CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106174_p7 (6481)

Formula C₃₁H₄₈N₅O₉

MW 634.75

InChIKey GNIDWLAPCWUBFN-OLLLILRSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 95

Number_Heavy_Atoms 45

Number_Rings 1

Number_Bonds 95

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.7

logP 1.7456

PSA 238.87

MR 168.315

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -432.58666

PM7_Total_Energy_ev -8047.5531

PM7_Electronic_Energy_ev -92153.75834

PM7_Dipole_Debye 56.81929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.738

PM7_LUMO_Energy_ev -0.394

PM7_COSMO_Area_square_ang 580.69

PM7_COSMO_Volue_cubic_ang 803.56

PM7_Electron_Affinity_ev 0.394

PM7_Ionization_Energy_ev 4.738

PM7_Energy_Gap_ev 4.344

PM7_Global_Hardness_ev 2.172

PM7_Global_Softness_ev 0.4604051565377532

PM7_Chemical_Potential_ev -2.566

PM7_Electronigativity_ev 2.566

PM7_Back_Donation_Energy_ev -0.543

PM7_Electrophilicity_ev 1.5157357274401473

OPENEYE_Name (4~{S})-4-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-5-[[(1~{S},2~{S})-1-[[(1~{S})-1-[[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoate

SMILES c1cc(ccc1CC(C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)[O-])NC(=O)C(C(C)C)[NH3+])O

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])CCC(=O)O)C

InChI 1/C31H49N5O9/c1-7-18(6)26(36-27(40)21(12-13-24(38)39)33-29(42)25(32)17(4)5)30(43)34-22(14-16(2)3)28(41)35-23(31(44)45)15-19-8-10-20(37)11-9-19/h8-11,16-18,21-23,25-26,37H,7,12-15,32H2,1-6H3,(H,33,42)(H,34,43)(H,35,41)(H,36,40)(H,38,39)(H,44,45)/p-1/fC31H48N5O9/h32-36H/q-1

InChI_3D 1S/C31H49N5O9/c1-7-18(6)26(36-27(40)21(12-13-24(38)39)33-29(42)25(32)17(4)5)30(43)34-22(14-16(2)3)28(41)35-23(31(44)45)15-19-8-10-20(37)11-9-19/h8-11,16-18,21-23,25-26,37H,7,12-15,32H2,1-6H3,(H,33,42)(H,34,43)(H,35,41)(H,36,40)(H,38,39)(H,44,45)/p+1/t18-,21-,22-,23-,25-,26-/m0/s1

AuxInfo 1/1/N:13,14,15,16,17,18,21,1,2,3,4,22,20,23,19,29,30,31,5,6,24,27,28,11,25,26,7,10,8,9,12,32,33,35,36,34,43,41,44,37,40,38,39,42,45/E:(2,3)(4,5)(8,9)(10,11)(38,39)(44,45)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;s5;s11;s13;s20;;s7s22;s8;s9;s10s23;s12s19;s14s15s23;s16s17s25;s18s21s26;s25;s8s24;s7s26;s9s27;s10s28;d7;d8;d9;d10;d11;d12;s6;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s36;s43;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.2321,-3.5981,0;6.0981,-5.0981,0;2.7321,-3.7321,0;1.5,-2.866,0;6.2321,-1.5981,0;-1,-2,0;2.7321,.2679,0;-.866,-4.9641,0;.866,-5.9641,0;5.0981,-7.0981,0;4.0981,-6.0981,0;3.7321,-1.7321,0;0,-1,0;6.2321,-2.5981,0;2.7321,-.7321,0;6.2321,-3.5981,0;.5,-4.5981,0;5.2321,-3.5981,0;6.0981,-6.0981,0;2.7321,-2.7321,0;1,-3.7321,0;0,-2,0;0,-5.4641,0;5.0981,-6.0981,0;2.7321,-1.7321,0;7.0981,-6.0981,0;5.2321,-4.5981,0;3.7321,-2.7321,0;1.866,-4.2321,0;1,-2,0;3.7321,-4.4641,0;6.9641,-4.5981,0;3.5981,-4.2321,0;2.5,-2.866,0;5.366,-1.0981,0;-1.5,-2.866,0;0,3.0104,0;7.0981,-1.0981,0;-1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2321,.2679,0;2.2321,.2679,0;2.7321,.7679,0;-.616,-4.5311,0;-1.116,-5.3971,0;-1.299,-4.7141,0;.616,-6.3971,0;1.116,-5.5311,0;1.299,-6.2141,0;5.5981,-7.0981,0;4.5981,-7.0981,0;5.0981,-7.5981,0;4.0981,-6.5981,0;4.0981,-5.5981,0;3.5981,-6.0981,0;3.7321,-2.2321,0;3.7321,-1.2321,0;4.2321,-1.7321,0;.5,-1,0;-.5,-1,0;5.7321,-2.5981,0;6.7321,-2.5981,0;2.2321,-.7321,0;3.2321,-.7321,0;6.2321,-4.0981,0;6.7321,-3.5981,0;.067,-4.3481,0;.933,-4.8481,0;5.2321,-3.0981,0;6.0981,-6.5981,0;2.2321,-2.7321,0;.567,-3.4821,0;0,-2.5,0;-.25,-5.8971,0;5.0981,-5.5981,0;2.2321,-1.7321,0;7.0981,-6.5981,0;7.0981,-5.5981,0;4.799,-4.8481,0;3.9821,-2.299,0;1.866,-4.7321,0;1.25,-1.567,0;-.433,3.2604,0;7.5981,-6.0981,0;

Duplicates CHEMBL106174_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106174_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106174_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106174_p7.sdf

Formula	C₃₁H₄₈N₅O₉
MW	634.75
InChIKey	GNIDWLAPCWUBFN-OLLLILRSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	95
Number_Heavy_Atoms	45
Number_Rings	1
Number_Bonds	95
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.7
logP	1.7456
PSA	238.87
MR	168.315
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-432.58666
PM7_Total_Energy_ev	-8047.5531
PM7_Electronic_Energy_ev	-92153.75834
PM7_Dipole_Debye	56.81929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.738
PM7_LUMO_Energy_ev	-0.394
PM7_COSMO_Area_square_ang	580.69
PM7_COSMO_Volue_cubic_ang	803.56
PM7_Electron_Affinity_ev	0.394
PM7_Ionization_Energy_ev	4.738
PM7_Energy_Gap_ev	4.344
PM7_Global_Hardness_ev	2.172
PM7_Global_Softness_ev	0.4604051565377532
PM7_Chemical_Potential_ev	-2.566
PM7_Electronigativity_ev	2.566
PM7_Back_Donation_Energy_ev	-0.543
PM7_Electrophilicity_ev	1.5157357274401473
OPENEYE_Name	(4~{S})-4-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-5-[[(1~{S},2~{S})-1-[[(1~{S})-1-[[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)[O-])NC(=O)C(C(C)C)[NH3+])O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])CCC(=O)O)C
InChI	1/C31H49N5O9/c1-7-18(6)26(36-27(40)21(12-13-24(38)39)33-29(42)25(32)17(4)5)30(43)34-22(14-16(2)3)28(41)35-23(31(44)45)15-19-8-10-20(37)11-9-19/h8-11,16-18,21-23,25-26,37H,7,12-15,32H2,1-6H3,(H,33,42)(H,34,43)(H,35,41)(H,36,40)(H,38,39)(H,44,45)/p-1/fC31H48N5O9/h32-36H/q-1
InChI_3D	1S/C31H49N5O9/c1-7-18(6)26(36-27(40)21(12-13-24(38)39)33-29(42)25(32)17(4)5)30(43)34-22(14-16(2)3)28(41)35-23(31(44)45)15-19-8-10-20(37)11-9-19/h8-11,16-18,21-23,25-26,37H,7,12-15,32H2,1-6H3,(H,33,42)(H,34,43)(H,35,41)(H,36,40)(H,38,39)(H,44,45)/p+1/t18-,21-,22-,23-,25-,26-/m0/s1
AuxInfo	1/1/N:13,14,15,16,17,18,21,1,2,3,4,22,20,23,19,29,30,31,5,6,24,27,28,11,25,26,7,10,8,9,12,32,33,35,36,34,43,41,44,37,40,38,39,42,45/E:(2,3)(4,5)(8,9)(10,11)(38,39)(44,45)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;s5;s11;s13;s20;;s7s22;s8;s9;s10s23;s12s19;s14s15s23;s16s17s25;s18s21s26;s25;s8s24;s7s26;s9s27;s10s28;d7;d8;d9;d10;d11;d12;s6;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s36;s43;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.2321,-3.5981,0;6.0981,-5.0981,0;2.7321,-3.7321,0;1.5,-2.866,0;6.2321,-1.5981,0;-1,-2,0;2.7321,.2679,0;-.866,-4.9641,0;.866,-5.9641,0;5.0981,-7.0981,0;4.0981,-6.0981,0;3.7321,-1.7321,0;0,-1,0;6.2321,-2.5981,0;2.7321,-.7321,0;6.2321,-3.5981,0;.5,-4.5981,0;5.2321,-3.5981,0;6.0981,-6.0981,0;2.7321,-2.7321,0;1,-3.7321,0;0,-2,0;0,-5.4641,0;5.0981,-6.0981,0;2.7321,-1.7321,0;7.0981,-6.0981,0;5.2321,-4.5981,0;3.7321,-2.7321,0;1.866,-4.2321,0;1,-2,0;3.7321,-4.4641,0;6.9641,-4.5981,0;3.5981,-4.2321,0;2.5,-2.866,0;5.366,-1.0981,0;-1.5,-2.866,0;0,3.0104,0;7.0981,-1.0981,0;-1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2321,.2679,0;2.2321,.2679,0;2.7321,.7679,0;-.616,-4.5311,0;-1.116,-5.3971,0;-1.299,-4.7141,0;.616,-6.3971,0;1.116,-5.5311,0;1.299,-6.2141,0;5.5981,-7.0981,0;4.5981,-7.0981,0;5.0981,-7.5981,0;4.0981,-6.5981,0;4.0981,-5.5981,0;3.5981,-6.0981,0;3.7321,-2.2321,0;3.7321,-1.2321,0;4.2321,-1.7321,0;.5,-1,0;-.5,-1,0;5.7321,-2.5981,0;6.7321,-2.5981,0;2.2321,-.7321,0;3.2321,-.7321,0;6.2321,-4.0981,0;6.7321,-3.5981,0;.067,-4.3481,0;.933,-4.8481,0;5.2321,-3.0981,0;6.0981,-6.5981,0;2.2321,-2.7321,0;.567,-3.4821,0;0,-2.5,0;-.25,-5.8971,0;5.0981,-5.5981,0;2.2321,-1.7321,0;7.0981,-6.5981,0;7.0981,-5.5981,0;4.799,-4.8481,0;3.9821,-2.299,0;1.866,-4.7321,0;1.25,-1.567,0;-.433,3.2604,0;7.5981,-6.0981,0;
Duplicates	CHEMBL106174_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106174_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106174_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106174_p7.sdf