CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111785_m2_p0 (12875)

Formula C₃₂H₄₄N₄O₄

MW 548.72

InChIKey NWGMIGUVKVPXLG-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 18

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 4.92

logP 5.5092

PSA 98.82

MR 161.464

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.47658

PM7_Total_Energy_ev -6451.58367

PM7_Electronic_Energy_ev -59735.92445

PM7_Dipole_Debye 1.4355

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -1.603

PM7_COSMO_Area_square_ang 624

PM7_COSMO_Volue_cubic_ang 698.67

PM7_Electron_Affinity_ev 1.603

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -5.297

PM7_Electronigativity_ev 5.297

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 3.7978084731997837

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

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

Canonical_SMILES CCCN(CCC(=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)CCN(CCC)CCC)CCC

InChI 1/C32H44N4O4/c1-5-15-35(16-6-2)19-13-29(37)33-23-9-11-25-27(21-23)31(39)26-12-10-24(22-28(26)32(25)40)34-30(38)14-20-36(17-7-3)18-8-4/h9-12,21-22H,5-8,13-20H2,1-4H3,(H,33,37)(H,34,38)/f/h33-34H

InChI_3D 1S/C32H44N4O4/c1-5-15-35(16-6-2)19-13-29(37)33-23-9-11-25-27(21-23)31(39)26-12-10-24(22-28(26)32(25)40)34-30(38)14-20-36(17-7-3)18-8-4/h9-12,21-22H,5-8,13-20H2,1-4H3,(H,33,37)(H,34,38)

AuxInfo 1/1/N:17,18,19,20,23,24,25,26,3,4,1,2,21,22,29,30,31,32,27,28,5,6,11,12,7,8,9,10,15,16,14,13,33,34,35,36,39,40,38,37/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)/gE:(1,2)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;;;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s11s15;s12s16;s27s29s30;s28s31s32;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/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;-1.732,-.0025,0;6.0824,2.5078,0;-4.3237,-4.5061,0;-6.9282,-.0098,0;8.6833,7.0062,0;11.2785,2.5045,0;-2.5974,-.5037,0;6.9487,3.0073,0;-4.3252,-3.5061,0;-6.0615,-.5086,0;8.6827,6.0062,0;10.4128,3.0051,0;-3.4627,-1.0049,0;7.8151,3.5067,0;-4.3266,-2.5061,0;-5.1947,-1.0074,0;8.6821,5.0062,0;9.5471,3.5056,0;-.8653,-.5012,0;6.0817,1.5078,0;-4.328,-1.5061,0;8.6814,4.0062,0;2.5985,2.5123,0;2.6028,-1.4989,0;-1.7335,.9975,0;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;-3.8237,-4.5054,0;-4.8237,-4.5069,0;-4.323,-5.0061,0;-7.1776,-.4432,0;-6.6788,.4235,0;-7.3616,.2395,0;8.1833,7.0065,0;9.1833,7.0059,0;8.6837,7.5062,0;11.5288,2.9374,0;11.0283,2.0717,0;11.7114,2.2542,0;-2.3467,-.9363,0;-2.848,-.071,0;6.699,3.4405,0;7.1985,2.5741,0;-4.8252,-3.5069,0;-3.8252,-3.5054,0;-5.8121,-.0752,0;-6.3108,-.942,0;9.1827,6.0059,0;8.1827,6.0065,0;10.1626,2.5722,0;10.6631,3.4379,0;-3.2121,-1.4376,0;-3.7133,-.5723,0;7.5654,3.9399,0;8.0648,3.0736,0;-4.8266,-2.5069,0;-3.8266,-2.5054,0;-4.9453,-.574,0;-5.4441,-1.4407,0;9.1821,5.0059,0;8.1821,5.0065,0;9.2968,3.0728,0;9.7974,3.9385,0;-.8646,-1.0012,0;6.5146,1.2576,0;

Duplicates CHEMBL111785_m2_p0;CHEMBL1180021_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111785_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111785_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111785_m2_p0.sdf

Formula	C₃₂H₄₄N₄O₄
MW	548.72
InChIKey	NWGMIGUVKVPXLG-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	18
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	4.92
logP	5.5092
PSA	98.82
MR	161.464
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.47658
PM7_Total_Energy_ev	-6451.58367
PM7_Electronic_Energy_ev	-59735.92445
PM7_Dipole_Debye	1.4355
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-1.603
PM7_COSMO_Area_square_ang	624
PM7_COSMO_Volue_cubic_ang	698.67
PM7_Electron_Affinity_ev	1.603
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-5.297
PM7_Electronigativity_ev	5.297
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	3.7978084731997837
OPENEYE_Name	3-(dipropylamino)-~{N}-[6-[3-(dipropylamino)propanoylamino]-9,10-dioxo-2-anthryl]propanamide
SMILES	c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)CCN(CCC)CCC)NC(=O)CCN(CCC)CCC
Canonical_SMILES	CCCN(CCC(=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)CCN(CCC)CCC)CCC
InChI	1/C32H44N4O4/c1-5-15-35(16-6-2)19-13-29(37)33-23-9-11-25-27(21-23)31(39)26-12-10-24(22-28(26)32(25)40)34-30(38)14-20-36(17-7-3)18-8-4/h9-12,21-22H,5-8,13-20H2,1-4H3,(H,33,37)(H,34,38)/f/h33-34H
InChI_3D	1S/C32H44N4O4/c1-5-15-35(16-6-2)19-13-29(37)33-23-9-11-25-27(21-23)31(39)26-12-10-24(22-28(26)32(25)40)34-30(38)14-20-36(17-7-3)18-8-4/h9-12,21-22H,5-8,13-20H2,1-4H3,(H,33,37)(H,34,38)
AuxInfo	1/1/N:17,18,19,20,23,24,25,26,3,4,1,2,21,22,29,30,31,32,27,28,5,6,11,12,7,8,9,10,15,16,14,13,33,34,35,36,39,40,38,37/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)/gE:(1,2)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;;;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s11s15;s12s16;s27s29s30;s28s31s32;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/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;-1.732,-.0025,0;6.0824,2.5078,0;-4.3237,-4.5061,0;-6.9282,-.0098,0;8.6833,7.0062,0;11.2785,2.5045,0;-2.5974,-.5037,0;6.9487,3.0073,0;-4.3252,-3.5061,0;-6.0615,-.5086,0;8.6827,6.0062,0;10.4128,3.0051,0;-3.4627,-1.0049,0;7.8151,3.5067,0;-4.3266,-2.5061,0;-5.1947,-1.0074,0;8.6821,5.0062,0;9.5471,3.5056,0;-.8653,-.5012,0;6.0817,1.5078,0;-4.328,-1.5061,0;8.6814,4.0062,0;2.5985,2.5123,0;2.6028,-1.4989,0;-1.7335,.9975,0;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;-3.8237,-4.5054,0;-4.8237,-4.5069,0;-4.323,-5.0061,0;-7.1776,-.4432,0;-6.6788,.4235,0;-7.3616,.2395,0;8.1833,7.0065,0;9.1833,7.0059,0;8.6837,7.5062,0;11.5288,2.9374,0;11.0283,2.0717,0;11.7114,2.2542,0;-2.3467,-.9363,0;-2.848,-.071,0;6.699,3.4405,0;7.1985,2.5741,0;-4.8252,-3.5069,0;-3.8252,-3.5054,0;-5.8121,-.0752,0;-6.3108,-.942,0;9.1827,6.0059,0;8.1827,6.0065,0;10.1626,2.5722,0;10.6631,3.4379,0;-3.2121,-1.4376,0;-3.7133,-.5723,0;7.5654,3.9399,0;8.0648,3.0736,0;-4.8266,-2.5069,0;-3.8266,-2.5054,0;-4.9453,-.574,0;-5.4441,-1.4407,0;9.1821,5.0059,0;8.1821,5.0065,0;9.2968,3.0728,0;9.7974,3.9385,0;-.8646,-1.0012,0;6.5146,1.2576,0;
Duplicates	CHEMBL111785_m2_p0;CHEMBL1180021_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111785_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111785_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111785_m2_p0.sdf