CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196508_p7 (2539308)

Formula C₂₃H₂₈N₄O₆

MW 456.5

InChIKey CWPDVLMKCHLLPS-DNIFXNDONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.5

logP 0.1509

PSA 172.47

MR 120.73

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.36539

PM7_Total_Energy_ev -5720.52905

PM7_Electronic_Energy_ev -53639.17039

PM7_Dipole_Debye 3.72413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev -0.257

PM7_COSMO_Area_square_ang 423.4

PM7_COSMO_Volue_cubic_ang 542.81

PM7_Electron_Affinity_ev 0.257

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 9.205

PM7_Global_Hardness_ev 4.6025

PM7_Global_Softness_ev 0.21727322107550245

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.150625

PM7_Electrophilicity_ev 2.565425339489408

OPENEYE_Name 2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]acetate

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)[O-])NC(=O)C(C)NC(=O)C(Cc2ccc(cc2)O)[NH3+]

Canonical_SMILES OC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C)Cc1ccccc1

InChI 1/C23H28N4O6/c1-14(26-22(32)18(24)11-16-7-9-17(28)10-8-16)21(31)27-19(23(33)25-13-20(29)30)12-15-5-3-2-4-6-15/h2-10,14,18-19,28H,11-13,24H2,1H3,(H,25,33)(H,26,32)(H,27,31)(H,29,30)/f/h24-27H

InChI_3D 1S/C23H28N4O6/c1-14(26-22(32)18(24)11-16-7-9-17(28)10-8-16)21(31)27-19(23(33)25-13-20(29)30)12-15-5-3-2-4-6-15/h2-10,14,18-19,28H,11-13,24H2,1H3,(H,25,33)(H,26,32)(H,27,31)(H,29,30)/p+1/t14-,18+,19+/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,9,19,18,20,22,10,11,12,23,21,16,14,15,13,24,25,27,26,32,31,33,29,30,28/E:(3,4)(5,6)(7,8)(9,10)(29,30)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10;s11;s16;s13s18;s14s17;s15s19;s23;s13s20;s14s21;s15s22;d13;d14;d15;d16;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s26;s27;s32;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1325,8.24,0;-5.8675,8.24,0;-4.1325,9.2452,0;-5.8675,9.2452,0;0,2.0104,0;-5,7.7425,0;-5,9.7529,0;0,5.0104,0;-1.5,4.8764,0;-4,5.7425,0;2.5981,4.5104,0;-2.5,5.8764,0;0,3.0104,0;-5,6.7425,0;1.732,5.0104,0;0,4.0104,0;-2.5,4.8764,0;-5,5.7425,0;-6,5.7425,0;.866,5.5104,0;-1,4.0104,0;-3.5,4.8764,0;-.866,5.5104,0;-1,5.7425,0;-3.5,6.6085,0;2.5981,3.5104,0;-5,10.7529,0;3.4641,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6999,7.9893,0;-6.3002,7.9893,0;-3.6988,9.4939,0;-6.3012,9.4939,0;-2,5.8764,0;-3,5.8764,0;-2.5,6.3764,0;.5,3.0104,0;-.5,3.0104,0;-5.5,6.7425,0;-4.5,6.7425,0;1.4821,4.5774,0;1.982,5.4434,0;.5,4.0104,0;-2.5,4.3764,0;-5,5.2425,0;-6,6.2425,0;-6,5.2425,0;.866,6.0104,0;-1.25,3.5774,0;-3.75,4.4434,0;-4.567,11.0029,0;-6.5,5.7425,0;

Duplicates CHEMBL5196508_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196508_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196508_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196508_p7.sdf

Formula	C₂₃H₂₈N₄O₆
MW	456.5
InChIKey	CWPDVLMKCHLLPS-DNIFXNDONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.5
logP	0.1509
PSA	172.47
MR	120.73
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.36539
PM7_Total_Energy_ev	-5720.52905
PM7_Electronic_Energy_ev	-53639.17039
PM7_Dipole_Debye	3.72413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	-0.257
PM7_COSMO_Area_square_ang	423.4
PM7_COSMO_Volue_cubic_ang	542.81
PM7_Electron_Affinity_ev	0.257
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	9.205
PM7_Global_Hardness_ev	4.6025
PM7_Global_Softness_ev	0.21727322107550245
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.150625
PM7_Electrophilicity_ev	2.565425339489408
OPENEYE_Name	2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]acetate
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)[O-])NC(=O)C(C)NC(=O)C(Cc2ccc(cc2)O)[NH3+]
Canonical_SMILES	OC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C)Cc1ccccc1
InChI	1/C23H28N4O6/c1-14(26-22(32)18(24)11-16-7-9-17(28)10-8-16)21(31)27-19(23(33)25-13-20(29)30)12-15-5-3-2-4-6-15/h2-10,14,18-19,28H,11-13,24H2,1H3,(H,25,33)(H,26,32)(H,27,31)(H,29,30)/f/h24-27H
InChI_3D	1S/C23H28N4O6/c1-14(26-22(32)18(24)11-16-7-9-17(28)10-8-16)21(31)27-19(23(33)25-13-20(29)30)12-15-5-3-2-4-6-15/h2-10,14,18-19,28H,11-13,24H2,1H3,(H,25,33)(H,26,32)(H,27,31)(H,29,30)/p+1/t14-,18+,19+/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,9,19,18,20,22,10,11,12,23,21,16,14,15,13,24,25,27,26,32,31,33,29,30,28/E:(3,4)(5,6)(7,8)(9,10)(29,30)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10;s11;s16;s13s18;s14s17;s15s19;s23;s13s20;s14s21;s15s22;d13;d14;d15;d16;s12;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s26;s27;s32;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1325,8.24,0;-5.8675,8.24,0;-4.1325,9.2452,0;-5.8675,9.2452,0;0,2.0104,0;-5,7.7425,0;-5,9.7529,0;0,5.0104,0;-1.5,4.8764,0;-4,5.7425,0;2.5981,4.5104,0;-2.5,5.8764,0;0,3.0104,0;-5,6.7425,0;1.732,5.0104,0;0,4.0104,0;-2.5,4.8764,0;-5,5.7425,0;-6,5.7425,0;.866,5.5104,0;-1,4.0104,0;-3.5,4.8764,0;-.866,5.5104,0;-1,5.7425,0;-3.5,6.6085,0;2.5981,3.5104,0;-5,10.7529,0;3.4641,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6999,7.9893,0;-6.3002,7.9893,0;-3.6988,9.4939,0;-6.3012,9.4939,0;-2,5.8764,0;-3,5.8764,0;-2.5,6.3764,0;.5,3.0104,0;-.5,3.0104,0;-5.5,6.7425,0;-4.5,6.7425,0;1.4821,4.5774,0;1.982,5.4434,0;.5,4.0104,0;-2.5,4.3764,0;-5,5.2425,0;-6,6.2425,0;-6,5.2425,0;.866,6.0104,0;-1.25,3.5774,0;-3.75,4.4434,0;-4.567,11.0029,0;-6.5,5.7425,0;
Duplicates	CHEMBL5196508_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196508_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196508_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196508_p7.sdf