CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111164_m2_p0 (12126)

Formula C₂₄H₂₈N₄O₄

MW 436.51

InChIKey AQCKBKAIOZBOLD-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 2.3884

PSA 98.82

MR 123.008

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.62868

PM7_Total_Energy_ev -5251.95409

PM7_Electronic_Energy_ev -42388.86536

PM7_Dipole_Debye 2.15768

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.624

PM7_COSMO_Area_square_ang 473.26

PM7_COSMO_Volue_cubic_ang 522.26

PM7_Electron_Affinity_ev 1.624

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 3.836260903217122

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

SMILES c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)CCN(C)C)NC(=O)CCN(C)C

Canonical_SMILES CN(CCC(=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)CCN(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)/f/h25-26H

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)

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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4584,-4.0049,0;-4.3266,-2.5061,0;8.6821,5.0062,0;9.5471,3.5056,0;-1.7292,-2.0025,0;6.9487,3.0073,0;-2.5945,-2.5037,0;7.8151,3.5067,0;-.8653,-.5012,0;6.0817,1.5078,0;-3.4598,-3.0049,0;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;-2.9584,-4.0042,0;-3.4577,-4.5049,0;-3.9584,-4.0056,0;-4.576,-2.9395,0;-4.0772,-2.0728,0;-4.7599,-2.2568,0;8.1821,5.0065,0;9.1821,5.0059,0;8.6824,5.5062,0;9.7974,3.9385,0;9.2968,3.0728,0;9.98,3.2554,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;6.699,3.4405,0;7.1985,2.5741,0;-2.3439,-2.9363,0;-2.8451,-2.071,0;7.5654,3.9399,0;8.0648,3.0736,0;-1.2987,-.2518,0;6.5146,1.2576,0;

Duplicates CHEMBL111164_m2_p0;CHEMBL444347_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111164_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111164_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111164_m2_p0.sdf

Formula	C₂₄H₂₈N₄O₄
MW	436.51
InChIKey	AQCKBKAIOZBOLD-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	2.3884
PSA	98.82
MR	123.008
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.62868
PM7_Total_Energy_ev	-5251.95409
PM7_Electronic_Energy_ev	-42388.86536
PM7_Dipole_Debye	2.15768
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.624
PM7_COSMO_Area_square_ang	473.26
PM7_COSMO_Volue_cubic_ang	522.26
PM7_Electron_Affinity_ev	1.624
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	3.836260903217122
OPENEYE_Name	3-(dimethylamino)-~{N}-[6-[3-(dimethylamino)propanoylamino]-9,10-dioxo-2-anthryl]propanamide
SMILES	c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)CCN(C)C)NC(=O)CCN(C)C
Canonical_SMILES	CN(CCC(=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)CCN(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)/f/h25-26H
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)
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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4584,-4.0049,0;-4.3266,-2.5061,0;8.6821,5.0062,0;9.5471,3.5056,0;-1.7292,-2.0025,0;6.9487,3.0073,0;-2.5945,-2.5037,0;7.8151,3.5067,0;-.8653,-.5012,0;6.0817,1.5078,0;-3.4598,-3.0049,0;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;-2.9584,-4.0042,0;-3.4577,-4.5049,0;-3.9584,-4.0056,0;-4.576,-2.9395,0;-4.0772,-2.0728,0;-4.7599,-2.2568,0;8.1821,5.0065,0;9.1821,5.0059,0;8.6824,5.5062,0;9.7974,3.9385,0;9.2968,3.0728,0;9.98,3.2554,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;6.699,3.4405,0;7.1985,2.5741,0;-2.3439,-2.9363,0;-2.8451,-2.071,0;7.5654,3.9399,0;8.0648,3.0736,0;-1.2987,-.2518,0;6.5146,1.2576,0;
Duplicates	CHEMBL111164_m2_p0;CHEMBL444347_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111164_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111164_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111164_m2_p0.sdf