CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195492 (2538218)

Formula C₃₂H₄₅FN₄O₁₂

MW 696.73

InChIKey RMSFABQPPZYCGG-XWDKBEFTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 94

Rotat_Bonds 29

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 16

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 1.16

logP 2.3536

PSA 221.6

MR 169.17

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -572.3553

PM7_Total_Energy_ev -9294.55506

PM7_Electronic_Energy_ev -100560.80136

PM7_Dipole_Debye 1.06625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 653.62

PM7_COSMO_Volue_cubic_ang 848.94

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 9.489

PM7_Global_Hardness_ev 4.7445

PM7_Global_Softness_ev 0.21077036568658447

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -1.186125

PM7_Electrophilicity_ev 2.582722125619138

OPENEYE_Name methyl (4~{S})-4-[[(2~{S})-2-(benzyloxycarbonylamino)-4-ethoxy-4-oxo-butanoyl]amino]-5-[[(1~{S})-1-[[(1~{S})-1-(2-ethoxy-2-oxo-ethyl)-3-fluoro-2-oxo-propyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)CF)CC(=O)OCC)C(C)C)CCC(=O)OC)CC(=O)OCC

Canonical_SMILES CCOC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)CF)CC(=O)OCC)C(C)C)CCC(=O)OC)NC(=O)OCc1ccccc1

InChI 1/C32H45FN4O12/c1-6-47-26(40)15-22(24(38)17-33)35-31(44)28(19(3)4)37-29(42)21(13-14-25(39)46-5)34-30(43)23(16-27(41)48-7-2)36-32(45)49-18-20-11-9-8-10-12-20/h8-12,19,21-23,28H,6-7,13-18H2,1-5H3,(H,34,43)(H,35,44)(H,36,45)(H,37,42)/f/h34-37H

InChI_3D 1S/C32H45FN4O12/c1-6-47-26(40)15-22(24(38)17-33)35-31(44)28(19(3)4)37-29(42)21(13-14-25(39)46-5)34-30(43)23(16-27(41)48-7-2)36-32(45)49-18-20-11-9-8-10-12-20/h8-12,19,21-23,28H,6-7,13-18H2,1-5H3,(H,34,43)(H,35,44)(H,36,45)(H,37,42)/t21-,22-,23-,28-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,26,27,1,2,3,4,5,25,22,23,24,21,20,32,6,31,28,30,7,11,12,13,29,10,9,8,14,49,35,33,36,34,37,41,42,43,40,39,38,44,45,46,47,48/E:(3,4)(9,10)(11,12)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;s6;s7;s11;s12;s13;s22;s15;s16;s7s23;s8;s9s24;s10s25;s17s18s29;s8s28;s10s29;s9s31;s14s30;d7;d8;d9;d10;d11;d12;d13;d14;s11s19;s12s26;s13s27;s14s20;s21;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.9641,12.6085,0;2.3301,10.2425,0;1.232,6.8764,0;.5981,8.2425,0;-2.866,6.2425,0;-.2679,12.7425,0;2.732,4.2783,0;.866,4.5104,0;-1.134,10.2425,0;3.5981,3.0463,0;2.8301,9.3764,0;2.4641,8.0104,0;-3.7321,4.7425,0;0,3.0104,0;2.9641,12.6085,0;-2,6.7425,0;.5981,12.2425,0;2.232,5.1444,0;-1.134,7.2425,0;-1.134,11.2425,0;2.7321,2.5463,0;1.4641,11.7425,0;1.4641,9.7425,0;1.732,6.0104,0;-.2679,7.7425,0;1.9641,8.8764,0;2.3301,11.2425,0;.5981,9.2425,0;.2321,6.8764,0;.866,5.5104,0;1.4641,13.4745,0;3.1962,9.7425,0;1.732,7.7425,0;1.4641,7.7425,0;-3.7321,6.7425,0;-.2679,13.7425,0;3.732,4.2783,0;1.7321,4.0104,0;-2.866,5.2425,0;-1.134,12.2425,0;2.2321,3.4123,0;0,4.0104,0;3.9641,12.6085,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.634,10.2425,0;-.634,10.2425,0;-1.134,9.7425,0;3.8481,2.6133,0;3.3481,3.4793,0;4.0311,3.2963,0;2.5801,9.8094,0;3.0801,8.9434,0;3.2631,9.6264,0;2.8971,8.2604,0;2.0311,7.7604,0;2.7141,7.5774,0;-3.4821,4.3094,0;-3.9821,5.1755,0;-4.1651,4.4925,0;.5,3.0104,0;-.5,3.0104,0;2.9641,13.1085,0;2.9641,12.1085,0;-2.25,7.1755,0;-1.75,6.3094,0;.3481,11.8094,0;.8481,12.6755,0;2.6651,5.3944,0;1.799,4.8944,0;-1.384,7.6755,0;-.884,6.8094,0;-.634,11.2425,0;-1.634,11.2425,0;2.9821,2.1133,0;2.299,2.2963,0;1.2141,11.3094,0;1.2141,10.1755,0;2.1651,6.2604,0;-.5179,8.1755,0;1.5311,8.6264,0;2.7631,11.4925,0;.1651,9.4925,0;-.0179,6.4434,0;.433,5.7604,0;

Duplicates CHEMBL5195492

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195492.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195492.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195492.sdf

Formula	C₃₂H₄₅FN₄O₁₂
MW	696.73
InChIKey	RMSFABQPPZYCGG-XWDKBEFTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	94
Rotat_Bonds	29
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	16
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	1.16
logP	2.3536
PSA	221.6
MR	169.17
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-572.3553
PM7_Total_Energy_ev	-9294.55506
PM7_Electronic_Energy_ev	-100560.80136
PM7_Dipole_Debye	1.06625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	653.62
PM7_COSMO_Volue_cubic_ang	848.94
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	9.489
PM7_Global_Hardness_ev	4.7445
PM7_Global_Softness_ev	0.21077036568658447
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-1.186125
PM7_Electrophilicity_ev	2.582722125619138
OPENEYE_Name	methyl (4~{S})-4-[[(2~{S})-2-(benzyloxycarbonylamino)-4-ethoxy-4-oxo-butanoyl]amino]-5-[[(1~{S})-1-[[(1~{S})-1-(2-ethoxy-2-oxo-ethyl)-3-fluoro-2-oxo-propyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)CF)CC(=O)OCC)C(C)C)CCC(=O)OC)CC(=O)OCC
Canonical_SMILES	CCOC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)CF)CC(=O)OCC)C(C)C)CCC(=O)OC)NC(=O)OCc1ccccc1
InChI	1/C32H45FN4O12/c1-6-47-26(40)15-22(24(38)17-33)35-31(44)28(19(3)4)37-29(42)21(13-14-25(39)46-5)34-30(43)23(16-27(41)48-7-2)36-32(45)49-18-20-11-9-8-10-12-20/h8-12,19,21-23,28H,6-7,13-18H2,1-5H3,(H,34,43)(H,35,44)(H,36,45)(H,37,42)/f/h34-37H
InChI_3D	1S/C32H45FN4O12/c1-6-47-26(40)15-22(24(38)17-33)35-31(44)28(19(3)4)37-29(42)21(13-14-25(39)46-5)34-30(43)23(16-27(41)48-7-2)36-32(45)49-18-20-11-9-8-10-12-20/h8-12,19,21-23,28H,6-7,13-18H2,1-5H3,(H,34,43)(H,35,44)(H,36,45)(H,37,42)/t21-,22-,23-,28-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,26,27,1,2,3,4,5,25,22,23,24,21,20,32,6,31,28,30,7,11,12,13,29,10,9,8,14,49,35,33,36,34,37,41,42,43,40,39,38,44,45,46,47,48/E:(3,4)(9,10)(11,12)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;s6;s7;s11;s12;s13;s22;s15;s16;s7s23;s8;s9s24;s10s25;s17s18s29;s8s28;s10s29;s9s31;s14s30;d7;d8;d9;d10;d11;d12;d13;d14;s11s19;s12s26;s13s27;s14s20;s21;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.9641,12.6085,0;2.3301,10.2425,0;1.232,6.8764,0;.5981,8.2425,0;-2.866,6.2425,0;-.2679,12.7425,0;2.732,4.2783,0;.866,4.5104,0;-1.134,10.2425,0;3.5981,3.0463,0;2.8301,9.3764,0;2.4641,8.0104,0;-3.7321,4.7425,0;0,3.0104,0;2.9641,12.6085,0;-2,6.7425,0;.5981,12.2425,0;2.232,5.1444,0;-1.134,7.2425,0;-1.134,11.2425,0;2.7321,2.5463,0;1.4641,11.7425,0;1.4641,9.7425,0;1.732,6.0104,0;-.2679,7.7425,0;1.9641,8.8764,0;2.3301,11.2425,0;.5981,9.2425,0;.2321,6.8764,0;.866,5.5104,0;1.4641,13.4745,0;3.1962,9.7425,0;1.732,7.7425,0;1.4641,7.7425,0;-3.7321,6.7425,0;-.2679,13.7425,0;3.732,4.2783,0;1.7321,4.0104,0;-2.866,5.2425,0;-1.134,12.2425,0;2.2321,3.4123,0;0,4.0104,0;3.9641,12.6085,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.634,10.2425,0;-.634,10.2425,0;-1.134,9.7425,0;3.8481,2.6133,0;3.3481,3.4793,0;4.0311,3.2963,0;2.5801,9.8094,0;3.0801,8.9434,0;3.2631,9.6264,0;2.8971,8.2604,0;2.0311,7.7604,0;2.7141,7.5774,0;-3.4821,4.3094,0;-3.9821,5.1755,0;-4.1651,4.4925,0;.5,3.0104,0;-.5,3.0104,0;2.9641,13.1085,0;2.9641,12.1085,0;-2.25,7.1755,0;-1.75,6.3094,0;.3481,11.8094,0;.8481,12.6755,0;2.6651,5.3944,0;1.799,4.8944,0;-1.384,7.6755,0;-.884,6.8094,0;-.634,11.2425,0;-1.634,11.2425,0;2.9821,2.1133,0;2.299,2.2963,0;1.2141,11.3094,0;1.2141,10.1755,0;2.1651,6.2604,0;-.5179,8.1755,0;1.5311,8.6264,0;2.7631,11.4925,0;.1651,9.4925,0;-.0179,6.4434,0;.433,5.7604,0;
Duplicates	CHEMBL5195492
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195492.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195492.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195492.sdf