CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108275_s0 (8838)

Formula C₃₃H₄₂N₃O₅P

MW 591.69

InChIKey FUWKALSZHXSYKK-WCSQHZPXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 20

Unbranched_Chain 2

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 5.14

logP 6.2367

PSA 134.41

MR 168.048

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.72036

PM7_Total_Energy_ev -6833.82325

PM7_Electronic_Energy_ev -74057.47775

PM7_Dipole_Debye 7.66343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 566.73

PM7_COSMO_Volue_cubic_ang 747.11

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.298

PM7_Electronigativity_ev 4.298

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.225639036144578

OPENEYE_Name [3-(benzylamino)-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)NCc3ccccc3)O

Canonical_SMILES O=C(CC[P@](=O)(C[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1)O)NCc1ccccc1

InChI 1/C33H42N3O5P/c1-25(2)22-30(33(39)35-29-16-10-5-11-17-29)36-32(38)28(19-18-26-12-6-3-7-13-26)24-42(40,41)21-20-31(37)34-23-27-14-8-4-9-15-27/h3-17,25,28,30H,18-24H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/f/h34-36,40H

InChI_3D 1S/C33H42N3O5P/c1-25(2)22-30(33(39)35-29-16-10-5-11-17-29)36-32(38)28(19-18-26-12-6-3-7-13-26)24-42(40,41)21-20-31(37)34-23-27-14-8-4-9-15-27/h3-17,25,28,30H,18-24H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/t28-,30+/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,27,26,29,28,25,30,33,16,17,31,18,32,19,20,21,35,34,36,37,38,39,40,41,42/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(40,41)/F:22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,27,26,29,28,25,30,33,16,17,31,18,32,19,20,21,35,34,36,37,38,39,41,40,42/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s17;s19;s24;;s26;;s20s27s30;s21s28;s22s23s28;s18s21;s19s25;s20s32;d19;d20;d21;;;s29s30d40s41;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;s32;s33;s34;s35;s36;s41;/rC:;-9.5104,4.1444,0;3.366,10.3868,0;-.8675,.4975,0;.8675,.4975,0;-9.0129,5.0119,0;-9.0129,3.2769,0;2.4985,9.8893,0;4.2335,9.8893,0;-.8675,1.5027,0;.8675,1.5027,0;-8.0077,5.0119,0;-8.0077,3.2769,0;2.4985,8.8841,0;4.2335,8.8841,0;0,2.0104,0;-7.5,4.1444,0;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;-6.5,4.1444,0;-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;-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;-10.0104,4.1444,0;3.366,10.8868,0;-1.3001,.2469,0;1.3001,.2469,0;-9.2635,5.4445,0;-9.2635,2.8442,0;2.0659,10.14,0;4.6662,10.14,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.759,5.4456,0;-7.759,2.8431,0;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;-6.5,4.6444,0;-6.5,3.6444,0;-4,5.5104,0;-4,4.5104,0;-.5,4.0104,0;.5,4.0104,0;3,4.8764,0;2,4.8764,0;-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 CHEMBL108275_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108275_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108275_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108275_s0.sdf

Formula	C₃₃H₄₂N₃O₅P
MW	591.69
InChIKey	FUWKALSZHXSYKK-WCSQHZPXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	20
Unbranched_Chain	2
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	5.14
logP	6.2367
PSA	134.41
MR	168.048
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.72036
PM7_Total_Energy_ev	-6833.82325
PM7_Electronic_Energy_ev	-74057.47775
PM7_Dipole_Debye	7.66343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	566.73
PM7_COSMO_Volue_cubic_ang	747.11
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.298
PM7_Electronigativity_ev	4.298
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.225639036144578
OPENEYE_Name	[3-(benzylamino)-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)NCc3ccccc3)O
Canonical_SMILES	O=C(CC[P@](=O)(C[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1)O)NCc1ccccc1
InChI	1/C33H42N3O5P/c1-25(2)22-30(33(39)35-29-16-10-5-11-17-29)36-32(38)28(19-18-26-12-6-3-7-13-26)24-42(40,41)21-20-31(37)34-23-27-14-8-4-9-15-27/h3-17,25,28,30H,18-24H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/f/h34-36,40H
InChI_3D	1S/C33H42N3O5P/c1-25(2)22-30(33(39)35-29-16-10-5-11-17-29)36-32(38)28(19-18-26-12-6-3-7-13-26)24-42(40,41)21-20-31(37)34-23-27-14-8-4-9-15-27/h3-17,25,28,30H,18-24H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/t28-,30+/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,27,26,29,28,25,30,33,16,17,31,18,32,19,20,21,35,34,36,37,38,39,40,41,42/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(40,41)/F:22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,27,26,29,28,25,30,33,16,17,31,18,32,19,20,21,35,34,36,37,38,39,41,40,42/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s17;s19;s24;;s26;;s20s27s30;s21s28;s22s23s28;s18s21;s19s25;s20s32;d19;d20;d21;;;s29s30d40s41;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;s32;s33;s34;s35;s36;s41;/rC:;-9.5104,4.1444,0;3.366,10.3868,0;-.8675,.4975,0;.8675,.4975,0;-9.0129,5.0119,0;-9.0129,3.2769,0;2.4985,9.8893,0;4.2335,9.8893,0;-.8675,1.5027,0;.8675,1.5027,0;-8.0077,5.0119,0;-8.0077,3.2769,0;2.4985,8.8841,0;4.2335,8.8841,0;0,2.0104,0;-7.5,4.1444,0;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;-6.5,4.1444,0;-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;-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;-10.0104,4.1444,0;3.366,10.8868,0;-1.3001,.2469,0;1.3001,.2469,0;-9.2635,5.4445,0;-9.2635,2.8442,0;2.0659,10.14,0;4.6662,10.14,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.759,5.4456,0;-7.759,2.8431,0;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;-6.5,4.6444,0;-6.5,3.6444,0;-4,5.5104,0;-4,4.5104,0;-.5,4.0104,0;.5,4.0104,0;3,4.8764,0;2,4.8764,0;-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	CHEMBL108275_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108275_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108275_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108275_s0.sdf