CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109671_s0 (10407)

Formula C₃₄H₄₄N₃O₅P

MW 605.71

InChIKey XPMZVZSLPMEDJA-FSYAGOCDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.23

logP 6.2792

PSA 134.41

MR 172.855

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.6475

PM7_Total_Energy_ev -6983.82853

PM7_Electronic_Energy_ev -77412.55035

PM7_Dipole_Debye 7.12377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev 0.063

PM7_COSMO_Area_square_ang 575.4

PM7_COSMO_Volue_cubic_ang 772.81

PM7_Electron_Affinity_ev -0.063

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -4.2155

PM7_Electronigativity_ev 4.2155

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 2.076713830781816

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

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)CP(=O)(CCC(=O)NCCc3ccccc3)O

Canonical_SMILES O=C(CC[P@](=O)(C[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1)O)NCCc1ccccc1

InChI 1/C34H44N3O5P/c1-26(2)24-31(34(40)36-30-16-10-5-11-17-30)37-33(39)29(19-18-27-12-6-3-7-13-27)25-43(41,42)23-21-32(38)35-22-20-28-14-8-4-9-15-28/h3-17,26,29,31H,18-25H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/f/h35-37,41H

InChI_3D 1S/C34H44N3O5P/c1-26(2)24-31(34(40)36-30-16-10-5-11-17-30)37-33(39)29(19-18-27-12-6-3-7-13-27)25-43(41,42)23-21-32(38)35-22-20-28-14-8-4-9-15-28/h3-17,26,29,31H,18-25H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/t29-,31+/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,27,25,26,29,30,28,31,34,16,17,32,18,33,19,20,21,36,35,37,38,39,40,41,42,43/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(41,42)/F:22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,27,25,26,29,30,28,31,34,16,17,32,18,33,19,20,21,36,35,37,38,39,40,42,41,43/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s17;s19;s24;;s25;s26;;s20s27s31;s21s28;s22s23s28;s18s21;s19s29;s20s33;d19;d20;d21;;;s30s31d41s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s42;/rC:;-10.5104,4.1444,0;3.366,10.3868,0;-.8675,.4975,0;.8675,.4975,0;-10.0129,5.0119,0;-10.0129,3.2769,0;2.4985,9.8893,0;4.2335,9.8893,0;-.8675,1.5027,0;.8675,1.5027,0;-9.0077,5.0119,0;-9.0077,3.2769,0;2.4985,8.8841,0;4.2335,8.8841,0;0,2.0104,0;-8.5,4.1444,0;3.366,8.3764,0;-5,5.0104,0;1,5.0104,0;2.5,6.8764,0;3.5,3.8764,0;2.5,2.8764,0;0,3.0104,0;-7.5,4.1444,0;-4,5.0104,0;0,4.0104,0;2.5,4.8764,0;-6.5,4.1444,0;-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;-5.5,4.1444,0;1.5,5.8764,0;-5.5,5.8764,0;1.5,4.1444,0;1.634,7.3764,0;-2,6.0104,0;-2,4.0104,0;-2,5.0104,0;0,-.5,0;-11.0104,4.1444,0;3.366,10.8868,0;-1.3001,.2469,0;1.3001,.2469,0;-10.2635,5.4445,0;-10.2635,2.8442,0;2.0659,10.14,0;4.6662,10.14,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.759,5.4456,0;-8.759,2.8431,0;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;.5,3.0104,0;-.5,3.0104,0;-7.5,4.6444,0;-7.5,3.6444,0;-4,5.5104,0;-4,4.5104,0;-.5,4.0104,0;.5,4.0104,0;3,4.8764,0;2,4.8764,0;-6.5,4.6444,0;-6.5,3.6444,0;-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;-5.25,3.7114,0;1.25,6.3094,0;-1.567,3.7604,0;

Duplicates CHEMBL109671_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109671_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109671_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109671_s0.sdf

Formula	C₃₄H₄₄N₃O₅P
MW	605.71
InChIKey	XPMZVZSLPMEDJA-FSYAGOCDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.23
logP	6.2792
PSA	134.41
MR	172.855
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.6475
PM7_Total_Energy_ev	-6983.82853
PM7_Electronic_Energy_ev	-77412.55035
PM7_Dipole_Debye	7.12377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	0.063
PM7_COSMO_Area_square_ang	575.4
PM7_COSMO_Volue_cubic_ang	772.81
PM7_Electron_Affinity_ev	-0.063
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-4.2155
PM7_Electronigativity_ev	4.2155
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	2.076713830781816
OPENEYE_Name	[(2~{S})-2-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-4-phenyl-butyl]-[3-oxo-3-(2-phenylethylamino)propyl]phosphinic acid
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)CP(=O)(CCC(=O)NCCc3ccccc3)O
Canonical_SMILES	O=C(CC[P@](=O)(C[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1)O)NCCc1ccccc1
InChI	1/C34H44N3O5P/c1-26(2)24-31(34(40)36-30-16-10-5-11-17-30)37-33(39)29(19-18-27-12-6-3-7-13-27)25-43(41,42)23-21-32(38)35-22-20-28-14-8-4-9-15-28/h3-17,26,29,31H,18-25H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/f/h35-37,41H
InChI_3D	1S/C34H44N3O5P/c1-26(2)24-31(34(40)36-30-16-10-5-11-17-30)37-33(39)29(19-18-27-12-6-3-7-13-27)25-43(41,42)23-21-32(38)35-22-20-28-14-8-4-9-15-28/h3-17,26,29,31H,18-25H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/t29-,31+/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,27,25,26,29,30,28,31,34,16,17,32,18,33,19,20,21,36,35,37,38,39,40,41,42,43/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(41,42)/F:22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,27,25,26,29,30,28,31,34,16,17,32,18,33,19,20,21,36,35,37,38,39,40,42,41,43/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s17;s19;s24;;s25;s26;;s20s27s31;s21s28;s22s23s28;s18s21;s19s29;s20s33;d19;d20;d21;;;s30s31d41s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s42;/rC:;-10.5104,4.1444,0;3.366,10.3868,0;-.8675,.4975,0;.8675,.4975,0;-10.0129,5.0119,0;-10.0129,3.2769,0;2.4985,9.8893,0;4.2335,9.8893,0;-.8675,1.5027,0;.8675,1.5027,0;-9.0077,5.0119,0;-9.0077,3.2769,0;2.4985,8.8841,0;4.2335,8.8841,0;0,2.0104,0;-8.5,4.1444,0;3.366,8.3764,0;-5,5.0104,0;1,5.0104,0;2.5,6.8764,0;3.5,3.8764,0;2.5,2.8764,0;0,3.0104,0;-7.5,4.1444,0;-4,5.0104,0;0,4.0104,0;2.5,4.8764,0;-6.5,4.1444,0;-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;-5.5,4.1444,0;1.5,5.8764,0;-5.5,5.8764,0;1.5,4.1444,0;1.634,7.3764,0;-2,6.0104,0;-2,4.0104,0;-2,5.0104,0;0,-.5,0;-11.0104,4.1444,0;3.366,10.8868,0;-1.3001,.2469,0;1.3001,.2469,0;-10.2635,5.4445,0;-10.2635,2.8442,0;2.0659,10.14,0;4.6662,10.14,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.759,5.4456,0;-8.759,2.8431,0;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;.5,3.0104,0;-.5,3.0104,0;-7.5,4.6444,0;-7.5,3.6444,0;-4,5.5104,0;-4,4.5104,0;-.5,4.0104,0;.5,4.0104,0;3,4.8764,0;2,4.8764,0;-6.5,4.6444,0;-6.5,3.6444,0;-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;-5.25,3.7114,0;1.25,6.3094,0;-1.567,3.7604,0;
Duplicates	CHEMBL109671_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109671_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109671_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109671_s0.sdf