CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106427_s0_p0 (6773)

Formula C₃₀H₄₀N₈O₆

MW 608.7

InChIKey PUDBTUSTUQILKK-OBHYMBMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.2

logP 3.213

PSA 254.62

MR 162.891

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.77486

PM7_Total_Energy_ev -7487.3585

PM7_Electronic_Energy_ev -79064.92513

PM7_Dipole_Debye 5.27445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -2.156

PM7_COSMO_Area_square_ang 586.22

PM7_COSMO_Volue_cubic_ang 741.56

PM7_Electron_Affinity_ev 2.156

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 6.787

PM7_Global_Hardness_ev 3.3935

PM7_Global_Softness_ev 0.2946810078090467

PM7_Chemical_Potential_ev -5.5495

PM7_Electronigativity_ev 5.5495

PM7_Back_Donation_Energy_ev -0.848375

PM7_Electrophilicity_ev 4.537638168557536

OPENEYE_Name (2~{S})-2,6-diamino-~{N}-[2-[[4-[[2-[[(2~{S})-2,6-diaminohexanoyl]amino]acetyl]amino]-9,10-dioxo-1-anthryl]amino]-2-oxo-ethyl]hexanamide

SMILES c1ccc2c(c1)C(=O)c3c(c(ccc3NC(=O)CNC(=O)C(CCCCN)N)NC(=O)CNC(=O)C(CCCCN)N)C2=O

Canonical_SMILES NCCCC[C@@H](C(=O)NCC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)CNC(=O)[C@H](CCCCN)N)N

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)/f/h35-38H

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)/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:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.2067,-2.0022,0;5.2049,3.0164,0;6.0701,-4.5031,0;6.0666,5.5179,0;5.2056,-3.0022,0;5.2032,4.0164,0;6.067,-7.5031,0;6.0614,8.5179,0;6.066,-8.5031,0;6.0597,9.5179,0;6.0681,-6.5031,0;6.0632,7.5179,0;6.065,-9.5031,0;6.058,10.5179,0;6.0691,-5.5031,0;6.0649,6.5179,0;6.0639,-10.5031,0;6.0563,11.5179,0;7.0691,-5.5041,0;7.0649,6.5196,0;4.3412,-1.5013,0;4.3398,2.5149,0;5.2046,-4.0022,0;5.2015,5.0164,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0732,-1.5031,0;6.0718,2.5179,0;6.9367,-4.004,0;6.9335,5.0194,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;5.6486,1.2581,0;5.7056,-3.0027,0;4.7056,-3.0017,0;5.7032,4.0173,0;4.7032,4.0155,0;5.567,-7.5026,0;6.567,-7.5036,0;5.5614,8.517,0;6.5614,8.5187,0;6.566,-8.5036,0;5.566,-8.5026,0;5.5597,9.517,0;6.5597,9.5187,0;5.5681,-6.5026,0;6.5681,-6.5036,0;5.5632,7.517,0;6.5632,7.5188,0;6.565,-9.5036,0;5.565,-9.5026,0;5.558,10.517,0;6.558,10.5187,0;5.5691,-5.5026,0;5.5649,6.517,0;6.4967,-10.7535,0;5.6307,-10.7526,0;5.6228,11.7671,0;6.4888,11.7686,0;7.3195,-5.0714,0;7.3186,-5.9374,0;7.3156,6.087,0;7.3142,6.9531,0;3.9079,-1.7509,0;3.9063,2.7641,0;4.7713,-4.2517,0;4.768,5.2656,0;

Duplicates CHEMBL106427_s0_p0;CHEMBL107893_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106427_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106427_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106427_s0_p0.sdf

Formula	C₃₀H₄₀N₈O₆
MW	608.7
InChIKey	PUDBTUSTUQILKK-OBHYMBMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.2
logP	3.213
PSA	254.62
MR	162.891
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.77486
PM7_Total_Energy_ev	-7487.3585
PM7_Electronic_Energy_ev	-79064.92513
PM7_Dipole_Debye	5.27445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-2.156
PM7_COSMO_Area_square_ang	586.22
PM7_COSMO_Volue_cubic_ang	741.56
PM7_Electron_Affinity_ev	2.156
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	6.787
PM7_Global_Hardness_ev	3.3935
PM7_Global_Softness_ev	0.2946810078090467
PM7_Chemical_Potential_ev	-5.5495
PM7_Electronigativity_ev	5.5495
PM7_Back_Donation_Energy_ev	-0.848375
PM7_Electrophilicity_ev	4.537638168557536
OPENEYE_Name	(2~{S})-2,6-diamino-~{N}-[2-[[4-[[2-[[(2~{S})-2,6-diaminohexanoyl]amino]acetyl]amino]-9,10-dioxo-1-anthryl]amino]-2-oxo-ethyl]hexanamide
SMILES	c1ccc2c(c1)C(=O)c3c(c(ccc3NC(=O)CNC(=O)C(CCCCN)N)NC(=O)CNC(=O)C(CCCCN)N)C2=O
Canonical_SMILES	NCCCC[C@@H](C(=O)NCC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)CNC(=O)[C@H](CCCCN)N)N
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)/f/h35-38H
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)/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:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.2067,-2.0022,0;5.2049,3.0164,0;6.0701,-4.5031,0;6.0666,5.5179,0;5.2056,-3.0022,0;5.2032,4.0164,0;6.067,-7.5031,0;6.0614,8.5179,0;6.066,-8.5031,0;6.0597,9.5179,0;6.0681,-6.5031,0;6.0632,7.5179,0;6.065,-9.5031,0;6.058,10.5179,0;6.0691,-5.5031,0;6.0649,6.5179,0;6.0639,-10.5031,0;6.0563,11.5179,0;7.0691,-5.5041,0;7.0649,6.5196,0;4.3412,-1.5013,0;4.3398,2.5149,0;5.2046,-4.0022,0;5.2015,5.0164,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0732,-1.5031,0;6.0718,2.5179,0;6.9367,-4.004,0;6.9335,5.0194,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;5.6486,1.2581,0;5.7056,-3.0027,0;4.7056,-3.0017,0;5.7032,4.0173,0;4.7032,4.0155,0;5.567,-7.5026,0;6.567,-7.5036,0;5.5614,8.517,0;6.5614,8.5187,0;6.566,-8.5036,0;5.566,-8.5026,0;5.5597,9.517,0;6.5597,9.5187,0;5.5681,-6.5026,0;6.5681,-6.5036,0;5.5632,7.517,0;6.5632,7.5188,0;6.565,-9.5036,0;5.565,-9.5026,0;5.558,10.517,0;6.558,10.5187,0;5.5691,-5.5026,0;5.5649,6.517,0;6.4967,-10.7535,0;5.6307,-10.7526,0;5.6228,11.7671,0;6.4888,11.7686,0;7.3195,-5.0714,0;7.3186,-5.9374,0;7.3156,6.087,0;7.3142,6.9531,0;3.9079,-1.7509,0;3.9063,2.7641,0;4.7713,-4.2517,0;4.768,5.2656,0;
Duplicates	CHEMBL106427_s0_p0;CHEMBL107893_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106427_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106427_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106427_s0_p0.sdf