CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196460_s0_p7 (2539248)

Formula C₂₃H₃₈N₇O₆

MW 508.6

InChIKey GTTMHCHKMALOFS-LUGJZDBHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -3.82

logP -0.132

PSA 236.54

MR 134.286

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.6187

PM7_Total_Energy_ev -6408.92163

PM7_Electronic_Energy_ev -69611.30387

PM7_Dipole_Debye 8.19338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.53

PM7_LUMO_Energy_ev -2.771

PM7_COSMO_Area_square_ang 428.93

PM7_COSMO_Volue_cubic_ang 606.65

PM7_Electron_Affinity_ev 2.771

PM7_Ionization_Energy_ev 11.53

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -7.1505

PM7_Electronigativity_ev 7.1505

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 5.83738443315447

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoate

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

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

InChI 1/C23H37N7O6/c1-13(2)18(30-19(32)15(24)9-6-10-27-23(25)26)21(34)29-17(12-31)20(33)28-16(22(35)36)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-18,31H,6,9-12,24H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)(H4,25,26,27)/p+1/fC23H38N7O6/h24,27-30H,25-26H2/q+1

InChI_3D 1S/C23H38N7O6/c1-13(2)18(30-19(32)15(24)9-6-10-27-23(25)26)21(34)29-17(12-31)20(33)28-16(22(35)36)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-18,27,31H,6,9-12,24-26H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)/p+1/t15-,16-,17-,18-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,15,4,5,16,17,14,18,23,6,19,22,21,20,7,9,8,10,11,26,24,25,30,29,28,27,36,31,33,32,34,35/E:(1,2)(4,5)(7,8)(25,26)(35,36)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;s15;;s7s16;s8;s9s18;s10s14;s12s13s20;d11;s11;s19;s7s20;s8s21;s9s22;s11s17;d7;d8;d9;d10;s10;s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;s29;s30;s36;s24;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.866,2.5104,0;-4,4.0104,0;-1.5,4.8764,0;1,4.0104,0;-10.366,2.3764,0;-6,5.0104,0;-7,4.0104,0;0,3.0104,0;-7.866,1.5104,0;-6.866,1.5104,0;-8.866,1.5104,0;-2.5,3.8764,0;-5.866,1.5104,0;-5,4.0104,0;-2.5,4.8764,0;0,4.0104,0;-6,4.0104,0;-9.866,3.2425,0;-11.366,2.3764,0;-4.866,1.5104,0;-5,3.0104,0;-3.5,4.8764,0;-1,4.0104,0;-9.866,1.5104,0;-6.7321,3.0104,0;-3.5,3.1444,0;-1,5.7425,0;1.5,4.8764,0;1.5,3.1444,0;-2.5,2.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.5,5.0104,0;-5.5,5.0104,0;-6,5.5104,0;-7,3.5104,0;-7,4.5104,0;-7.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-7.866,2.0104,0;-7.866,1.0104,0;-6.866,2.0104,0;-6.866,1.0104,0;-8.866,2.0104,0;-8.866,1.0104,0;-2,3.8764,0;-3,3.8764,0;-5.866,1.0104,0;-5,4.5104,0;-2.5,5.3764,0;0,4.5104,0;-6,3.5104,0;-9.366,3.2425,0;-11.616,2.8094,0;-11.616,1.9434,0;-4.866,1.0104,0;-4.866,2.0104,0;-4.567,2.7604,0;-3.75,5.3094,0;-1.25,3.5774,0;-10.116,1.0774,0;-2.067,2.6264,0;-10.116,3.6755,0;-4.366,1.5104,0;

Duplicates CHEMBL5196460_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196460_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196460_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196460_s0_p7.sdf

Formula	C₂₃H₃₈N₇O₆
MW	508.6
InChIKey	GTTMHCHKMALOFS-LUGJZDBHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-3.82
logP	-0.132
PSA	236.54
MR	134.286
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.6187
PM7_Total_Energy_ev	-6408.92163
PM7_Electronic_Energy_ev	-69611.30387
PM7_Dipole_Debye	8.19338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.53
PM7_LUMO_Energy_ev	-2.771
PM7_COSMO_Area_square_ang	428.93
PM7_COSMO_Volue_cubic_ang	606.65
PM7_Electron_Affinity_ev	2.771
PM7_Ionization_Energy_ev	11.53
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-7.1505
PM7_Electronigativity_ev	7.1505
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	5.83738443315447
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+]
InChI	1/C23H37N7O6/c1-13(2)18(30-19(32)15(24)9-6-10-27-23(25)26)21(34)29-17(12-31)20(33)28-16(22(35)36)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-18,31H,6,9-12,24H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)(H4,25,26,27)/p+1/fC23H38N7O6/h24,27-30H,25-26H2/q+1
InChI_3D	1S/C23H38N7O6/c1-13(2)18(30-19(32)15(24)9-6-10-27-23(25)26)21(34)29-17(12-31)20(33)28-16(22(35)36)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-18,27,31H,6,9-12,24-26H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)/p+1/t15-,16-,17-,18-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,15,4,5,16,17,14,18,23,6,19,22,21,20,7,9,8,10,11,26,24,25,30,29,28,27,36,31,33,32,34,35/E:(1,2)(4,5)(7,8)(25,26)(35,36)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;s15;;s7s16;s8;s9s18;s10s14;s12s13s20;d11;s11;s19;s7s20;s8s21;s9s22;s11s17;d7;d8;d9;d10;s10;s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;s29;s30;s36;s24;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.866,2.5104,0;-4,4.0104,0;-1.5,4.8764,0;1,4.0104,0;-10.366,2.3764,0;-6,5.0104,0;-7,4.0104,0;0,3.0104,0;-7.866,1.5104,0;-6.866,1.5104,0;-8.866,1.5104,0;-2.5,3.8764,0;-5.866,1.5104,0;-5,4.0104,0;-2.5,4.8764,0;0,4.0104,0;-6,4.0104,0;-9.866,3.2425,0;-11.366,2.3764,0;-4.866,1.5104,0;-5,3.0104,0;-3.5,4.8764,0;-1,4.0104,0;-9.866,1.5104,0;-6.7321,3.0104,0;-3.5,3.1444,0;-1,5.7425,0;1.5,4.8764,0;1.5,3.1444,0;-2.5,2.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.5,5.0104,0;-5.5,5.0104,0;-6,5.5104,0;-7,3.5104,0;-7,4.5104,0;-7.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-7.866,2.0104,0;-7.866,1.0104,0;-6.866,2.0104,0;-6.866,1.0104,0;-8.866,2.0104,0;-8.866,1.0104,0;-2,3.8764,0;-3,3.8764,0;-5.866,1.0104,0;-5,4.5104,0;-2.5,5.3764,0;0,4.5104,0;-6,3.5104,0;-9.366,3.2425,0;-11.616,2.8094,0;-11.616,1.9434,0;-4.866,1.0104,0;-4.866,2.0104,0;-4.567,2.7604,0;-3.75,5.3094,0;-1.25,3.5774,0;-10.116,1.0774,0;-2.067,2.6264,0;-10.116,3.6755,0;-4.366,1.5104,0;
Duplicates	CHEMBL5196460_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196460_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196460_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196460_s0_p7.sdf