CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105461_p7 (5667)

Formula C₃₁H₄₈N₅O₉

MW 634.75

InChIKey KEFXDIXCXOYVNK-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 -478.96018

PM7_Total_Energy_ev -8049.35223

PM7_Electronic_Energy_ev -96417.3589

PM7_Dipole_Debye 13.31612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.38

PM7_LUMO_Energy_ev 1.4

PM7_COSMO_Area_square_ang 554.48

PM7_COSMO_Volue_cubic_ang 777.03

PM7_Electron_Affinity_ev -1.4

PM7_Ionization_Energy_ev 6.38

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -2.49

PM7_Electronigativity_ev 2.49

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 0.7969280205655527

OPENEYE_Name (4~{S})-4-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-[[(1~{S})-1-carboxylato-2-methyl-propyl]amino]-5-oxo-pentanoate

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

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

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

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

AuxInfo 1/1/N:13,14,15,16,17,18,21,1,2,3,4,22,20,23,19,29,30,31,5,6,24,27,25,11,28,26,7,10,8,9,12,32,35,33,36,34,43,41,44,37,40,38,39,42,45/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;;s7s19;s8s23;s9;s10s22;s12;s14s15s23;s16s17s28;s18s21s26;s24;s7s25;s8s26;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;1,-2.75,0;1.134,-4.25,0;2.634,-6.116,0;4.5,-7.616,0;.5,-7.616,0;5.366,-9.8481,0;3.634,-3.116,0;-1.866,-3.25,0;-2.866,-4.25,0;3.134,-9.7141,0;3.5,-11.0801,0;3.634,-4.116,0;0,-1.75,0;1.5,-7.616,0;2.634,-3.116,0;2.5,-7.616,0;-.866,-4.25,0;1,-1.75,0;.134,-4.25,0;2.634,-5.116,0;3.5,-7.616,0;4.5,-9.3481,0;-1.866,-4.25,0;4,-10.2141,0;2.634,-4.116,0;2,-1.75,0;.134,-3.25,0;1.634,-5.116,0;3.5,-6.616,0;5,-8.482,0;1.866,-3.25,0;1.634,-3.384,0;1.768,-6.616,0;5,-6.75,0;0,-8.482,0;5.366,-10.8481,0;0,3.0104,0;0,-6.75,0;6.2321,-9.3481,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.634,-2.616,0;3.634,-3.616,0;4.134,-3.116,0;-1.366,-3.25,0;-2.366,-3.25,0;-1.866,-2.75,0;-2.866,-3.75,0;-2.866,-4.75,0;-3.366,-4.25,0;2.884,-10.1471,0;3.384,-9.2811,0;2.701,-9.4641,0;3.067,-10.8301,0;3.933,-11.3301,0;3.25,-11.5131,0;3.634,-3.616,0;3.634,-4.616,0;4.134,-4.116,0;0,-2.25,0;-.5,-1.75,0;1.5,-8.116,0;1.5,-7.116,0;2.134,-3.116,0;2.634,-2.616,0;2.5,-8.116,0;2.5,-7.116,0;-.866,-3.75,0;-.866,-4.75,0;1,-1.25,0;.134,-4.75,0;3.134,-5.116,0;3.5,-8.116,0;4.067,-9.0981,0;-1.866,-4.75,0;4.433,-10.4641,0;2.134,-4.116,0;2,-1.25,0;2,-2.25,0;-.299,-3,0;1.384,-5.549,0;3.933,-6.366,0;5.5,-8.482,0;-.433,3.2604,0;2.5,-1.75,0;

Duplicates CHEMBL105461_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105461_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105461_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105461_p7.sdf

Formula	C₃₁H₄₈N₅O₉
MW	634.75
InChIKey	KEFXDIXCXOYVNK-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	-478.96018
PM7_Total_Energy_ev	-8049.35223
PM7_Electronic_Energy_ev	-96417.3589
PM7_Dipole_Debye	13.31612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.38
PM7_LUMO_Energy_ev	1.4
PM7_COSMO_Area_square_ang	554.48
PM7_COSMO_Volue_cubic_ang	777.03
PM7_Electron_Affinity_ev	-1.4
PM7_Ionization_Energy_ev	6.38
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-2.49
PM7_Electronigativity_ev	2.49
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	0.7969280205655527
OPENEYE_Name	(4~{S})-4-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-[[(1~{S})-1-carboxylato-2-methyl-propyl]amino]-5-oxo-pentanoate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)CCC(=O)[O-])C(C)CC)CC(C)C)[NH3+])O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])CC(C)C)C
InChI	1/C31H49N5O9/c1-7-18(6)26(30(43)33-22(12-13-24(38)39)28(41)35-25(17(4)5)31(44)45)36-29(42)23(14-16(2)3)34-27(40)21(32)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,33,43)(H,34,40)(H,35,41)(H,36,42)(H,38,39)(H,44,45)/p-1/fC31H48N5O9/h32-36H/q-1
InChI_3D	1S/C31H49N5O9/c1-7-18(6)26(30(43)33-22(12-13-24(38)39)28(41)35-25(17(4)5)31(44)45)36-29(42)23(14-16(2)3)34-27(40)21(32)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,33,43)(H,34,40)(H,35,41)(H,36,42)(H,38,39)(H,44,45)/p+1/t18-,21-,22-,23-,25-,26-/m0/s1
AuxInfo	1/1/N:13,14,15,16,17,18,21,1,2,3,4,22,20,23,19,29,30,31,5,6,24,27,25,11,28,26,7,10,8,9,12,32,35,33,36,34,43,41,44,37,40,38,39,42,45/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;;s7s19;s8s23;s9;s10s22;s12;s14s15s23;s16s17s28;s18s21s26;s24;s7s25;s8s26;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;1,-2.75,0;1.134,-4.25,0;2.634,-6.116,0;4.5,-7.616,0;.5,-7.616,0;5.366,-9.8481,0;3.634,-3.116,0;-1.866,-3.25,0;-2.866,-4.25,0;3.134,-9.7141,0;3.5,-11.0801,0;3.634,-4.116,0;0,-1.75,0;1.5,-7.616,0;2.634,-3.116,0;2.5,-7.616,0;-.866,-4.25,0;1,-1.75,0;.134,-4.25,0;2.634,-5.116,0;3.5,-7.616,0;4.5,-9.3481,0;-1.866,-4.25,0;4,-10.2141,0;2.634,-4.116,0;2,-1.75,0;.134,-3.25,0;1.634,-5.116,0;3.5,-6.616,0;5,-8.482,0;1.866,-3.25,0;1.634,-3.384,0;1.768,-6.616,0;5,-6.75,0;0,-8.482,0;5.366,-10.8481,0;0,3.0104,0;0,-6.75,0;6.2321,-9.3481,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.634,-2.616,0;3.634,-3.616,0;4.134,-3.116,0;-1.366,-3.25,0;-2.366,-3.25,0;-1.866,-2.75,0;-2.866,-3.75,0;-2.866,-4.75,0;-3.366,-4.25,0;2.884,-10.1471,0;3.384,-9.2811,0;2.701,-9.4641,0;3.067,-10.8301,0;3.933,-11.3301,0;3.25,-11.5131,0;3.634,-3.616,0;3.634,-4.616,0;4.134,-4.116,0;0,-2.25,0;-.5,-1.75,0;1.5,-8.116,0;1.5,-7.116,0;2.134,-3.116,0;2.634,-2.616,0;2.5,-8.116,0;2.5,-7.116,0;-.866,-3.75,0;-.866,-4.75,0;1,-1.25,0;.134,-4.75,0;3.134,-5.116,0;3.5,-8.116,0;4.067,-9.0981,0;-1.866,-4.75,0;4.433,-10.4641,0;2.134,-4.116,0;2,-1.25,0;2,-2.25,0;-.299,-3,0;1.384,-5.549,0;3.933,-6.366,0;5.5,-8.482,0;-.433,3.2604,0;2.5,-1.75,0;
Duplicates	CHEMBL105461_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105461_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105461_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105461_p7.sdf