44)(45,46,47,48,49,50,51,52)/gE:(1,2,3,4)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-O-O-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1;d2;s3;d4;d5;d6;s5;s6;;;;d7s15;s8d15;d9s18;s10s19;d16s17;s20d21s22;s11;s12;s16s24;d17s25;d13;d14;;;;;s28;s29;s30;s31;s32;s33;d26s27;d24s28;d25s29;s34s36s37;s35s38s39;s30;s31;s32;s33;d30;d31;d32;d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;/rC:.0027,6.7582,0;-5.213,6.7718,0;0,5.7526,0;-5.2153,5.7637,0;;-6.0726,1.513,0;-.8638,7.2583,0;-4.3381,7.2711,0;-.8692,5.2471,0;-4.3428,5.2549,0;-.8675,.4975,0;-5.205,2.0104,0;.8675,.4975,0;-6.0814,.513,0;-2.5997,7.264,0;-1.735,3.0053,0;-3.47,3.0053,0;-1.7344,6.7628,0;-3.4711,6.7678,0;-1.7357,5.7572,0;-3.4734,5.7597,0;-2.6025,3.5028,0;-2.6025,5.2528,0;-.8675,1.5027,0;-4.3375,1.5027,0;-1.735,2.0001,0;-3.47,2.0001,0;.8675,1.5027,0;-5.2138,.0053,0;2.6084,4.4976,0;4.3316,1.4925,0;-3.5084,-3.0099,0;-6.9724,-2.9793,0;1.735,2.0001,0;-5.2227,-.9947,0;2.6054,3.4976,0;3.467,1.995,0;-4.37,-2.5023,0;-6.102,-2.4869,0;-2.6025,1.4924,0;0,2.0104,0;-4.3375,.4976,0;2.6025,2.4976,0;-5.2316,-1.9946,0;1.7438,5.0001,0;5.1991,1.9899,0;-2.638,-2.5176,0;-6.9812,-3.9792,0;3.4759,4.995,0;4.3286,.4925,0;-3.5173,-4.0099,0;-7.834,-2.4716,0;.4361,7.0076,0;-5.6451,7.0234,0;.4331,5.5027,0;-5.6492,5.5152,0;0,-.5,0;-6.5041,1.7656,0;-.8623,7.7583,0;-4.3363,7.7711,0;-.8705,4.7471,0;-4.3433,4.7549,0;-1.3001,.2469,0;-5.2028,2.5104,0;1.3001,.2469,0;-6.5162,.2662,0;-2.5979,7.764,0;-1.3023,3.256,0;-3.9026,3.256,0;1.4863,2.4339,0;1.9837,1.5664,0;-4.7227,-.9991,0;-5.7227,-.9902,0;3.1054,3.4961,0;2.1054,3.4991,0;3.2158,1.5628,0;3.7183,2.4273,0;-4.6238,-2.9331,0;-4.1162,-2.0715,0;-6.3481,-2.0517,0;-5.8558,-2.9222,0;
Duplicates	ChEBI33025_m1_p0;ChEBI33027_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33025_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33025_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33025_m1_p0.sdf