CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109044_p7 (9690)

Formula C₂₀H₃₅N₆O₆

MW 455.53

InChIKey YYZKHEUYNRGIBJ-IUWZKVJHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.7

logP 1.3695

PSA 197.77

MR 116.787

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.64052

PM7_Total_Energy_ev -5812.93232

PM7_Electronic_Energy_ev -55877.14022

PM7_Dipole_Debye 14.01038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.269

PM7_LUMO_Energy_ev -3.307

PM7_COSMO_Area_square_ang 429.74

PM7_COSMO_Volue_cubic_ang 560.72

PM7_Electron_Affinity_ev 3.307

PM7_Ionization_Energy_ev 12.269

PM7_Energy_Gap_ev 8.962

PM7_Global_Hardness_ev 4.481

PM7_Global_Softness_ev 0.2231644722160232

PM7_Chemical_Potential_ev -7.788

PM7_Electronigativity_ev 7.788

PM7_Back_Donation_Energy_ev -1.12025

PM7_Electrophilicity_ev 6.767791118054006

OPENEYE_Name [(4~{S})-4-[[(1~{R},2~{R})-2-[acetamido-(2-ethoxy-2-oxo-ethyl)carbamoyl]cyclohexanecarbonyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES C(=O)C(CCC[NH+]=C(N)N)NC(=O)C1CCCCC1C(=O)N(CC(=O)OCC)NC(=O)C

Canonical_SMILES CCOC(=O)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCC[NH]=C(N)N)C=O)NC(=O)C

InChI 1/C20H34N6O6/c1-3-32-17(29)11-26(25-13(2)28)19(31)16-9-5-4-8-15(16)18(30)24-14(12-27)7-6-10-23-20(21)22/h12,14-16H,3-11H2,1-2H3,(H,24,30)(H,25,28)(H4,21,22,23)/p+1/fC20H35N6O6/h23-25H,21-22H2/q+1

InChI_3D 1S/C20H35N6O6/c1-3-32-17(29)11-26(25-13(2)28)19(31)16-9-5-4-8-15(16)18(30)24-14(12-27)7-6-10-23-20(21)22/h12,14-16,23H,3-11,21-22H2,1-2H3,(H,24,30)(H,25,28)/t14-,15+,16+/m0/s1

AuxInfo 1/1/N:14,13,19,7,8,16,17,9,10,18,15,1,4,20,11,12,5,2,3,6,22,23,21,24,25,26,27,30,31,28,29,32/E:(21,22)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s2s9;s3s10s11;s4;;s5;;s16;s16;s14;s1s17;d6s18;s6;s6;s2s20;s4;s3s15s25;d1;d2;d3;d4;d5;s5s19;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s23;s23;s24;s25;s21;/rC:3.1494,5.1912,0;1.4725,3.1448,0;-1.1275,3.3488,0;-3.4366,2.0572,0;-3.4006,4.7027,0;6.7268,1.8846,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.0809,2.822,0;-5.6736,6.0567,0;-2.7563,3.938,0;4.6804,3.5615,0;3.742,3.9072,0;5.6187,3.2158,0;-5.0293,5.2919,0;2.8037,4.2529,0;6.5571,2.8701,0;7.6652,1.5389,0;5.9583,1.2448,0;2.458,3.3146,0;-2.4521,2.2328,0;-2.112,3.1732,0;4.1349,5.361,0;.8327,3.9134,0;-.7873,4.2891,0;-3.7768,1.1169,0;-3.0604,5.6431,0;-4.385,4.5272,0;2.8295,5.5755,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-4.4633,2.4999,0;-3.6985,3.1442,0;-4.4031,3.2044,0;-6.056,5.7346,0;-5.2912,6.3789,0;-5.9958,6.4391,0;-3.1387,3.6158,0;-2.3739,4.2601,0;4.5075,3.0923,0;4.8532,4.0307,0;3.9149,4.3764,0;3.5692,3.438,0;5.4459,2.7466,0;5.7916,3.6849,0;-4.6469,5.6141,0;-5.4117,4.9698,0;2.3345,4.4258,0;8.0495,1.8587,0;7.7501,1.0461,0;6.0431,.7521,0;5.4891,1.4177,0;2.7779,2.9303,0;-2.13,1.8504,0;6.9413,3.1899,0;

Duplicates CHEMBL109044_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109044_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109044_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109044_p7.sdf

Formula	C₂₀H₃₅N₆O₆
MW	455.53
InChIKey	YYZKHEUYNRGIBJ-IUWZKVJHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.7
logP	1.3695
PSA	197.77
MR	116.787
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.64052
PM7_Total_Energy_ev	-5812.93232
PM7_Electronic_Energy_ev	-55877.14022
PM7_Dipole_Debye	14.01038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.269
PM7_LUMO_Energy_ev	-3.307
PM7_COSMO_Area_square_ang	429.74
PM7_COSMO_Volue_cubic_ang	560.72
PM7_Electron_Affinity_ev	3.307
PM7_Ionization_Energy_ev	12.269
PM7_Energy_Gap_ev	8.962
PM7_Global_Hardness_ev	4.481
PM7_Global_Softness_ev	0.2231644722160232
PM7_Chemical_Potential_ev	-7.788
PM7_Electronigativity_ev	7.788
PM7_Back_Donation_Energy_ev	-1.12025
PM7_Electrophilicity_ev	6.767791118054006
OPENEYE_Name	[(4~{S})-4-[[(1~{R},2~{R})-2-[acetamido-(2-ethoxy-2-oxo-ethyl)carbamoyl]cyclohexanecarbonyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	C(=O)C(CCC[NH+]=C(N)N)NC(=O)C1CCCCC1C(=O)N(CC(=O)OCC)NC(=O)C
Canonical_SMILES	CCOC(=O)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCC[NH]=C(N)N)C=O)NC(=O)C
InChI	1/C20H34N6O6/c1-3-32-17(29)11-26(25-13(2)28)19(31)16-9-5-4-8-15(16)18(30)24-14(12-27)7-6-10-23-20(21)22/h12,14-16H,3-11H2,1-2H3,(H,24,30)(H,25,28)(H4,21,22,23)/p+1/fC20H35N6O6/h23-25H,21-22H2/q+1
InChI_3D	1S/C20H35N6O6/c1-3-32-17(29)11-26(25-13(2)28)19(31)16-9-5-4-8-15(16)18(30)24-14(12-27)7-6-10-23-20(21)22/h12,14-16,23H,3-11,21-22H2,1-2H3,(H,24,30)(H,25,28)/t14-,15+,16+/m0/s1
AuxInfo	1/1/N:14,13,19,7,8,16,17,9,10,18,15,1,4,20,11,12,5,2,3,6,22,23,21,24,25,26,27,30,31,28,29,32/E:(21,22)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s2s9;s3s10s11;s4;;s5;;s16;s16;s14;s1s17;d6s18;s6;s6;s2s20;s4;s3s15s25;d1;d2;d3;d4;d5;s5s19;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s23;s23;s24;s25;s21;/rC:3.1494,5.1912,0;1.4725,3.1448,0;-1.1275,3.3488,0;-3.4366,2.0572,0;-3.4006,4.7027,0;6.7268,1.8846,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.0809,2.822,0;-5.6736,6.0567,0;-2.7563,3.938,0;4.6804,3.5615,0;3.742,3.9072,0;5.6187,3.2158,0;-5.0293,5.2919,0;2.8037,4.2529,0;6.5571,2.8701,0;7.6652,1.5389,0;5.9583,1.2448,0;2.458,3.3146,0;-2.4521,2.2328,0;-2.112,3.1732,0;4.1349,5.361,0;.8327,3.9134,0;-.7873,4.2891,0;-3.7768,1.1169,0;-3.0604,5.6431,0;-4.385,4.5272,0;2.8295,5.5755,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-4.4633,2.4999,0;-3.6985,3.1442,0;-4.4031,3.2044,0;-6.056,5.7346,0;-5.2912,6.3789,0;-5.9958,6.4391,0;-3.1387,3.6158,0;-2.3739,4.2601,0;4.5075,3.0923,0;4.8532,4.0307,0;3.9149,4.3764,0;3.5692,3.438,0;5.4459,2.7466,0;5.7916,3.6849,0;-4.6469,5.6141,0;-5.4117,4.9698,0;2.3345,4.4258,0;8.0495,1.8587,0;7.7501,1.0461,0;6.0431,.7521,0;5.4891,1.4177,0;2.7779,2.9303,0;-2.13,1.8504,0;6.9413,3.1899,0;
Duplicates	CHEMBL109044_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109044_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109044_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109044_p7.sdf