CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33024_p7 (10466)

Formula C₃₉H₃₁N₅O₈

MW 697.7

InChIKey OOFLZRMKTMLSMH-TVRYJURJNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 87

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 6

HB_Acceptor 11

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -5.07

logP 2.2872

PSA 196.75

MR 194.93

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.0867

PM7_Total_Energy_ev -8502.9161

PM7_Electronic_Energy_ev -90183.91316

PM7_Dipole_Debye 7.82679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.193

PM7_LUMO_Energy_ev 1.433

PM7_COSMO_Area_square_ang 664.59

PM7_COSMO_Volue_cubic_ang 808.41

PM7_Electron_Affinity_ev -1.433

PM7_Ionization_Energy_ev 5.193

PM7_Energy_Gap_ev 6.626

PM7_Global_Hardness_ev 3.313

PM7_Global_Softness_ev 0.3018412315122246

PM7_Chemical_Potential_ev -1.88

PM7_Electronigativity_ev 1.88

PM7_Back_Donation_Energy_ev -0.82825

PM7_Electrophilicity_ev 0.5334138243284032

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

SMILES c1ccc2c(c1)cc3ccccc3c2c4cc(nc(c4)c5cccc(n5)C[NH+](CC(=O)[O-])CC(=O)[O-])c6cccc(n6)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)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-2/fC39H31N5O8/h43-44H/q-2

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)/p+2

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:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d30;d31;d32;d33;s30;s31;s32;s33;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;s43;s44;/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;2.9725,3.8625,0;3.5974,.7626,0;-7.2315,-1.9769,0;-3.2316,-2.0123,0;1.735,2.0001,0;-5.2227,-.9947,0;2.1051,3.3651,0;3.0999,1.6301,0;-6.2315,-1.9858,0;-4.2316,-2.0035,0;-2.6025,1.4924,0;0,2.0104,0;-4.3375,.4976,0;2.6025,2.4976,0;-5.2316,-1.9946,0;3.8371,3.36,0;3.0948,-.102,0;-7.7391,-2.8385,0;-2.724,-1.1508,0;2.9755,4.8625,0;4.5974,.7596,0;-7.7238,-1.1065,0;-2.7393,-2.8828,0;.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;-5.7227,-.9902,0;-4.7227,-.9991,0;1.6713,3.1164,0;1.8563,3.7988,0;2.6662,1.3814,0;3.5337,1.8788,0;-6.2359,-2.4858,0;-6.2271,-1.4858,0;-4.2272,-1.5035,0;-4.236,-2.5035,0;3.0362,2.7463,0;-5.236,-2.4946,0;

Duplicates ChEBI33024_p7;ChEBI33025_m1_p7;ChEBI33027_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33024_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33024_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33024_p7.sdf

Formula	C₃₉H₃₁N₅O₈
MW	697.7
InChIKey	OOFLZRMKTMLSMH-TVRYJURJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	87
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	6
HB_Acceptor	11
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-5.07
logP	2.2872
PSA	196.75
MR	194.93
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.0867
PM7_Total_Energy_ev	-8502.9161
PM7_Electronic_Energy_ev	-90183.91316
PM7_Dipole_Debye	7.82679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.193
PM7_LUMO_Energy_ev	1.433
PM7_COSMO_Area_square_ang	664.59
PM7_COSMO_Volue_cubic_ang	808.41
PM7_Electron_Affinity_ev	-1.433
PM7_Ionization_Energy_ev	5.193
PM7_Energy_Gap_ev	6.626
PM7_Global_Hardness_ev	3.313
PM7_Global_Softness_ev	0.3018412315122246
PM7_Chemical_Potential_ev	-1.88
PM7_Electronigativity_ev	1.88
PM7_Back_Donation_Energy_ev	-0.82825
PM7_Electrophilicity_ev	0.5334138243284032
OPENEYE_Name	2-[[6-[4-(9-anthryl)-6-[6-[[bis(carboxylatomethyl)ammonio]methyl]-2-pyridyl]-2-pyridyl]-2-pyridyl]methyl-(carboxylatomethyl)ammonio]acetate
SMILES	c1ccc2c(c1)cc3ccccc3c2c4cc(nc(c4)c5cccc(n5)C[NH+](CC(=O)[O-])CC(=O)[O-])c6cccc(n6)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)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-2/fC39H31N5O8/h43-44H/q-2
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)/p+2
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:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d30;d31;d32;d33;s30;s31;s32;s33;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;s43;s44;/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;2.9725,3.8625,0;3.5974,.7626,0;-7.2315,-1.9769,0;-3.2316,-2.0123,0;1.735,2.0001,0;-5.2227,-.9947,0;2.1051,3.3651,0;3.0999,1.6301,0;-6.2315,-1.9858,0;-4.2316,-2.0035,0;-2.6025,1.4924,0;0,2.0104,0;-4.3375,.4976,0;2.6025,2.4976,0;-5.2316,-1.9946,0;3.8371,3.36,0;3.0948,-.102,0;-7.7391,-2.8385,0;-2.724,-1.1508,0;2.9755,4.8625,0;4.5974,.7596,0;-7.7238,-1.1065,0;-2.7393,-2.8828,0;.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;-5.7227,-.9902,0;-4.7227,-.9991,0;1.6713,3.1164,0;1.8563,3.7988,0;2.6662,1.3814,0;3.5337,1.8788,0;-6.2359,-2.4858,0;-6.2271,-1.4858,0;-4.2272,-1.5035,0;-4.236,-2.5035,0;3.0362,2.7463,0;-5.236,-2.4946,0;
Duplicates	ChEBI33024_p7;ChEBI33025_m1_p7;ChEBI33027_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33024_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33024_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33024_p7.sdf