CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111164_m2_p7 (12127)

Formula C₂₄H₃₀N₄O₄

MW 438.53

InChIKey AQCKBKAIOZBOLD-MSANNTLXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP -0.4458

PSA 101.22

MR 125.524

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.29466

PM7_Total_Energy_ev -5264.81475

PM7_Electronic_Energy_ev -43126.85961

PM7_Dipole_Debye 0.82636

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.043

PM7_LUMO_Energy_ev -5.174

PM7_COSMO_Area_square_ang 478.63

PM7_COSMO_Volue_cubic_ang 530.97

PM7_Electron_Affinity_ev 5.174

PM7_Ionization_Energy_ev 13.043

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -9.1085

PM7_Electronigativity_ev 9.1085

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 10.543242120981065

OPENEYE_Name [3-[[6-[3-(dimethylammonio)propanoylamino]-9,10-dioxo-2-anthryl]amino]-3-oxo-propyl]-dimethyl-ammonium

SMILES c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)CC[NH+](C)C)NC(=O)CC[NH+](C)C

Canonical_SMILES C[NH+](CCC(=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)CC[NH+](C)C)C

InChI 1/C24H28N4O4/c1-27(2)11-9-21(29)25-15-5-7-17-19(13-15)23(31)18-8-6-16(14-20(18)24(17)32)26-22(30)10-12-28(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,29)(H,26,30)/p+2/fC24H30N4O4/h25-28H/q+2

InChI_3D 1S/C24H28N4O4/c1-27(2)11-9-21(29)25-15-5-7-17-19(13-15)23(31)18-8-6-16(14-20(18)24(17)32)26-22(30)10-12-28(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,29)(H,26,30)/p+2

AuxInfo 1/1/N:17,18,19,20,3,4,1,2,21,22,23,24,5,6,11,12,7,8,9,10,15,16,14,13,25,26,27,28,31,32,30,29/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)/gE:(1,2)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;;;s15;s16;s21;s22;s11s15;s12s16;s17s18s23;s19s20s24;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;/rC:.8679,1.5134,0;4.3422,-.5013,0;0,1.0056,0;5.2158,.0003,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8639,-1.5012,0;6.0824,2.5078,0;-1.5921,-4.2343,0;-.2255,-4.5984,0;9.1809,3.1398,0;9.5478,4.5056,0;-1.7292,-2.0025,0;6.9487,3.0073,0;-1.228,-2.8678,0;7.8151,3.5067,0;-.8653,-.5012,0;6.0817,1.5078,0;-.7267,-3.7331,0;8.6814,4.0062,0;2.5985,2.5123,0;2.6028,-1.4989,0;.0028,-2,0;5.2167,3.0084,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4337,1.2543,0;5.6486,-.2501,0;.8677,-.9978,0;4.3406,2.0149,0;-1.8427,-3.8017,0;-2.0247,-4.4849,0;-1.3414,-4.667,0;-.6582,-4.849,0;.2071,-4.3478,0;.0251,-5.0311,0;8.7477,2.8901,0;9.614,3.3896,0;9.4306,2.7067,0;9.7975,4.0725,0;9.298,4.9388,0;9.9809,4.7554,0;-2.1619,-2.2531,0;-1.9798,-1.5698,0;6.699,3.4405,0;7.1985,2.5741,0;-1.6606,-3.1184,0;-.7953,-2.6172,0;7.5654,3.9399,0;8.0648,3.0736,0;-1.2987,-.2518,0;6.5146,1.2576,0;-.2941,-3.4825,0;8.4317,4.4394,0;

Duplicates CHEMBL111164_m2_p7;CHEMBL444347_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111164_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111164_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111164_m2_p7.sdf

Formula	C₂₄H₃₀N₄O₄
MW	438.53
InChIKey	AQCKBKAIOZBOLD-MSANNTLXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	-0.4458
PSA	101.22
MR	125.524
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.29466
PM7_Total_Energy_ev	-5264.81475
PM7_Electronic_Energy_ev	-43126.85961
PM7_Dipole_Debye	0.82636
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.043
PM7_LUMO_Energy_ev	-5.174
PM7_COSMO_Area_square_ang	478.63
PM7_COSMO_Volue_cubic_ang	530.97
PM7_Electron_Affinity_ev	5.174
PM7_Ionization_Energy_ev	13.043
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-9.1085
PM7_Electronigativity_ev	9.1085
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	10.543242120981065
OPENEYE_Name	[3-[[6-[3-(dimethylammonio)propanoylamino]-9,10-dioxo-2-anthryl]amino]-3-oxo-propyl]-dimethyl-ammonium
SMILES	c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)CC[NH+](C)C)NC(=O)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCC(=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)CC[NH+](C)C)C
InChI	1/C24H28N4O4/c1-27(2)11-9-21(29)25-15-5-7-17-19(13-15)23(31)18-8-6-16(14-20(18)24(17)32)26-22(30)10-12-28(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,29)(H,26,30)/p+2/fC24H30N4O4/h25-28H/q+2
InChI_3D	1S/C24H28N4O4/c1-27(2)11-9-21(29)25-15-5-7-17-19(13-15)23(31)18-8-6-16(14-20(18)24(17)32)26-22(30)10-12-28(3)4/h5-8,13-14H,9-12H2,1-4H3,(H,25,29)(H,26,30)/p+2
AuxInfo	1/1/N:17,18,19,20,3,4,1,2,21,22,23,24,5,6,11,12,7,8,9,10,15,16,14,13,25,26,27,28,31,32,30,29/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)/gE:(1,2)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;;;s15;s16;s21;s22;s11s15;s12s16;s17s18s23;s19s20s24;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;/rC:.8679,1.5134,0;4.3422,-.5013,0;0,1.0056,0;5.2158,.0003,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8639,-1.5012,0;6.0824,2.5078,0;-1.5921,-4.2343,0;-.2255,-4.5984,0;9.1809,3.1398,0;9.5478,4.5056,0;-1.7292,-2.0025,0;6.9487,3.0073,0;-1.228,-2.8678,0;7.8151,3.5067,0;-.8653,-.5012,0;6.0817,1.5078,0;-.7267,-3.7331,0;8.6814,4.0062,0;2.5985,2.5123,0;2.6028,-1.4989,0;.0028,-2,0;5.2167,3.0084,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4337,1.2543,0;5.6486,-.2501,0;.8677,-.9978,0;4.3406,2.0149,0;-1.8427,-3.8017,0;-2.0247,-4.4849,0;-1.3414,-4.667,0;-.6582,-4.849,0;.2071,-4.3478,0;.0251,-5.0311,0;8.7477,2.8901,0;9.614,3.3896,0;9.4306,2.7067,0;9.7975,4.0725,0;9.298,4.9388,0;9.9809,4.7554,0;-2.1619,-2.2531,0;-1.9798,-1.5698,0;6.699,3.4405,0;7.1985,2.5741,0;-1.6606,-3.1184,0;-.7953,-2.6172,0;7.5654,3.9399,0;8.0648,3.0736,0;-1.2987,-.2518,0;6.5146,1.2576,0;-.2941,-3.4825,0;8.4317,4.4394,0;
Duplicates	CHEMBL111164_m2_p7;CHEMBL444347_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111164_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111164_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111164_m2_p7.sdf