CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101197 (1276)

Formula C₂₃H₃₄N₄O₇

MW 478.54

InChIKey AUOPJDONCZTWFS-DNIFXNDONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.21

logP 2.1913

PSA 151.93

MR 123.086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.02264

PM7_Total_Energy_ev -6098.05381

PM7_Electronic_Energy_ev -55600.83242

PM7_Dipole_Debye 3.01346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.83

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 491.07

PM7_COSMO_Volue_cubic_ang 607.73

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 9.83

PM7_Energy_Gap_ev 9.68

PM7_Global_Hardness_ev 4.84

PM7_Global_Softness_ev 0.2066115702479339

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -1.21

PM7_Electrophilicity_ev 2.572324380165289

OPENEYE_Name ethyl 2-[[2-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]propanoyl]amino]acetyl]amino]acetate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)OCC)C)CC(C)C

Canonical_SMILES CCOC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C

InChI 1/C23H34N4O7/c1-5-33-20(29)13-24-19(28)12-25-21(30)16(4)26-22(31)18(11-15(2)3)27-23(32)34-14-17-9-7-6-8-10-17/h6-10,15-16,18H,5,11-14H2,1-4H3,(H,24,28)(H,25,30)(H,26,31)(H,27,32)/f/h24-27H

InChI_3D 1S/C23H34N4O7/c1-5-33-20(29)13-24-19(28)12-25-21(30)16(4)26-22(31)18(11-15(2)3)27-23(32)34-14-17-9-7-6-8-10-17/h6-10,15-16,18H,5,11-14H2,1-4H3,(H,24,28)(H,25,30)(H,26,31)(H,27,32)/t16-,18-/m0/s1

AuxInfo 1/1/N:12,14,15,13,20,1,2,3,4,5,19,17,18,16,23,21,6,22,7,10,8,9,11,25,24,26,27,28,31,29,30,32,33,34/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;s7;s10;;s12;s8s13;s9s19;s14s15s19;s8s17;s7s18;s9s21;s11s22;d7;d8;d9;d10;d11;s10s20;s11s16;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.8301,3.9123,0;-4.8301,5.6444,0;-2.5981,6.5104,0;-8.8301,2.1803,0;-.866,4.5104,0;-10.8301,.4482,0;-3.8301,7.3764,0;.134,7.2425,0;-.2321,8.6085,0;0,3.0104,0;-6.3301,4.7783,0;-8.3301,3.0463,0;-1.2321,6.8764,0;-10.3301,1.3142,0;-4.3301,6.5104,0;-1.7321,6.0104,0;-.7321,7.7425,0;-5.8301,5.6444,0;-7.8301,3.9123,0;-3.4641,6.0104,0;-.866,5.5104,0;-6.3301,3.0463,0;-4.3301,4.7783,0;-2.5981,7.5104,0;-8.3301,1.3142,0;-1.7321,4.0104,0;-9.8301,2.1803,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.3971,.1982,0;-11.2631,.6982,0;-11.0801,.0152,0;-4.2631,7.6264,0;-3.3971,7.1264,0;-3.5801,7.8094,0;-.116,6.8094,0;.384,7.6755,0;.567,6.9925,0;-.6651,8.8585,0;.201,8.3585,0;.0179,9.0415,0;-.5,3.0104,0;.5,3.0104,0;-5.8971,4.5283,0;-6.7631,5.0283,0;-7.8971,2.7963,0;-8.7631,3.2963,0;-.799,6.6264,0;-1.6651,7.1264,0;-9.8971,1.0642,0;-10.7631,1.5642,0;-4.7631,6.7604,0;-1.9821,5.5774,0;-1.1651,7.9925,0;-6.0801,6.0774,0;-8.0801,4.3453,0;-3.4641,5.5104,0;-.433,5.7604,0;

Duplicates CHEMBL101197

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101197.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101197.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101197.sdf

Formula	C₂₃H₃₄N₄O₇
MW	478.54
InChIKey	AUOPJDONCZTWFS-DNIFXNDONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.21
logP	2.1913
PSA	151.93
MR	123.086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.02264
PM7_Total_Energy_ev	-6098.05381
PM7_Electronic_Energy_ev	-55600.83242
PM7_Dipole_Debye	3.01346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.83
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	491.07
PM7_COSMO_Volue_cubic_ang	607.73
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	9.83
PM7_Energy_Gap_ev	9.68
PM7_Global_Hardness_ev	4.84
PM7_Global_Softness_ev	0.2066115702479339
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-1.21
PM7_Electrophilicity_ev	2.572324380165289
OPENEYE_Name	ethyl 2-[[2-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]propanoyl]amino]acetyl]amino]acetate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)OCC)C)CC(C)C
Canonical_SMILES	CCOC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C
InChI	1/C23H34N4O7/c1-5-33-20(29)13-24-19(28)12-25-21(30)16(4)26-22(31)18(11-15(2)3)27-23(32)34-14-17-9-7-6-8-10-17/h6-10,15-16,18H,5,11-14H2,1-4H3,(H,24,28)(H,25,30)(H,26,31)(H,27,32)/f/h24-27H
InChI_3D	1S/C23H34N4O7/c1-5-33-20(29)13-24-19(28)12-25-21(30)16(4)26-22(31)18(11-15(2)3)27-23(32)34-14-17-9-7-6-8-10-17/h6-10,15-16,18H,5,11-14H2,1-4H3,(H,24,28)(H,25,30)(H,26,31)(H,27,32)/t16-,18-/m0/s1
AuxInfo	1/1/N:12,14,15,13,20,1,2,3,4,5,19,17,18,16,23,21,6,22,7,10,8,9,11,25,24,26,27,28,31,29,30,32,33,34/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;s7;s10;;s12;s8s13;s9s19;s14s15s19;s8s17;s7s18;s9s21;s11s22;d7;d8;d9;d10;d11;s10s20;s11s16;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.8301,3.9123,0;-4.8301,5.6444,0;-2.5981,6.5104,0;-8.8301,2.1803,0;-.866,4.5104,0;-10.8301,.4482,0;-3.8301,7.3764,0;.134,7.2425,0;-.2321,8.6085,0;0,3.0104,0;-6.3301,4.7783,0;-8.3301,3.0463,0;-1.2321,6.8764,0;-10.3301,1.3142,0;-4.3301,6.5104,0;-1.7321,6.0104,0;-.7321,7.7425,0;-5.8301,5.6444,0;-7.8301,3.9123,0;-3.4641,6.0104,0;-.866,5.5104,0;-6.3301,3.0463,0;-4.3301,4.7783,0;-2.5981,7.5104,0;-8.3301,1.3142,0;-1.7321,4.0104,0;-9.8301,2.1803,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.3971,.1982,0;-11.2631,.6982,0;-11.0801,.0152,0;-4.2631,7.6264,0;-3.3971,7.1264,0;-3.5801,7.8094,0;-.116,6.8094,0;.384,7.6755,0;.567,6.9925,0;-.6651,8.8585,0;.201,8.3585,0;.0179,9.0415,0;-.5,3.0104,0;.5,3.0104,0;-5.8971,4.5283,0;-6.7631,5.0283,0;-7.8971,2.7963,0;-8.7631,3.2963,0;-.799,6.6264,0;-1.6651,7.1264,0;-9.8971,1.0642,0;-10.7631,1.5642,0;-4.7631,6.7604,0;-1.9821,5.5774,0;-1.1651,7.9925,0;-6.0801,6.0774,0;-8.0801,4.3453,0;-3.4641,5.5104,0;-.433,5.7604,0;
Duplicates	CHEMBL101197
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101197.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101197.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101197.sdf