CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108747_m2 (9367)

Formula C₂₈H₃₄N₄O₆

MW 522.6

InChIKey PSBZHEUJWUYEEE-OHWBJSLENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.17

logP 1.3562

PSA 110.8

MR 150.122

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.87667

PM7_Total_Energy_ev -6399.44442

PM7_Electronic_Energy_ev -57511.88714

PM7_Dipole_Debye 4.05811

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.56

PM7_LUMO_Energy_ev -5.479

PM7_COSMO_Area_square_ang 519.53

PM7_COSMO_Volue_cubic_ang 609.03

PM7_Electron_Affinity_ev 5.479

PM7_Ionization_Energy_ev 13.56

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -9.5195

PM7_Electronigativity_ev 9.5195

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 11.214067596832075

OPENEYE_Name 2-(4-methylmorpholin-4-ium-4-yl)-~{N}-[6-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]-9,10-dioxo-2-anthryl]acetamide

SMILES c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)C[N+]4(CCOCC4)C)NC(=O)C[N+]5(CCOCC5)C

Canonical_SMILES O=C(C[N+]1(C)CCOCC1)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)C[N+]1(C)CCOCC1

InChI 1/C28H32N4O6/c1-31(7-11-37-12-8-31)17-25(33)29-19-3-5-21-23(15-19)27(35)22-6-4-20(16-24(22)28(21)36)30-26(34)18-32(2)9-13-38-14-10-32/h3-6,15-16H,7-14,17-18H2,1-2H3/p+2/fC28H34N4O6/h29-30H/q+2

InChI_3D 1S/C28H32N4O6/c1-31(7-11-37-12-8-31)17-25(33)29-19-3-5-21-23(15-19)27(35)22-6-4-20(16-24(22)28(21)36)30-26(34)18-32(2)9-13-38-14-10-32/h3-6,15-16H,7-14,17-18H2,1-2H3/p+2

AuxInfo 1/5/N:25,26,3,4,1,2,17,18,19,20,21,22,23,24,5,6,27,28,11,12,7,8,9,10,15,16,14,13,29,30,31,32,35,36,34,33,37,38/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/F:m/E:m/CRV:31+1,32+1,33-1,34-1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;;;s17;s18;s19;s20;;;s15;s16;s11s15;s12s16;s17s18s25s27;s19s20s26s28;d13;d14;d15;d16;s21s22;s23s24;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;/rC:5.8998,-3.7956,0;4.5101,-7.5637,0;5.2509,-3.0275,0;5.1539,-8.3385,0;3.9184,-4.1401,0;6.4963,-7.2176,0;5.5482,-4.7377,0;4.8549,-6.6223,0;4.5577,-4.9112,0;5.8481,-6.4493,0;4.2601,-3.1998,0;6.147,-8.1654,0;6.1957,-5.5035,0;4.2146,-5.8506,0;2.6331,-2.6058,0;7.7728,-8.7627,0;;1.735,0,0;10.1777,-10.1093,0;9.8696,-11.8167,0;0,1.0052,0;1.735,1.0052,0;11.167,-10.2878,0;10.8589,-11.9952,0;.2255,-1.2642,0;8.0142,-11.7421,0;1.9911,-1.8392,0;8.4133,-9.5307,0;3.6181,-2.4331,0;6.7875,-8.9334,0;.8675,-.4975,0;9.5341,-10.8747,0;7.1804,-5.3296,0;3.2293,-6.0209,0;2.2902,-3.5452,0;8.1177,-7.824,0;.8675,1.5129,0;11.5125,-11.2317,0;6.3925,-3.71,0;4.0174,-7.6488,0;5.4217,-2.5576,0;4.9813,-8.8077,0;3.4257,-4.2256,0;6.9888,-7.1311,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;9.7452,-9.8584,0;10.3502,-9.64,0;9.8672,-12.3167,0;9.3767,-11.9006,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;11.168,-9.7878,0;11.6594,-10.201,0;11.2899,-12.2486,0;10.6851,-12.464,0;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;8.2621,-12.1764,0;7.7664,-11.3079,0;7.58,-11.99,0;1.6077,-2.1602,0;2.3744,-1.5181,0;8.7973,-9.2105,0;8.0293,-9.8509,0;3.7896,-1.9635,0;6.6151,-9.4027,0;

Duplicates CHEMBL108747_m2;CHEMBL1179987

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108747_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108747_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108747_m2.sdf

Formula	C₂₈H₃₄N₄O₆
MW	522.6
InChIKey	PSBZHEUJWUYEEE-OHWBJSLENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.17
logP	1.3562
PSA	110.8
MR	150.122
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.87667
PM7_Total_Energy_ev	-6399.44442
PM7_Electronic_Energy_ev	-57511.88714
PM7_Dipole_Debye	4.05811
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.56
PM7_LUMO_Energy_ev	-5.479
PM7_COSMO_Area_square_ang	519.53
PM7_COSMO_Volue_cubic_ang	609.03
PM7_Electron_Affinity_ev	5.479
PM7_Ionization_Energy_ev	13.56
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-9.5195
PM7_Electronigativity_ev	9.5195
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	11.214067596832075
OPENEYE_Name	2-(4-methylmorpholin-4-ium-4-yl)-~{N}-[6-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]-9,10-dioxo-2-anthryl]acetamide
SMILES	c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)C[N+]4(CCOCC4)C)NC(=O)C[N+]5(CCOCC5)C
Canonical_SMILES	O=C(C[N+]1(C)CCOCC1)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)C[N+]1(C)CCOCC1
InChI	1/C28H32N4O6/c1-31(7-11-37-12-8-31)17-25(33)29-19-3-5-21-23(15-19)27(35)22-6-4-20(16-24(22)28(21)36)30-26(34)18-32(2)9-13-38-14-10-32/h3-6,15-16H,7-14,17-18H2,1-2H3/p+2/fC28H34N4O6/h29-30H/q+2
InChI_3D	1S/C28H32N4O6/c1-31(7-11-37-12-8-31)17-25(33)29-19-3-5-21-23(15-19)27(35)22-6-4-20(16-24(22)28(21)36)30-26(34)18-32(2)9-13-38-14-10-32/h3-6,15-16H,7-14,17-18H2,1-2H3/p+2
AuxInfo	1/5/N:25,26,3,4,1,2,17,18,19,20,21,22,23,24,5,6,27,28,11,12,7,8,9,10,15,16,14,13,29,30,31,32,35,36,34,33,37,38/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/F:m/E:m/CRV:31+1,32+1,33-1,34-1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;;;s17;s18;s19;s20;;;s15;s16;s11s15;s12s16;s17s18s25s27;s19s20s26s28;d13;d14;d15;d16;s21s22;s23s24;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;/rC:5.8998,-3.7956,0;4.5101,-7.5637,0;5.2509,-3.0275,0;5.1539,-8.3385,0;3.9184,-4.1401,0;6.4963,-7.2176,0;5.5482,-4.7377,0;4.8549,-6.6223,0;4.5577,-4.9112,0;5.8481,-6.4493,0;4.2601,-3.1998,0;6.147,-8.1654,0;6.1957,-5.5035,0;4.2146,-5.8506,0;2.6331,-2.6058,0;7.7728,-8.7627,0;;1.735,0,0;10.1777,-10.1093,0;9.8696,-11.8167,0;0,1.0052,0;1.735,1.0052,0;11.167,-10.2878,0;10.8589,-11.9952,0;.2255,-1.2642,0;8.0142,-11.7421,0;1.9911,-1.8392,0;8.4133,-9.5307,0;3.6181,-2.4331,0;6.7875,-8.9334,0;.8675,-.4975,0;9.5341,-10.8747,0;7.1804,-5.3296,0;3.2293,-6.0209,0;2.2902,-3.5452,0;8.1177,-7.824,0;.8675,1.5129,0;11.5125,-11.2317,0;6.3925,-3.71,0;4.0174,-7.6488,0;5.4217,-2.5576,0;4.9813,-8.8077,0;3.4257,-4.2256,0;6.9888,-7.1311,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;9.7452,-9.8584,0;10.3502,-9.64,0;9.8672,-12.3167,0;9.3767,-11.9006,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;11.168,-9.7878,0;11.6594,-10.201,0;11.2899,-12.2486,0;10.6851,-12.464,0;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;8.2621,-12.1764,0;7.7664,-11.3079,0;7.58,-11.99,0;1.6077,-2.1602,0;2.3744,-1.5181,0;8.7973,-9.2105,0;8.0293,-9.8509,0;3.7896,-1.9635,0;6.6151,-9.4027,0;
Duplicates	CHEMBL108747_m2;CHEMBL1179987
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108747_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108747_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108747_m2.sdf