CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109044_p0 (9689)

Formula C₂₀H₃₄N₆O₆

MW 454.53

InChIKey YYZKHEUYNRGIBJ-LRRBYETBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.7

logP 1.1553

PSA 186.28

MR 115.824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.16261

PM7_Total_Energy_ev -5804.90001

PM7_Electronic_Energy_ev -54956.18958

PM7_Dipole_Debye 11.29912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 438.02

PM7_COSMO_Volue_cubic_ang 560.23

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 2.468093844011142

OPENEYE_Name ethyl 2-[acetamido-[(1~{R},2~{R})-2-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]cyclohexanecarbonyl]amino]acetate

SMILES C(=O)C(CCCN=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](CCCN=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)/f/h24-25H,21-22H2

InChI_3D 1S/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)/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:66cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.8901,4.4875,0;1.2132,2.441,0;-1.1275,3.3488,0;-3.4366,2.0572,0;-3.4006,4.7027,0;6.4675,1.1808,0;;-.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;4.4211,2.8577,0;3.4828,3.2034,0;5.3594,2.512,0;-5.0293,5.2919,0;2.5444,3.5492,0;6.2978,2.1663,0;5.699,.541,0;7.4059,.8351,0;2.1987,2.6108,0;-2.4521,2.2328,0;-2.112,3.1732,0;3.8756,4.6573,0;.5734,3.2096,0;-.7873,4.2891,0;-3.7768,1.1169,0;-3.0604,5.6431,0;-4.385,4.5272,0;2.5702,4.8718,0;.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;4.2482,2.3886,0;4.5939,3.3269,0;3.6556,3.6726,0;3.3099,2.7343,0;5.5323,2.9812,0;5.1866,2.0428,0;-4.6469,5.6141,0;-5.4117,4.9698,0;2.0752,3.722,0;5.2298,.7139,0;5.7839,.0483,0;7.4908,.3424,0;7.7902,1.155,0;2.5186,2.2265,0;-2.13,1.8504,0;

Duplicates CHEMBL109044_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109044_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109044_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109044_p0.sdf

Formula	C₂₀H₃₄N₆O₆
MW	454.53
InChIKey	YYZKHEUYNRGIBJ-LRRBYETBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.7
logP	1.1553
PSA	186.28
MR	115.824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.16261
PM7_Total_Energy_ev	-5804.90001
PM7_Electronic_Energy_ev	-54956.18958
PM7_Dipole_Debye	11.29912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	438.02
PM7_COSMO_Volue_cubic_ang	560.23
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	2.468093844011142
OPENEYE_Name	ethyl 2-[acetamido-[(1~{R},2~{R})-2-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]cyclohexanecarbonyl]amino]acetate
SMILES	C(=O)C(CCCN=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](CCCN=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)/f/h24-25H,21-22H2
InChI_3D	1S/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)/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:66cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.8901,4.4875,0;1.2132,2.441,0;-1.1275,3.3488,0;-3.4366,2.0572,0;-3.4006,4.7027,0;6.4675,1.1808,0;;-.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;4.4211,2.8577,0;3.4828,3.2034,0;5.3594,2.512,0;-5.0293,5.2919,0;2.5444,3.5492,0;6.2978,2.1663,0;5.699,.541,0;7.4059,.8351,0;2.1987,2.6108,0;-2.4521,2.2328,0;-2.112,3.1732,0;3.8756,4.6573,0;.5734,3.2096,0;-.7873,4.2891,0;-3.7768,1.1169,0;-3.0604,5.6431,0;-4.385,4.5272,0;2.5702,4.8718,0;.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;4.2482,2.3886,0;4.5939,3.3269,0;3.6556,3.6726,0;3.3099,2.7343,0;5.5323,2.9812,0;5.1866,2.0428,0;-4.6469,5.6141,0;-5.4117,4.9698,0;2.0752,3.722,0;5.2298,.7139,0;5.7839,.0483,0;7.4908,.3424,0;7.7902,1.155,0;2.5186,2.2265,0;-2.13,1.8504,0;
Duplicates	CHEMBL109044_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109044_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109044_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109044_p0.sdf