CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110044_m2 (10830)

Formula C₃₀H₃₈N₄O₆

MW 550.65

InChIKey UPRJRAXFBGESHJ-ZFLPOJMQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 2

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 0.01

logP 2.1364

PSA 110.8

MR 159.736

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.13534

PM7_Total_Energy_ev -6699.83643

PM7_Electronic_Energy_ev -61166.97518

PM7_Dipole_Debye 3.33944

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.993

PM7_LUMO_Energy_ev -5.135

PM7_COSMO_Area_square_ang 559.58

PM7_COSMO_Volue_cubic_ang 651.19

PM7_Electron_Affinity_ev 5.135

PM7_Ionization_Energy_ev 12.993

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -9.064

PM7_Electronigativity_ev 9.064

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 10.45508984474421

OPENEYE_Name 3-(4-methylmorpholin-4-ium-4-yl)-~{N}-[6-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxo-2-anthryl]propanamide

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

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

InChI 1/C30H36N4O6/c1-33(11-15-39-16-12-33)9-7-27(35)31-21-3-5-23-25(19-21)29(37)24-6-4-22(20-26(24)30(23)38)32-28(36)8-10-34(2)13-17-40-18-14-34/h3-6,19-20H,7-18H2,1-2H3/p+2/fC30H38N4O6/h31-32H/q+2

InChI_3D 1S/C30H36N4O6/c1-33(11-15-39-16-12-33)9-7-27(35)31-21-3-5-23-25(19-21)29(37)24-6-4-22(20-26(24)30(23)38)32-28(36)8-10-34(2)13-17-40-18-14-34/h3-6,19-20H,7-18H2,1-2H3/p+2

AuxInfo 1/5/N:25,26,3,4,1,2,27,28,29,30,17,18,19,20,21,22,23,24,5,6,11,12,7,8,9,10,15,16,14,13,31,32,33,34,37,38,36,35,39,40/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)(39,40)/F:m/E:m/CRV:33+1,34+1,35-1,36-1/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;;;s17;s18;s19;s20;;;s15;s16;s27;s28;s11s15;s12s16;s17s18s25s29;s19s20s26s30;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;s29;s30;s30;s31;s32;/rC:6.5419,-4.5623,0;5.1521,-8.3304,0;5.8929,-3.7942,0;5.7959,-9.1051,0;4.5604,-4.9068,0;7.1384,-7.9843,0;6.1903,-5.5044,0;5.497,-7.389,0;5.1998,-5.6779,0;6.4901,-7.216,0;4.9022,-3.9665,0;6.7891,-8.932,0;6.8377,-6.2702,0;4.8567,-6.6172,0;3.2752,-3.3725,0;8.4149,-9.5294,0;;1.735,0,0;11.4603,-11.6439,0;11.1522,-13.3514,0;0,1.0052,0;1.735,1.0052,0;12.4495,-11.8224,0;12.1414,-13.5299,0;.2255,-1.2642,0;9.2967,-13.2768,0;2.6331,-2.6058,0;9.0553,-10.2974,0;1.9911,-1.8392,0;9.6958,-11.0653,0;4.2602,-3.1998,0;7.4295,-9.7,0;.8675,-.4975,0;10.8166,-12.4093,0;7.8225,-6.0962,0;3.8713,-6.7876,0;2.9322,-4.3119,0;8.7597,-8.5907,0;.8675,1.5129,0;12.7951,-12.7663,0;7.0345,-4.4767,0;4.6594,-8.4155,0;6.0637,-3.3243,0;5.6233,-9.5744,0;4.0678,-4.9923,0;7.6308,-7.8978,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;11.0278,-11.3931,0;11.6327,-11.1746,0;11.1497,-13.8514,0;10.6592,-13.4353,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;12.4505,-11.3225,0;12.9419,-11.7357,0;12.5724,-13.7833,0;11.9676,-13.9987,0;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;9.5446,-13.711,0;9.0489,-12.8425,0;8.8625,-13.5246,0;2.2498,-2.9269,0;3.0165,-2.2848,0;9.4393,-9.9771,0;8.6713,-10.6176,0;1.6077,-2.1602,0;2.3744,-1.5181,0;10.0798,-10.7451,0;9.3118,-11.3856,0;4.4316,-2.7301,0;7.2571,-10.1694,0;

Duplicates CHEMBL110044_m2;CHEMBL1180007

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110044_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110044_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110044_m2.sdf

Formula	C₃₀H₃₈N₄O₆
MW	550.65
InChIKey	UPRJRAXFBGESHJ-ZFLPOJMQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	2
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	0.01
logP	2.1364
PSA	110.8
MR	159.736
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.13534
PM7_Total_Energy_ev	-6699.83643
PM7_Electronic_Energy_ev	-61166.97518
PM7_Dipole_Debye	3.33944
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.993
PM7_LUMO_Energy_ev	-5.135
PM7_COSMO_Area_square_ang	559.58
PM7_COSMO_Volue_cubic_ang	651.19
PM7_Electron_Affinity_ev	5.135
PM7_Ionization_Energy_ev	12.993
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-9.064
PM7_Electronigativity_ev	9.064
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	10.45508984474421
OPENEYE_Name	3-(4-methylmorpholin-4-ium-4-yl)-~{N}-[6-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxo-2-anthryl]propanamide
SMILES	c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)CC[N+]4(CCOCC4)C)NC(=O)CC[N+]5(CCOCC5)C
Canonical_SMILES	O=C(Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)CC[N+]1(C)CCOCC1)CC[N+]1(C)CCOCC1
InChI	1/C30H36N4O6/c1-33(11-15-39-16-12-33)9-7-27(35)31-21-3-5-23-25(19-21)29(37)24-6-4-22(20-26(24)30(23)38)32-28(36)8-10-34(2)13-17-40-18-14-34/h3-6,19-20H,7-18H2,1-2H3/p+2/fC30H38N4O6/h31-32H/q+2
InChI_3D	1S/C30H36N4O6/c1-33(11-15-39-16-12-33)9-7-27(35)31-21-3-5-23-25(19-21)29(37)24-6-4-22(20-26(24)30(23)38)32-28(36)8-10-34(2)13-17-40-18-14-34/h3-6,19-20H,7-18H2,1-2H3/p+2
AuxInfo	1/5/N:25,26,3,4,1,2,27,28,29,30,17,18,19,20,21,22,23,24,5,6,11,12,7,8,9,10,15,16,14,13,31,32,33,34,37,38,36,35,39,40/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)(39,40)/F:m/E:m/CRV:33+1,34+1,35-1,36-1/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;;;s17;s18;s19;s20;;;s15;s16;s27;s28;s11s15;s12s16;s17s18s25s29;s19s20s26s30;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;s29;s30;s30;s31;s32;/rC:6.5419,-4.5623,0;5.1521,-8.3304,0;5.8929,-3.7942,0;5.7959,-9.1051,0;4.5604,-4.9068,0;7.1384,-7.9843,0;6.1903,-5.5044,0;5.497,-7.389,0;5.1998,-5.6779,0;6.4901,-7.216,0;4.9022,-3.9665,0;6.7891,-8.932,0;6.8377,-6.2702,0;4.8567,-6.6172,0;3.2752,-3.3725,0;8.4149,-9.5294,0;;1.735,0,0;11.4603,-11.6439,0;11.1522,-13.3514,0;0,1.0052,0;1.735,1.0052,0;12.4495,-11.8224,0;12.1414,-13.5299,0;.2255,-1.2642,0;9.2967,-13.2768,0;2.6331,-2.6058,0;9.0553,-10.2974,0;1.9911,-1.8392,0;9.6958,-11.0653,0;4.2602,-3.1998,0;7.4295,-9.7,0;.8675,-.4975,0;10.8166,-12.4093,0;7.8225,-6.0962,0;3.8713,-6.7876,0;2.9322,-4.3119,0;8.7597,-8.5907,0;.8675,1.5129,0;12.7951,-12.7663,0;7.0345,-4.4767,0;4.6594,-8.4155,0;6.0637,-3.3243,0;5.6233,-9.5744,0;4.0678,-4.9923,0;7.6308,-7.8978,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;11.0278,-11.3931,0;11.6327,-11.1746,0;11.1497,-13.8514,0;10.6592,-13.4353,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;12.4505,-11.3225,0;12.9419,-11.7357,0;12.5724,-13.7833,0;11.9676,-13.9987,0;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;9.5446,-13.711,0;9.0489,-12.8425,0;8.8625,-13.5246,0;2.2498,-2.9269,0;3.0165,-2.2848,0;9.4393,-9.9771,0;8.6713,-10.6176,0;1.6077,-2.1602,0;2.3744,-1.5181,0;10.0798,-10.7451,0;9.3118,-11.3856,0;4.4316,-2.7301,0;7.2571,-10.1694,0;
Duplicates	CHEMBL110044_m2;CHEMBL1180007
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110044_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110044_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110044_m2.sdf