CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103364 (3471)

Formula C₂₁H₃₀N₄O₇

MW 450.49

InChIKey PQVBAWXKLCFQGS-WRSYRSNYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.07

logP 1.7128

PSA 162.93

MR 113.959

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.19726

PM7_Total_Energy_ev -5798.53983

PM7_Electronic_Energy_ev -53662.75994

PM7_Dipole_Debye 4.33497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.833

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 430.08

PM7_COSMO_Volue_cubic_ang 545.43

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 9.833

PM7_Energy_Gap_ev 9.443

PM7_Global_Hardness_ev 4.7215

PM7_Global_Softness_ev 0.2117970983797522

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -1.180375

PM7_Electrophilicity_ev 2.76685716933178

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

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

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C)NC(=O)OCc1ccccc1)C

InChI 1/C21H30N4O7/c1-13(2)9-16(25-21(31)32-12-15-7-5-4-6-8-15)20(30)24-14(3)19(29)23-10-17(26)22-11-18(27)28/h4-8,13-14,16H,9-12H2,1-3H3,(H,22,26)(H,23,29)(H,24,30)(H,25,31)(H,27,28)/f/h22-25,27H

InChI_3D 1S/C21H30N4O7/c1-13(2)9-16(25-21(31)32-12-15-7-5-4-6-8-15)20(30)24-14(3)19(29)23-10-17(26)22-11-18(27)28/h4-8,13-14,16H,9-12H2,1-3H3,(H,22,26)(H,23,29)(H,24,30)(H,25,31)(H,27,28)/t14-,16-/m0/s1

AuxInfo 1/1/N:13,14,12,1,2,3,4,5,18,16,17,15,21,19,6,20,7,10,8,9,11,23,22,24,25,26,29,31,27,28,30,32/E:(1,2)(5,6)(7,8)(27,28)/F:13,14,12,1,2,3,4,5,18,16,17,15,21,19,6,20,7,10,8,9,11,23,22,24,25,26,31,29,27,28,30,32/E:(1,2)(5,6)(7,8)/rA:62cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;s7;s10;;s8s12;s9s18;s13s14s18;s8s16;s7s17;s9s19;s11s20;d7;d8;d9;d10;d11;s10;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.3301,9.9745,0;-3.8301,7.3764,0;-3.4641,5.0104,0;-2.8301,12.5726,0;-.866,4.5104,0;-4.8301,5.6444,0;-2.7321,2.2783,0;-4.0981,1.9123,0;0,3.0104,0;-3.8301,9.1085,0;-3.3301,11.7066,0;-3.0981,3.6444,0;-4.3301,6.5104,0;-2.5981,4.5104,0;-3.5981,2.7783,0;-4.3301,8.2424,0;-3.8301,10.8405,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-2.3301,9.9745,0;-2.8301,7.3764,0;-4.3301,4.5104,0;-1.8301,12.5726,0;-.866,5.5104,0;-3.3301,13.4386,0;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;-4.3971,5.3944,0;-5.2631,5.8944,0;-5.0801,5.2114,0;-2.4821,2.7114,0;-2.9821,1.8453,0;-2.299,2.0283,0;-3.6651,1.6623,0;-4.3481,1.4793,0;-4.5311,2.1623,0;-.5,3.0104,0;.5,3.0104,0;-3.3971,8.8585,0;-4.2631,9.3585,0;-2.8971,11.4566,0;-3.7631,11.9566,0;-2.6651,3.3944,0;-3.5311,3.8944,0;-4.7631,6.7604,0;-2.3481,4.9434,0;-4.0311,3.0283,0;-4.8301,8.2424,0;-4.3301,10.8405,0;-3.0311,6.2604,0;-1.7321,3.5104,0;-3.0801,13.8716,0;

Duplicates CHEMBL103364

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103364.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103364.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103364.sdf

Formula	C₂₁H₃₀N₄O₇
MW	450.49
InChIKey	PQVBAWXKLCFQGS-WRSYRSNYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.07
logP	1.7128
PSA	162.93
MR	113.959
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.19726
PM7_Total_Energy_ev	-5798.53983
PM7_Electronic_Energy_ev	-53662.75994
PM7_Dipole_Debye	4.33497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.833
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	430.08
PM7_COSMO_Volue_cubic_ang	545.43
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	9.833
PM7_Energy_Gap_ev	9.443
PM7_Global_Hardness_ev	4.7215
PM7_Global_Softness_ev	0.2117970983797522
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-1.180375
PM7_Electrophilicity_ev	2.76685716933178
OPENEYE_Name	2-[[2-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)O)C)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C)NC(=O)OCc1ccccc1)C
InChI	1/C21H30N4O7/c1-13(2)9-16(25-21(31)32-12-15-7-5-4-6-8-15)20(30)24-14(3)19(29)23-10-17(26)22-11-18(27)28/h4-8,13-14,16H,9-12H2,1-3H3,(H,22,26)(H,23,29)(H,24,30)(H,25,31)(H,27,28)/f/h22-25,27H
InChI_3D	1S/C21H30N4O7/c1-13(2)9-16(25-21(31)32-12-15-7-5-4-6-8-15)20(30)24-14(3)19(29)23-10-17(26)22-11-18(27)28/h4-8,13-14,16H,9-12H2,1-3H3,(H,22,26)(H,23,29)(H,24,30)(H,25,31)(H,27,28)/t14-,16-/m0/s1
AuxInfo	1/1/N:13,14,12,1,2,3,4,5,18,16,17,15,21,19,6,20,7,10,8,9,11,23,22,24,25,26,29,31,27,28,30,32/E:(1,2)(5,6)(7,8)(27,28)/F:13,14,12,1,2,3,4,5,18,16,17,15,21,19,6,20,7,10,8,9,11,23,22,24,25,26,31,29,27,28,30,32/E:(1,2)(5,6)(7,8)/rA:62cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;s7;s10;;s8s12;s9s18;s13s14s18;s8s16;s7s17;s9s19;s11s20;d7;d8;d9;d10;d11;s10;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.3301,9.9745,0;-3.8301,7.3764,0;-3.4641,5.0104,0;-2.8301,12.5726,0;-.866,4.5104,0;-4.8301,5.6444,0;-2.7321,2.2783,0;-4.0981,1.9123,0;0,3.0104,0;-3.8301,9.1085,0;-3.3301,11.7066,0;-3.0981,3.6444,0;-4.3301,6.5104,0;-2.5981,4.5104,0;-3.5981,2.7783,0;-4.3301,8.2424,0;-3.8301,10.8405,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-2.3301,9.9745,0;-2.8301,7.3764,0;-4.3301,4.5104,0;-1.8301,12.5726,0;-.866,5.5104,0;-3.3301,13.4386,0;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;-4.3971,5.3944,0;-5.2631,5.8944,0;-5.0801,5.2114,0;-2.4821,2.7114,0;-2.9821,1.8453,0;-2.299,2.0283,0;-3.6651,1.6623,0;-4.3481,1.4793,0;-4.5311,2.1623,0;-.5,3.0104,0;.5,3.0104,0;-3.3971,8.8585,0;-4.2631,9.3585,0;-2.8971,11.4566,0;-3.7631,11.9566,0;-2.6651,3.3944,0;-3.5311,3.8944,0;-4.7631,6.7604,0;-2.3481,4.9434,0;-4.0311,3.0283,0;-4.8301,8.2424,0;-4.3301,10.8405,0;-3.0311,6.2604,0;-1.7321,3.5104,0;-3.0801,13.8716,0;
Duplicates	CHEMBL103364
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103364.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103364.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103364.sdf