CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187673_s0_p7 (2529596)

Formula C₂₂H₃₆N₇O₅

MW 478.57

InChIKey IZDXOTUYMLQAGG-WMTYZXQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.01

logP 0.6528

PSA 216.31

MR 128.317

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.32389

PM7_Total_Energy_ev -5963.8205

PM7_Electronic_Energy_ev -58799.76644

PM7_Dipole_Debye 1.47421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.53

PM7_LUMO_Energy_ev -2.545

PM7_COSMO_Area_square_ang 457.29

PM7_COSMO_Volue_cubic_ang 583.96

PM7_Electron_Affinity_ev 2.545

PM7_Ionization_Energy_ev 11.53

PM7_Energy_Gap_ev 8.985

PM7_Global_Hardness_ev 4.4925

PM7_Global_Softness_ev 0.22259321090706732

PM7_Chemical_Potential_ev -7.0375

PM7_Electronigativity_ev 7.0375

PM7_Back_Donation_Energy_ev -1.123125

PM7_Electrophilicity_ev 5.512120895937674

OPENEYE_Name (2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-6-azaniumyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoyl]amino]pentanoate

SMILES c1ccc(cc1)CC(=O)NCC(=O)NC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=[NH2])N)NC(=O)CNC(=O)Cc1ccccc1

InChI 1/C22H35N7O5/c23-11-5-4-9-16(20(32)29-17(21(33)34)10-6-12-26-22(24)25)28-19(31)14-27-18(30)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,23H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)(H4,24,25,26)/p+1/fC22H36N7O5/h23,26-29H,24-25H2/q+1

InChI_3D 1S/C22H36N7O5/c23-11-5-4-9-16(20(32)29-17(21(33)34)10-6-12-26-22(24)25)28-19(31)14-27-18(30)13-15-7-2-1-3-8-15/h1-3,7-8,16-17,26H,4-6,9-14,23-25H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/p+1/t16-,17-/m0/s1

AuxInfo 1/1/N:1,2,3,14,15,16,4,5,17,18,19,20,12,13,6,21,22,7,8,9,10,11,25,23,24,29,26,27,28,30,31,32,33,34/E:(2,3)(7,8)(24,25)(33,34)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;s8;;s14;;s14;s16;s15;s16;s9s17;s10s18;d11;s11;s19;s7s13;s8s21;s9s22;s11s20;d7;d8;d9;d10;s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s26;s27;s28;s29;s23;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,6.5104,0;-2.7321,8.0104,0;-4.2321,9.8764,0;-8.7321,9.7425,0;0,3.0104,0;-.866,5.5104,0;-.7321,9.0104,0;-.7321,10.0104,0;-6.2321,8.8764,0;-.7321,8.0104,0;-5.2321,8.8764,0;-.7321,11.0104,0;-7.2321,8.8764,0;-1.7321,8.0104,0;-4.2321,8.8764,0;-8.2321,10.6085,0;-9.7321,9.7425,0;-.7321,12.0104,0;-.866,4.5104,0;-1.7321,7.0104,0;-3.2321,8.8764,0;-8.2321,8.8764,0;.866,4.5104,0;0,7.0104,0;-3.2321,7.1444,0;-5.0981,10.3764,0;-3.366,10.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.2321,9.0104,0;-.2321,9.0104,0;-.2321,10.0104,0;-1.2321,10.0104,0;-6.2321,9.3764,0;-6.2321,8.3764,0;-.7321,7.5104,0;-.2321,8.0104,0;-5.2321,8.3764,0;-5.2321,9.3764,0;-.2321,11.0104,0;-1.2321,11.0104,0;-7.2321,9.3764,0;-7.2321,8.3764,0;-1.7321,8.5104,0;-4.2321,8.3764,0;-7.7321,10.6085,0;-9.9821,10.1755,0;-9.9821,9.3094,0;-.2321,12.0104,0;-1.2321,12.0104,0;-1.299,4.2604,0;-2.1651,6.7604,0;-2.9821,9.3094,0;-8.4821,8.4434,0;-8.4821,11.0415,0;-.7321,12.5104,0;

Duplicates CHEMBL5187673_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187673_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187673_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187673_s0_p7.sdf

Formula	C₂₂H₃₆N₇O₅
MW	478.57
InChIKey	IZDXOTUYMLQAGG-WMTYZXQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.01
logP	0.6528
PSA	216.31
MR	128.317
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.32389
PM7_Total_Energy_ev	-5963.8205
PM7_Electronic_Energy_ev	-58799.76644
PM7_Dipole_Debye	1.47421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.53
PM7_LUMO_Energy_ev	-2.545
PM7_COSMO_Area_square_ang	457.29
PM7_COSMO_Volue_cubic_ang	583.96
PM7_Electron_Affinity_ev	2.545
PM7_Ionization_Energy_ev	11.53
PM7_Energy_Gap_ev	8.985
PM7_Global_Hardness_ev	4.4925
PM7_Global_Softness_ev	0.22259321090706732
PM7_Chemical_Potential_ev	-7.0375
PM7_Electronigativity_ev	7.0375
PM7_Back_Donation_Energy_ev	-1.123125
PM7_Electrophilicity_ev	5.512120895937674
OPENEYE_Name	(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-6-azaniumyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoyl]amino]pentanoate
SMILES	c1ccc(cc1)CC(=O)NCC(=O)NC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=[NH2])N)NC(=O)CNC(=O)Cc1ccccc1
InChI	1/C22H35N7O5/c23-11-5-4-9-16(20(32)29-17(21(33)34)10-6-12-26-22(24)25)28-19(31)14-27-18(30)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,23H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)(H4,24,25,26)/p+1/fC22H36N7O5/h23,26-29H,24-25H2/q+1
InChI_3D	1S/C22H36N7O5/c23-11-5-4-9-16(20(32)29-17(21(33)34)10-6-12-26-22(24)25)28-19(31)14-27-18(30)13-15-7-2-1-3-8-15/h1-3,7-8,16-17,26H,4-6,9-14,23-25H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/p+1/t16-,17-/m0/s1
AuxInfo	1/1/N:1,2,3,14,15,16,4,5,17,18,19,20,12,13,6,21,22,7,8,9,10,11,25,23,24,29,26,27,28,30,31,32,33,34/E:(2,3)(7,8)(24,25)(33,34)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;s8;;s14;;s14;s16;s15;s16;s9s17;s10s18;d11;s11;s19;s7s13;s8s21;s9s22;s11s20;d7;d8;d9;d10;s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s26;s27;s28;s29;s23;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,6.5104,0;-2.7321,8.0104,0;-4.2321,9.8764,0;-8.7321,9.7425,0;0,3.0104,0;-.866,5.5104,0;-.7321,9.0104,0;-.7321,10.0104,0;-6.2321,8.8764,0;-.7321,8.0104,0;-5.2321,8.8764,0;-.7321,11.0104,0;-7.2321,8.8764,0;-1.7321,8.0104,0;-4.2321,8.8764,0;-8.2321,10.6085,0;-9.7321,9.7425,0;-.7321,12.0104,0;-.866,4.5104,0;-1.7321,7.0104,0;-3.2321,8.8764,0;-8.2321,8.8764,0;.866,4.5104,0;0,7.0104,0;-3.2321,7.1444,0;-5.0981,10.3764,0;-3.366,10.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.2321,9.0104,0;-.2321,9.0104,0;-.2321,10.0104,0;-1.2321,10.0104,0;-6.2321,9.3764,0;-6.2321,8.3764,0;-.7321,7.5104,0;-.2321,8.0104,0;-5.2321,8.3764,0;-5.2321,9.3764,0;-.2321,11.0104,0;-1.2321,11.0104,0;-7.2321,9.3764,0;-7.2321,8.3764,0;-1.7321,8.5104,0;-4.2321,8.3764,0;-7.7321,10.6085,0;-9.9821,10.1755,0;-9.9821,9.3094,0;-.2321,12.0104,0;-1.2321,12.0104,0;-1.299,4.2604,0;-2.1651,6.7604,0;-2.9821,9.3094,0;-8.4821,8.4434,0;-8.4821,11.0415,0;-.7321,12.5104,0;
Duplicates	CHEMBL5187673_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187673_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187673_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187673_s0_p7.sdf