CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108102_s0 (8664)

Formula C₃₁H₄₄FN₅O₇

MW 617.72

InChIKey KCTJDUZFKDMLEI-NVQIFQBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 89

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.65

logP 4.0721

PSA 158.33

MR 161.392

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.33979

PM7_Total_Energy_ev -7866.14931

PM7_Electronic_Energy_ev -84215.96644

PM7_Dipole_Debye 4.23979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.43

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 604.37

PM7_COSMO_Volue_cubic_ang 776.31

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 9.43

PM7_Energy_Gap_ev 9.04

PM7_Global_Hardness_ev 4.52

PM7_Global_Softness_ev 0.22123893805309736

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -1.13

PM7_Electrophilicity_ev 2.666825221238938

OPENEYE_Name methyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S})-1-benzyl-3-[(4-fluorophenyl)methyl-[[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]amino]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN(Cc2ccc(cc2)F)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)C(C(C)C)NC(=O)OC

Canonical_SMILES COC(=O)N[C@H](C(=O)NN(C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)OC)Cc1ccccc1)O)Cc1ccc(cc1)F)C(C)C

InChI 1/C31H44FN5O7/c1-19(2)26(34-30(41)43-5)28(39)33-24(16-21-10-8-7-9-11-21)25(38)18-37(17-22-12-14-23(32)15-13-22)36-29(40)27(20(3)4)35-31(42)44-6/h7-15,19-20,24-27,38H,16-18H2,1-6H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/f/h33-36H

InChI_3D 1S/C31H44FN5O7/c1-19(2)26(34-30(41)43-5)28(39)33-24(16-21-10-8-7-9-11-21)25(38)18-37(17-22-12-14-23(32)15-13-22)36-29(40)27(20(3)4)35-31(42)44-6/h7-15,19-20,24-27,38H,16-18H2,1-6H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t24-,25-,26-,27-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,7,8,9,23,24,25,28,29,10,11,12,30,31,26,27,13,14,15,16,44,32,34,35,33,36,41,37,38,39,40,42,43/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;s10;s11;;s13;s14;s17s18s26;s19s20s27;s23;s25s30;s13s30;s14;s15s26;s16s27;s24s25s33;d13;d14;d15;d16;s31;s15s21;s16s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,9.7604,0;2.5966,8.2579,0;2.5997,10.263,0;3.4672,8.7605,0;0,2.0104,0;1.7321,8.7604,0;3.4731,9.7656,0;-1.5,3.8944,0;-1.7321,7.7604,0;-3.366,2.3944,0;-4.0981,7.3944,0;-3.5,4.8944,0;-4.5,3.8944,0;-2.9641,9.6264,0;-4.3301,9.2604,0;-5.0981,2.3944,0;-5.5981,6.5283,0;0,3.7604,0;.866,8.2604,0;0,6.7604,0;-2.5,3.8944,0;-2.5981,8.2604,0;-3.5,3.8944,0;-3.4641,8.7604,0;0,4.7604,0;0,5.7604,0;-1,4.7604,0;-.866,8.2604,0;-2.5,2.8944,0;-3.0981,7.3944,0;0,7.7604,0;-1,3.0283,0;-1.7321,6.7604,0;-3.366,1.3944,0;-4.5981,8.2604,0;1,5.7604,0;-4.2321,2.8944,0;-4.5981,6.5283,0;4.3391,10.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2958,10.0098,0;2.5959,7.7579,0;2.5982,10.763,0;3.8994,8.5092,0;-3,4.8944,0;-4,4.8944,0;-3.5,5.3944,0;-4.5,3.3944,0;-4.5,4.3944,0;-5,3.8944,0;-3.3971,9.8764,0;-2.5311,9.3764,0;-2.7141,10.0594,0;-4.0801,9.6934,0;-4.5801,8.8274,0;-4.7631,9.5104,0;-5.3481,2.8274,0;-4.8481,1.9614,0;-5.5311,2.1444,0;-5.5981,6.0283,0;-5.5981,7.0283,0;-6.0981,6.5283,0;-.5,3.7604,0;.5,3.7604,0;1.116,7.8274,0;.616,8.6934,0;-.5,6.7604,0;.5,6.7604,0;-2.5,4.3944,0;-2.3481,8.6934,0;-3.5,3.3944,0;-3.7141,8.3274,0;.5,4.7604,0;-.5,5.7604,0;-1.25,5.1934,0;-.866,8.7604,0;-2.067,2.6444,0;-2.8481,6.9614,0;1.25,6.1934,0;

Duplicates CHEMBL108102_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108102_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108102_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108102_s0.sdf

Formula	C₃₁H₄₄FN₅O₇
MW	617.72
InChIKey	KCTJDUZFKDMLEI-NVQIFQBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	89
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.65
logP	4.0721
PSA	158.33
MR	161.392
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.33979
PM7_Total_Energy_ev	-7866.14931
PM7_Electronic_Energy_ev	-84215.96644
PM7_Dipole_Debye	4.23979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.43
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	604.37
PM7_COSMO_Volue_cubic_ang	776.31
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	9.43
PM7_Energy_Gap_ev	9.04
PM7_Global_Hardness_ev	4.52
PM7_Global_Softness_ev	0.22123893805309736
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-1.13
PM7_Electrophilicity_ev	2.666825221238938
OPENEYE_Name	methyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S})-1-benzyl-3-[(4-fluorophenyl)methyl-[[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]amino]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(Cc2ccc(cc2)F)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)C(C(C)C)NC(=O)OC
Canonical_SMILES	COC(=O)N[C@H](C(=O)NN(C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)OC)Cc1ccccc1)O)Cc1ccc(cc1)F)C(C)C
InChI	1/C31H44FN5O7/c1-19(2)26(34-30(41)43-5)28(39)33-24(16-21-10-8-7-9-11-21)25(38)18-37(17-22-12-14-23(32)15-13-22)36-29(40)27(20(3)4)35-31(42)44-6/h7-15,19-20,24-27,38H,16-18H2,1-6H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/f/h33-36H
InChI_3D	1S/C31H44FN5O7/c1-19(2)26(34-30(41)43-5)28(39)33-24(16-21-10-8-7-9-11-21)25(38)18-37(17-22-12-14-23(32)15-13-22)36-29(40)27(20(3)4)35-31(42)44-6/h7-15,19-20,24-27,38H,16-18H2,1-6H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t24-,25-,26-,27-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,7,8,9,23,24,25,28,29,10,11,12,30,31,26,27,13,14,15,16,44,32,34,35,33,36,41,37,38,39,40,42,43/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;s10;s11;;s13;s14;s17s18s26;s19s20s27;s23;s25s30;s13s30;s14;s15s26;s16s27;s24s25s33;d13;d14;d15;d16;s31;s15s21;s16s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,9.7604,0;2.5966,8.2579,0;2.5997,10.263,0;3.4672,8.7605,0;0,2.0104,0;1.7321,8.7604,0;3.4731,9.7656,0;-1.5,3.8944,0;-1.7321,7.7604,0;-3.366,2.3944,0;-4.0981,7.3944,0;-3.5,4.8944,0;-4.5,3.8944,0;-2.9641,9.6264,0;-4.3301,9.2604,0;-5.0981,2.3944,0;-5.5981,6.5283,0;0,3.7604,0;.866,8.2604,0;0,6.7604,0;-2.5,3.8944,0;-2.5981,8.2604,0;-3.5,3.8944,0;-3.4641,8.7604,0;0,4.7604,0;0,5.7604,0;-1,4.7604,0;-.866,8.2604,0;-2.5,2.8944,0;-3.0981,7.3944,0;0,7.7604,0;-1,3.0283,0;-1.7321,6.7604,0;-3.366,1.3944,0;-4.5981,8.2604,0;1,5.7604,0;-4.2321,2.8944,0;-4.5981,6.5283,0;4.3391,10.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2958,10.0098,0;2.5959,7.7579,0;2.5982,10.763,0;3.8994,8.5092,0;-3,4.8944,0;-4,4.8944,0;-3.5,5.3944,0;-4.5,3.3944,0;-4.5,4.3944,0;-5,3.8944,0;-3.3971,9.8764,0;-2.5311,9.3764,0;-2.7141,10.0594,0;-4.0801,9.6934,0;-4.5801,8.8274,0;-4.7631,9.5104,0;-5.3481,2.8274,0;-4.8481,1.9614,0;-5.5311,2.1444,0;-5.5981,6.0283,0;-5.5981,7.0283,0;-6.0981,6.5283,0;-.5,3.7604,0;.5,3.7604,0;1.116,7.8274,0;.616,8.6934,0;-.5,6.7604,0;.5,6.7604,0;-2.5,4.3944,0;-2.3481,8.6934,0;-3.5,3.3944,0;-3.7141,8.3274,0;.5,4.7604,0;-.5,5.7604,0;-1.25,5.1934,0;-.866,8.7604,0;-2.067,2.6444,0;-2.8481,6.9614,0;1.25,6.1934,0;
Duplicates	CHEMBL108102_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108102_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108102_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108102_s0.sdf