CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106840 (7258)

Formula C₂₆H₃₇N₄O₁₄P

MW 660.57

InChIKey VRDNLJZEEVNRFF-HPGAQBSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 45

Number_Rings 1

Number_Bonds 82

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 18

HB_Donor 9

HB_Acceptor 13

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -3.12

logP 0.6935

PSA 304.87

MR 152.735

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -716.91391

PM7_Total_Energy_ev -8754.3298

PM7_Electronic_Energy_ev -96325.839

PM7_Dipole_Debye 1.83293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 527.17

PM7_COSMO_Volue_cubic_ang 747.85

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 3.2443134397912265

OPENEYE_Name (4~{S})-4-[[(2~{S})-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(1~{S})-1-(carboxymethyl)-3-[[(1~{S})-1-carboxy-2-methyl-propyl]amino]-3-oxo-propyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)O)C(C)C)CC(=O)O)CCC(=O)O)NC(=O)C)OP(=O)(O)O

Canonical_SMILES OC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)CC(=O)O)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C

InChI 1/C26H37N4O14P/c1-13(2)23(26(39)40)30-20(32)11-16(12-22(35)36)28-24(37)18(8-9-21(33)34)29-25(38)19(27-14(3)31)10-15-4-6-17(7-5-15)44-45(41,42)43/h4-7,13,16,18-19,23H,8-12H2,1-3H3,(H,27,31)(H,28,37)(H,29,38)(H,30,32)(H,33,34)(H,35,36)(H,39,40)(H2,41,42,43)/f/h27-30,33,35,39,41-42H

InChI_3D 1S/C26H37N4O14P/c1-13(2)23(26(39)40)30-20(32)11-16(12-22(35)36)28-24(37)18(8-9-21(33)34)29-25(38)19(27-14(3)31)10-15-4-6-17(7-5-15)44-45(41,42)43/h4-7,13,16,18-19,23H,8-12H2,1-3H3,(H,27,31)(H,28,37)(H,29,38)(H,30,32)(H,33,34)(H,35,36)(H,39,40)(H2,41,42,43)/t16-,18-,19-,23-/m0/s1

AuxInfo 1/1/N:15,16,14,1,2,3,4,21,19,17,18,20,25,7,5,26,6,23,22,8,11,12,24,10,9,13,27,30,28,29,31,32,35,39,36,40,34,33,37,41,38,42,43,44,45/E:(1,2)(4,5)(6,7)(33,34)(35,36)(39,40)(41,42,43)/F:15,16,14,1,2,3,4,21,19,17,18,20,25,7,5,26,6,23,22,8,11,12,24,10,9,13,27,30,28,29,31,32,39,35,40,36,34,33,41,37,42,43,38,44,45/E:(1,2)(4,5)(6,7)(41,42)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s7;;;s5;s8;s11;s12;s19;s9s17;s10s21;s13;s15s16s24;s18s20;s7s22;s9s23;s8s24;s10s26;d7;d8;d9;d10;d11;d12;d13;;s11;s12;s13;;;s6;d38s42s43s44;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s39;s40;s41;s42;s43;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-.2679,-7,0;0,-3,0;.866,-5.5,0;3.866,-4.5,0;3.7321,-7,0;-1.134,-9.232,0;-2.5,-2.866,0;.732,-10.4641,0;1.0981,-9.0981,0;0,-1,0;.7321,-7,0;2.866,-4.5,0;2.7321,-7,0;1.866,-4.5,0;0,-2,0;.866,-4.5,0;-.268,-8.732,0;.232,-9.5981,0;1.7321,-7,0;-1,-2,0;.866,-3.5,0;-.768,-7.866,0;1.7321,-6,0;-1,-3.7321,0;-.7679,-6.134,0;-.866,-3.5,0;0,-6,0;4.366,-5.366,0;4.2321,-6.134,0;-1.134,-10.232,0;-1.7321,4.7604,0;4.366,-3.634,0;4.2321,-7.866,0;-2,-8.732,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.299,-10.7141,0;.982,-10.8971,0;1.1651,-10.2141,0;.8481,-8.6651,0;1.3481,-9.5311,0;1.5311,-8.8481,0;.5,-1,0;-.5,-1,0;.7321,-7.5,0;.7321,-6.5,0;2.866,-5,0;2.866,-4,0;2.7321,-7.5,0;2.7321,-6.5,0;1.866,-5,0;1.866,-4,0;.5,-2,0;.366,-4.5,0;.1651,-8.482,0;-.201,-9.8481,0;1.7321,-7.5,0;-1.25,-1.567,0;1.299,-3.25,0;-1.268,-7.866,0;2.1651,-5.75,0;4.866,-3.634,0;4.7321,-7.866,0;-2.433,-8.982,0;-.616,5.5594,0;-1.866,3.3944,0;

Duplicates CHEMBL106840

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106840.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106840.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106840.sdf

Formula	C₂₆H₃₇N₄O₁₄P
MW	660.57
InChIKey	VRDNLJZEEVNRFF-HPGAQBSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	45
Number_Rings	1
Number_Bonds	82
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	18
HB_Donor	9
HB_Acceptor	13
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-3.12
logP	0.6935
PSA	304.87
MR	152.735
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-716.91391
PM7_Total_Energy_ev	-8754.3298
PM7_Electronic_Energy_ev	-96325.839
PM7_Dipole_Debye	1.83293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	527.17
PM7_COSMO_Volue_cubic_ang	747.85
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	3.2443134397912265
OPENEYE_Name	(4~{S})-4-[[(2~{S})-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(1~{S})-1-(carboxymethyl)-3-[[(1~{S})-1-carboxy-2-methyl-propyl]amino]-3-oxo-propyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)O)C(C)C)CC(=O)O)CCC(=O)O)NC(=O)C)OP(=O)(O)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)CC(=O)O)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C
InChI	1/C26H37N4O14P/c1-13(2)23(26(39)40)30-20(32)11-16(12-22(35)36)28-24(37)18(8-9-21(33)34)29-25(38)19(27-14(3)31)10-15-4-6-17(7-5-15)44-45(41,42)43/h4-7,13,16,18-19,23H,8-12H2,1-3H3,(H,27,31)(H,28,37)(H,29,38)(H,30,32)(H,33,34)(H,35,36)(H,39,40)(H2,41,42,43)/f/h27-30,33,35,39,41-42H
InChI_3D	1S/C26H37N4O14P/c1-13(2)23(26(39)40)30-20(32)11-16(12-22(35)36)28-24(37)18(8-9-21(33)34)29-25(38)19(27-14(3)31)10-15-4-6-17(7-5-15)44-45(41,42)43/h4-7,13,16,18-19,23H,8-12H2,1-3H3,(H,27,31)(H,28,37)(H,29,38)(H,30,32)(H,33,34)(H,35,36)(H,39,40)(H2,41,42,43)/t16-,18-,19-,23-/m0/s1
AuxInfo	1/1/N:15,16,14,1,2,3,4,21,19,17,18,20,25,7,5,26,6,23,22,8,11,12,24,10,9,13,27,30,28,29,31,32,35,39,36,40,34,33,37,41,38,42,43,44,45/E:(1,2)(4,5)(6,7)(33,34)(35,36)(39,40)(41,42,43)/F:15,16,14,1,2,3,4,21,19,17,18,20,25,7,5,26,6,23,22,8,11,12,24,10,9,13,27,30,28,29,31,32,39,35,40,36,34,33,41,37,42,43,38,44,45/E:(1,2)(4,5)(6,7)(41,42)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s7;;;s5;s8;s11;s12;s19;s9s17;s10s21;s13;s15s16s24;s18s20;s7s22;s9s23;s8s24;s10s26;d7;d8;d9;d10;d11;d12;d13;;s11;s12;s13;;;s6;d38s42s43s44;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s39;s40;s41;s42;s43;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-.2679,-7,0;0,-3,0;.866,-5.5,0;3.866,-4.5,0;3.7321,-7,0;-1.134,-9.232,0;-2.5,-2.866,0;.732,-10.4641,0;1.0981,-9.0981,0;0,-1,0;.7321,-7,0;2.866,-4.5,0;2.7321,-7,0;1.866,-4.5,0;0,-2,0;.866,-4.5,0;-.268,-8.732,0;.232,-9.5981,0;1.7321,-7,0;-1,-2,0;.866,-3.5,0;-.768,-7.866,0;1.7321,-6,0;-1,-3.7321,0;-.7679,-6.134,0;-.866,-3.5,0;0,-6,0;4.366,-5.366,0;4.2321,-6.134,0;-1.134,-10.232,0;-1.7321,4.7604,0;4.366,-3.634,0;4.2321,-7.866,0;-2,-8.732,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.299,-10.7141,0;.982,-10.8971,0;1.1651,-10.2141,0;.8481,-8.6651,0;1.3481,-9.5311,0;1.5311,-8.8481,0;.5,-1,0;-.5,-1,0;.7321,-7.5,0;.7321,-6.5,0;2.866,-5,0;2.866,-4,0;2.7321,-7.5,0;2.7321,-6.5,0;1.866,-5,0;1.866,-4,0;.5,-2,0;.366,-4.5,0;.1651,-8.482,0;-.201,-9.8481,0;1.7321,-7.5,0;-1.25,-1.567,0;1.299,-3.25,0;-1.268,-7.866,0;2.1651,-5.75,0;4.866,-3.634,0;4.7321,-7.866,0;-2.433,-8.982,0;-.616,5.5594,0;-1.866,3.3944,0;
Duplicates	CHEMBL106840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106840.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106840.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106840.sdf