CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109358_s0 (10043)

Formula C₂₇H₃₇N₂O₆P

MW 516.57

InChIKey WRARKZOMOGNDCB-SHPKAOBJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 4.7024

PSA 131.61

MR 141.845

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.99427

PM7_Total_Energy_ev -6138.52142

PM7_Electronic_Energy_ev -61521.33918

PM7_Dipole_Debye 6.62377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.509

PM7_LUMO_Energy_ev 0.095

PM7_COSMO_Area_square_ang 492.83

PM7_COSMO_Volue_cubic_ang 646.32

PM7_Electron_Affinity_ev -0.095

PM7_Ionization_Energy_ev 8.509

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.207

PM7_Electronigativity_ev 4.207

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.057048930729893

OPENEYE_Name (3-methoxy-3-oxo-propyl)-[(2~{S})-2-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-4-phenyl-butyl]phosphinic acid

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)CP(=O)(CCC(=O)OC)O

Canonical_SMILES COC(=O)CC[P@](=O)(C[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1)O

InChI 1/C27H37N2O6P/c1-20(2)18-24(27(32)28-23-12-8-5-9-13-23)29-26(31)22(15-14-21-10-6-4-7-11-21)19-36(33,34)17-16-25(30)35-3/h4-13,20,22,24H,14-19H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)/f/h28-29,33H

InChI_3D 1S/C27H37N2O6P/c1-20(2)18-24(27(32)28-23-12-8-5-9-13-23)29-26(31)22(15-14-21-10-6-4-7-11-21)19-36(33,34)17-16-25(30)35-3/h4-13,20,22,24H,14-19H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)/t22-,24+/m1/s1

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,6,7,8,9,10,19,21,20,23,22,24,27,11,25,12,26,15,13,14,28,29,32,30,31,33,34,35,36/E:(1,2)(6,7)(8,9)(10,11)(12,13)(33,34)/F:16,17,18,1,2,3,4,5,6,7,8,9,10,19,21,20,23,22,24,27,11,25,12,26,15,13,14,28,29,32,30,31,34,33,35,36/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s15;s19;;s20;;s13s21s24;s14s22;s16s17s22;s12s14;s13s26;d13;d14;d15;;;s15s18;s23s24d33s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s34;/rC:;3.366,10.3868,0;-.8675,.4975,0;.8675,.4975,0;2.4985,9.8893,0;4.2335,9.8893,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,8.8841,0;4.2335,8.8841,0;0,2.0104,0;3.366,8.3764,0;1,5.0104,0;2.5,6.8764,0;-5,5.0104,0;3.5,3.8764,0;2.5,2.8764,0;-6.5,4.1444,0;0,3.0104,0;-4,5.0104,0;0,4.0104,0;2.5,4.8764,0;-3,5.0104,0;-1,5.0104,0;0,5.0104,0;2.5,5.8764,0;2.5,3.8764,0;3.366,7.3764,0;1.5,5.8764,0;1.5,4.1444,0;1.634,7.3764,0;-5.5,5.8764,0;-2,6.0104,0;-2,4.0104,0;-5.5,4.1444,0;-2,5.0104,0;0,-.5,0;3.366,10.8868,0;-1.3001,.2469,0;1.3001,.2469,0;2.0659,10.14,0;4.6662,10.14,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0648,8.6354,0;4.6673,8.6354,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;2,2.8764,0;3,2.8764,0;2.5,2.3764,0;-6.5,3.6444,0;-6.5,4.6444,0;-7,4.1444,0;-.5,3.0104,0;.5,3.0104,0;-4,5.5104,0;-4,4.5104,0;.5,4.0104,0;-.5,4.0104,0;3,4.8764,0;2,4.8764,0;-3,5.5104,0;-3,4.5104,0;-1,4.5104,0;-1,5.5104,0;0,5.5104,0;3,5.8764,0;2,3.8764,0;3.799,7.1264,0;1.25,6.3094,0;-1.567,3.7604,0;

Duplicates CHEMBL109358_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109358_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109358_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109358_s0.sdf

Formula	C₂₇H₃₇N₂O₆P
MW	516.57
InChIKey	WRARKZOMOGNDCB-SHPKAOBJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	4.7024
PSA	131.61
MR	141.845
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.99427
PM7_Total_Energy_ev	-6138.52142
PM7_Electronic_Energy_ev	-61521.33918
PM7_Dipole_Debye	6.62377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.509
PM7_LUMO_Energy_ev	0.095
PM7_COSMO_Area_square_ang	492.83
PM7_COSMO_Volue_cubic_ang	646.32
PM7_Electron_Affinity_ev	-0.095
PM7_Ionization_Energy_ev	8.509
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.207
PM7_Electronigativity_ev	4.207
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.057048930729893
OPENEYE_Name	(3-methoxy-3-oxo-propyl)-[(2~{S})-2-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-4-phenyl-butyl]phosphinic acid
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)CP(=O)(CCC(=O)OC)O
Canonical_SMILES	COC(=O)CC[P@](=O)(C[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1)O
InChI	1/C27H37N2O6P/c1-20(2)18-24(27(32)28-23-12-8-5-9-13-23)29-26(31)22(15-14-21-10-6-4-7-11-21)19-36(33,34)17-16-25(30)35-3/h4-13,20,22,24H,14-19H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)/f/h28-29,33H
InChI_3D	1S/C27H37N2O6P/c1-20(2)18-24(27(32)28-23-12-8-5-9-13-23)29-26(31)22(15-14-21-10-6-4-7-11-21)19-36(33,34)17-16-25(30)35-3/h4-13,20,22,24H,14-19H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)/t22-,24+/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,6,7,8,9,10,19,21,20,23,22,24,27,11,25,12,26,15,13,14,28,29,32,30,31,33,34,35,36/E:(1,2)(6,7)(8,9)(10,11)(12,13)(33,34)/F:16,17,18,1,2,3,4,5,6,7,8,9,10,19,21,20,23,22,24,27,11,25,12,26,15,13,14,28,29,32,30,31,34,33,35,36/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s15;s19;;s20;;s13s21s24;s14s22;s16s17s22;s12s14;s13s26;d13;d14;d15;;;s15s18;s23s24d33s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s34;/rC:;3.366,10.3868,0;-.8675,.4975,0;.8675,.4975,0;2.4985,9.8893,0;4.2335,9.8893,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,8.8841,0;4.2335,8.8841,0;0,2.0104,0;3.366,8.3764,0;1,5.0104,0;2.5,6.8764,0;-5,5.0104,0;3.5,3.8764,0;2.5,2.8764,0;-6.5,4.1444,0;0,3.0104,0;-4,5.0104,0;0,4.0104,0;2.5,4.8764,0;-3,5.0104,0;-1,5.0104,0;0,5.0104,0;2.5,5.8764,0;2.5,3.8764,0;3.366,7.3764,0;1.5,5.8764,0;1.5,4.1444,0;1.634,7.3764,0;-5.5,5.8764,0;-2,6.0104,0;-2,4.0104,0;-5.5,4.1444,0;-2,5.0104,0;0,-.5,0;3.366,10.8868,0;-1.3001,.2469,0;1.3001,.2469,0;2.0659,10.14,0;4.6662,10.14,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0648,8.6354,0;4.6673,8.6354,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;2,2.8764,0;3,2.8764,0;2.5,2.3764,0;-6.5,3.6444,0;-6.5,4.6444,0;-7,4.1444,0;-.5,3.0104,0;.5,3.0104,0;-4,5.5104,0;-4,4.5104,0;.5,4.0104,0;-.5,4.0104,0;3,4.8764,0;2,4.8764,0;-3,5.5104,0;-3,4.5104,0;-1,4.5104,0;-1,5.5104,0;0,5.5104,0;3,5.8764,0;2,3.8764,0;3.799,7.1264,0;1.25,6.3094,0;-1.567,3.7604,0;
Duplicates	CHEMBL109358_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109358_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109358_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109358_s0.sdf