CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111785_m2_p7 (12876)

Formula C₃₂H₄₆N₄O₄

MW 550.74

InChIKey NWGMIGUVKVPXLG-YSJBHLHSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 86

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 18

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 4.92

logP 2.675

PSA 101.22

MR 163.98

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.89881

PM7_Total_Energy_ev -6465.19668

PM7_Electronic_Energy_ev -60625.3921

PM7_Dipole_Debye 0.21668

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.912

PM7_LUMO_Energy_ev -4.907

PM7_COSMO_Area_square_ang 626.59

PM7_COSMO_Volue_cubic_ang 703.78

PM7_Electron_Affinity_ev 4.907

PM7_Ionization_Energy_ev 12.912

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -8.9095

PM7_Electronigativity_ev 8.9095

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 9.916201155527794

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

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

Canonical_SMILES CCC[NH+](CCC(=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)CC[NH+](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)/p+2/fC32H46N4O4/h33-36H/q+2

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)/p+2

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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;/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;-5.8317,1.0898,0;-2.8243,-4.1021,0;10.1798,1.4071,0;7.1831,6.6052,0;-2.5974,-.5037,0;6.9487,3.0073,0;-5.3305,.2245,0;-3.3255,-3.2368,0;9.6803,2.2735,0;7.6825,5.7389,0;-3.4627,-1.0049,0;7.8151,3.5067,0;-4.8292,-.6408,0;-3.8268,-2.3715,0;9.1809,3.1398,0;8.182,4.8725,0;-.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;-5.399,1.3404,0;-6.2643,.8392,0;-6.0823,1.5225,0;-3.257,-4.3527,0;-2.5737,-4.5347,0;-2.3916,-3.8515,0;10.6129,1.6569,0;9.7466,1.1574,0;10.4295,.974,0;7.6163,6.8549,0;6.7499,6.3555,0;6.9334,7.0384,0;-2.848,-.071,0;-2.3467,-.9363,0;6.699,3.4405,0;7.1985,2.5741,0;-5.7631,-.0261,0;-4.8978,.4751,0;-3.7582,-3.4874,0;-2.8929,-2.9862,0;10.1135,2.5232,0;9.2471,2.0238,0;7.2494,5.4892,0;8.1157,5.9886,0;-3.7133,-.5723,0;-3.2121,-1.4376,0;7.5654,3.9399,0;8.0648,3.0736,0;-5.2619,-.8914,0;-4.3966,-.3902,0;-3.3941,-2.1208,0;-4.2594,-2.6221,0;9.614,3.3896,0;8.7477,2.8901,0;7.7488,4.6228,0;8.6151,5.1223,0;-.8646,-1.0012,0;6.5146,1.2576,0;-4.7606,-1.7568,0;9.1146,4.2559,0;

Duplicates CHEMBL111785_m2_p7;CHEMBL1180021_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111785_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111785_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111785_m2_p7.sdf

Formula	C₃₂H₄₆N₄O₄
MW	550.74
InChIKey	NWGMIGUVKVPXLG-YSJBHLHSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	86
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	18
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	4.92
logP	2.675
PSA	101.22
MR	163.98
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.89881
PM7_Total_Energy_ev	-6465.19668
PM7_Electronic_Energy_ev	-60625.3921
PM7_Dipole_Debye	0.21668
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.912
PM7_LUMO_Energy_ev	-4.907
PM7_COSMO_Area_square_ang	626.59
PM7_COSMO_Volue_cubic_ang	703.78
PM7_Electron_Affinity_ev	4.907
PM7_Ionization_Energy_ev	12.912
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-8.9095
PM7_Electronigativity_ev	8.9095
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	9.916201155527794
OPENEYE_Name	[3-[[6-[3-(dipropylammonio)propanoylamino]-9,10-dioxo-2-anthryl]amino]-3-oxo-propyl]-dipropyl-ammonium
SMILES	c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)CC[NH+](CCC)CCC)NC(=O)CC[NH+](CCC)CCC
Canonical_SMILES	CCC[NH+](CCC(=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)CC[NH+](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)/p+2/fC32H46N4O4/h33-36H/q+2
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)/p+2
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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;/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;-5.8317,1.0898,0;-2.8243,-4.1021,0;10.1798,1.4071,0;7.1831,6.6052,0;-2.5974,-.5037,0;6.9487,3.0073,0;-5.3305,.2245,0;-3.3255,-3.2368,0;9.6803,2.2735,0;7.6825,5.7389,0;-3.4627,-1.0049,0;7.8151,3.5067,0;-4.8292,-.6408,0;-3.8268,-2.3715,0;9.1809,3.1398,0;8.182,4.8725,0;-.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;-5.399,1.3404,0;-6.2643,.8392,0;-6.0823,1.5225,0;-3.257,-4.3527,0;-2.5737,-4.5347,0;-2.3916,-3.8515,0;10.6129,1.6569,0;9.7466,1.1574,0;10.4295,.974,0;7.6163,6.8549,0;6.7499,6.3555,0;6.9334,7.0384,0;-2.848,-.071,0;-2.3467,-.9363,0;6.699,3.4405,0;7.1985,2.5741,0;-5.7631,-.0261,0;-4.8978,.4751,0;-3.7582,-3.4874,0;-2.8929,-2.9862,0;10.1135,2.5232,0;9.2471,2.0238,0;7.2494,5.4892,0;8.1157,5.9886,0;-3.7133,-.5723,0;-3.2121,-1.4376,0;7.5654,3.9399,0;8.0648,3.0736,0;-5.2619,-.8914,0;-4.3966,-.3902,0;-3.3941,-2.1208,0;-4.2594,-2.6221,0;9.614,3.3896,0;8.7477,2.8901,0;7.7488,4.6228,0;8.6151,5.1223,0;-.8646,-1.0012,0;6.5146,1.2576,0;-4.7606,-1.7568,0;9.1146,4.2559,0;
Duplicates	CHEMBL111785_m2_p7;CHEMBL1180021_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111785_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111785_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111785_m2_p7.sdf