CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106427_s0_p7 (6774)

Formula C₃₀H₄₄N₈O₆

MW 612.73

InChIKey PUDBTUSTUQILKK-AISHLYFYNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.2

logP -2.4554

PSA 261.1

MR 167.922

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 572.51209

PM7_Total_Energy_ev -7507.36336

PM7_Electronic_Energy_ev -72368.30526

PM7_Dipole_Debye 29.94341

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.979

PM7_LUMO_Energy_ev -8.172

PM7_COSMO_Area_square_ang 657.36

PM7_COSMO_Volue_cubic_ang 734.14

PM7_Electron_Affinity_ev 8.172

PM7_Ionization_Energy_ev 14.979

PM7_Energy_Gap_ev 6.807

PM7_Global_Hardness_ev 3.4035

PM7_Global_Softness_ev 0.2938151902453357

PM7_Chemical_Potential_ev -11.5755

PM7_Electronigativity_ev 11.5755

PM7_Back_Donation_Energy_ev -0.850875

PM7_Electrophilicity_ev 19.684471903922432

OPENEYE_Name [(5~{S})-5-azaniumyl-6-[[2-[[4-[[2-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]acetyl]amino]-9,10-dioxo-1-anthryl]amino]-2-oxo-ethyl]amino]-6-oxo-hexyl]ammonium

SMILES c1ccc2c(c1)C(=O)c3c(c(ccc3NC(=O)CNC(=O)C(CCCC[NH3+])[NH3+])NC(=O)CNC(=O)C(CCCC[NH3+])[NH3+])C2=O

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)NCC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)CNC(=O)[C@H](CCCC[NH3+])[NH3+])[NH3+]

InChI 1/C30H40N8O6/c31-13-5-3-9-19(33)29(43)35-15-23(39)37-21-11-12-22(38-24(40)16-36-30(44)20(34)10-4-6-14-32)26-25(21)27(41)17-7-1-2-8-18(17)28(26)42/h1-2,7-8,11-12,19-20H,3-6,9-10,13-16,31-34H2,(H,35,43)(H,36,44)(H,37,39)(H,38,40)/p+4/fC30H44N8O6/h31-38H/q+4

InChI_3D 1S/C30H40N8O6/c31-13-5-3-9-19(33)29(43)35-15-23(39)37-21-11-12-22(38-24(40)16-36-30(44)20(34)10-4-6-14-32)26-25(21)27(41)17-7-1-2-8-18(17)28(26)42/h1-2,7-8,11-12,19-20H,3-6,9-10,13-16,31-34H2,(H,35,43)(H,36,44)(H,37,39)(H,38,40)/p+4/t19-,20-/m0/s1

AuxInfo 1/1/N:1,2,21,22,23,24,3,4,25,26,5,6,27,28,19,20,7,8,29,30,11,12,15,16,9,10,13,14,17,18,31,32,33,34,37,38,35,36,41,42,39,40,43,44/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)(41,42)(43,44)/gE:(1,2)(3,4)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s9;s5d9;s6d10;s7s9;s8s10;;;;;s15;s16;;;s21;s22;s21;s22;s23;s24;s17s25;s18s26;s27;s28;s29;s30;s11s15;s12s16;s17s19;s18s20;d13;d14;d15;d16;d17;d18;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s31;s32;s33;s34;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;5.2059,-2.7522,0;5.2049,3.0164,0;3.704,-4.6167,0;3.7017,4.8798,0;5.2049,-3.7522,0;5.2032,4.0164,0;2.7019,-6.6156,0;2.6982,6.8781,0;2.7009,-7.6156,0;2.6965,7.8781,0;2.7029,-5.6156,0;2.7,5.8781,0;2.6999,-8.6156,0;2.6948,8.8781,0;2.704,-4.6156,0;2.7017,4.8781,0;2.6988,-9.6156,0;2.6931,9.8781,0;2.705,-3.6156,0;2.7034,3.8781,0;4.3404,-2.2513,0;4.3398,2.5149,0;4.2049,-3.7512,0;4.2032,4.0147,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0724,-2.2531,0;6.0718,2.5179,0;4.2031,-5.4832,0;4.2002,5.7467,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;5.6486,1.2581,0;5.2044,-4.2522,0;5.7049,-3.7527,0;5.2023,4.5164,0;5.7032,4.0173,0;2.2019,-6.6151,0;3.2019,-6.6162,0;2.1982,6.8772,0;3.1982,6.879,0;3.2009,-7.6162,0;2.2009,-7.6151,0;3.1965,7.879,0;2.1965,7.8772,0;2.203,-5.6151,0;3.2029,-5.6162,0;2.2,5.8772,0;3.2,5.879,0;3.1999,-8.6162,0;2.1999,-8.6151,0;3.1948,8.879,0;2.1948,8.8772,0;2.204,-4.6151,0;2.2017,4.8772,0;3.1988,-9.6162,0;2.1988,-9.6151,0;3.1931,9.879,0;2.1931,9.8772,0;2.205,-3.6151,0;3.205,-3.6162,0;2.2034,3.8772,0;3.2034,3.879,0;3.9071,-2.5009,0;3.9063,2.7641,0;3.9553,-3.3179,0;3.954,3.5812,0;2.6983,-10.1156,0;2.6922,10.3781,0;2.7055,-3.1156,0;2.7043,3.3781,0;

Duplicates CHEMBL106427_s0_p7;CHEMBL107893_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106427_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106427_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106427_s0_p7.sdf

Formula	C₃₀H₄₄N₈O₆
MW	612.73
InChIKey	PUDBTUSTUQILKK-AISHLYFYNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.2
logP	-2.4554
PSA	261.1
MR	167.922
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	572.51209
PM7_Total_Energy_ev	-7507.36336
PM7_Electronic_Energy_ev	-72368.30526
PM7_Dipole_Debye	29.94341
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.979
PM7_LUMO_Energy_ev	-8.172
PM7_COSMO_Area_square_ang	657.36
PM7_COSMO_Volue_cubic_ang	734.14
PM7_Electron_Affinity_ev	8.172
PM7_Ionization_Energy_ev	14.979
PM7_Energy_Gap_ev	6.807
PM7_Global_Hardness_ev	3.4035
PM7_Global_Softness_ev	0.2938151902453357
PM7_Chemical_Potential_ev	-11.5755
PM7_Electronigativity_ev	11.5755
PM7_Back_Donation_Energy_ev	-0.850875
PM7_Electrophilicity_ev	19.684471903922432
OPENEYE_Name	[(5~{S})-5-azaniumyl-6-[[2-[[4-[[2-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]acetyl]amino]-9,10-dioxo-1-anthryl]amino]-2-oxo-ethyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc2c(c1)C(=O)c3c(c(ccc3NC(=O)CNC(=O)C(CCCC[NH3+])[NH3+])NC(=O)CNC(=O)C(CCCC[NH3+])[NH3+])C2=O
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)NCC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)CNC(=O)[C@H](CCCC[NH3+])[NH3+])[NH3+]
InChI	1/C30H40N8O6/c31-13-5-3-9-19(33)29(43)35-15-23(39)37-21-11-12-22(38-24(40)16-36-30(44)20(34)10-4-6-14-32)26-25(21)27(41)17-7-1-2-8-18(17)28(26)42/h1-2,7-8,11-12,19-20H,3-6,9-10,13-16,31-34H2,(H,35,43)(H,36,44)(H,37,39)(H,38,40)/p+4/fC30H44N8O6/h31-38H/q+4
InChI_3D	1S/C30H40N8O6/c31-13-5-3-9-19(33)29(43)35-15-23(39)37-21-11-12-22(38-24(40)16-36-30(44)20(34)10-4-6-14-32)26-25(21)27(41)17-7-1-2-8-18(17)28(26)42/h1-2,7-8,11-12,19-20H,3-6,9-10,13-16,31-34H2,(H,35,43)(H,36,44)(H,37,39)(H,38,40)/p+4/t19-,20-/m0/s1
AuxInfo	1/1/N:1,2,21,22,23,24,3,4,25,26,5,6,27,28,19,20,7,8,29,30,11,12,15,16,9,10,13,14,17,18,31,32,33,34,37,38,35,36,41,42,39,40,43,44/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)(41,42)(43,44)/gE:(1,2)(3,4)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s9;s5d9;s6d10;s7s9;s8s10;;;;;s15;s16;;;s21;s22;s21;s22;s23;s24;s17s25;s18s26;s27;s28;s29;s30;s11s15;s12s16;s17s19;s18s20;d13;d14;d15;d16;d17;d18;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s31;s32;s33;s34;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;5.2059,-2.7522,0;5.2049,3.0164,0;3.704,-4.6167,0;3.7017,4.8798,0;5.2049,-3.7522,0;5.2032,4.0164,0;2.7019,-6.6156,0;2.6982,6.8781,0;2.7009,-7.6156,0;2.6965,7.8781,0;2.7029,-5.6156,0;2.7,5.8781,0;2.6999,-8.6156,0;2.6948,8.8781,0;2.704,-4.6156,0;2.7017,4.8781,0;2.6988,-9.6156,0;2.6931,9.8781,0;2.705,-3.6156,0;2.7034,3.8781,0;4.3404,-2.2513,0;4.3398,2.5149,0;4.2049,-3.7512,0;4.2032,4.0147,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0724,-2.2531,0;6.0718,2.5179,0;4.2031,-5.4832,0;4.2002,5.7467,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;5.6486,1.2581,0;5.2044,-4.2522,0;5.7049,-3.7527,0;5.2023,4.5164,0;5.7032,4.0173,0;2.2019,-6.6151,0;3.2019,-6.6162,0;2.1982,6.8772,0;3.1982,6.879,0;3.2009,-7.6162,0;2.2009,-7.6151,0;3.1965,7.879,0;2.1965,7.8772,0;2.203,-5.6151,0;3.2029,-5.6162,0;2.2,5.8772,0;3.2,5.879,0;3.1999,-8.6162,0;2.1999,-8.6151,0;3.1948,8.879,0;2.1948,8.8772,0;2.204,-4.6151,0;2.2017,4.8772,0;3.1988,-9.6162,0;2.1988,-9.6151,0;3.1931,9.879,0;2.1931,9.8772,0;2.205,-3.6151,0;3.205,-3.6162,0;2.2034,3.8772,0;3.2034,3.879,0;3.9071,-2.5009,0;3.9063,2.7641,0;3.9553,-3.3179,0;3.954,3.5812,0;2.6983,-10.1156,0;2.6922,10.3781,0;2.7055,-3.1156,0;2.7043,3.3781,0;
Duplicates	CHEMBL106427_s0_p7;CHEMBL107893_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106427_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106427_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106427_s0_p7.sdf