CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109554_p7 (10272)

Formula C₃₀H₄₁N₅O₇

MW 583.68

InChIKey CFAAVEWLIQGTCN-HYSXLOQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.89

logP 1.301

PSA 201.57

MR 157.699

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.5269

PM7_Total_Energy_ev -7238.70855

PM7_Electronic_Energy_ev -79906.67546

PM7_Dipole_Debye 7.3739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 543.22

PM7_COSMO_Volue_cubic_ang 716.75

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 8.763

PM7_Global_Hardness_ev 4.3815

PM7_Global_Softness_ev 0.22823234052265207

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -1.095375

PM7_Electrophilicity_ev 2.6981520312678304

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methyl-pentanoate

SMILES c1cc(c(c(c1)C)CC(C(=O)NC(C(=O)[O-])CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)[NH3+])C

Canonical_SMILES CC(C[C@@H](C(=O)O)NC(=O)[C@@H](Cc1c(C)cccc1C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C

InChI 1/C30H41N5O7/c1-17(2)12-25(30(41)42)35-29(40)24(14-22-18(3)6-5-7-19(22)4)34-27(38)16-32-26(37)15-33-28(39)23(31)13-20-8-10-21(36)11-9-20/h5-11,17,23-25,36H,12-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/f/h31-35H

InChI_3D 1S/C30H41N5O7/c1-17(2)12-25(30(41)42)35-29(40)24(14-22-18(3)6-5-7-19(22)4)34-27(38)16-32-26(37)15-33-28(39)23(31)13-20-8-10-21(36)11-9-20/h5-11,17,23-25,36H,12-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/p+1/t23-,24+,25-/m0/s1

AuxInfo 1/1/N:20,21,18,19,1,2,3,4,5,6,7,26,22,23,24,25,30,9,10,8,12,11,27,28,29,13,14,15,16,17,31,32,33,34,35,41,36,37,38,39,40,42/E:(1,2)(3,4)(6,7)(8,9)(10,11)(18,19)(41,42)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s4d5;s2;d3;d9s10;s6d7;;;;;;s9;s10;;;s8;s11;s13;s14;;s15s22;s16s23;s17s26;s20s21s26;s27;s13s25;s15s24;s14s28;s16s29;d13;d14;d15;d16;d17;s12;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s34;s35;s41;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;6.6325,9.106,0;8.3675,9.106,0;6.6325,10.1112,0;8.3675,10.1112,0;7.5,8.6085,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;7.5,10.6189,0;4,5.7425,0;1.5,4.8764,0;6.5,6.6085,0;0,5.0104,0;-.866,7.5104,0;-1.735,2.0001,0;2.3856,2.3732,0;-2.866,5.5104,0;-3.866,6.5104,0;7.5,7.6085,0;0,3.0104,0;5,5.7425,0;2.5,4.8764,0;-1.866,6.5104,0;7.5,6.6085,0;0,4.0104,0;-.866,6.5104,0;-2.866,6.5104,0;7.5,5.6085,0;3.5,4.8764,0;6,5.7425,0;1,4.0104,0;-.866,5.5104,0;3.5,6.6085,0;1,5.7425,0;6,7.4745,0;.866,5.5104,0;0,8.0104,0;7.5,11.6189,0;-1.7321,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.1998,8.8554,0;8.8001,8.8554,0;6.1987,10.3599,0;8.8012,10.3599,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.366,5.5104,0;-3.366,5.5104,0;-2.866,5.0104,0;-3.866,6.0104,0;-3.866,7.0104,0;-4.366,6.5104,0;8,7.6085,0;7,7.6085,0;.5,3.0104,0;-.5,3.0104,0;5,6.2425,0;5,5.2425,0;2.5,5.3764,0;2.5,4.3764,0;-1.866,6.0104,0;-1.866,7.0104,0;8,6.6085,0;-.5,4.0104,0;-.366,6.5104,0;-2.866,7.0104,0;8,5.6085,0;7,5.6085,0;3.75,4.4434,0;6.25,5.3094,0;1.25,3.5774,0;-1.299,5.2604,0;7.067,11.8689,0;7.5,5.1085,0;

Duplicates CHEMBL109554_p7;CHEMBL112708_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109554_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109554_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109554_p7.sdf

Formula	C₃₀H₄₁N₅O₇
MW	583.68
InChIKey	CFAAVEWLIQGTCN-HYSXLOQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.89
logP	1.301
PSA	201.57
MR	157.699
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.5269
PM7_Total_Energy_ev	-7238.70855
PM7_Electronic_Energy_ev	-79906.67546
PM7_Dipole_Debye	7.3739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	543.22
PM7_COSMO_Volue_cubic_ang	716.75
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	8.763
PM7_Global_Hardness_ev	4.3815
PM7_Global_Softness_ev	0.22823234052265207
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-1.095375
PM7_Electrophilicity_ev	2.6981520312678304
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methyl-pentanoate
SMILES	c1cc(c(c(c1)C)CC(C(=O)NC(C(=O)[O-])CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)[NH3+])C
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)[C@@H](Cc1c(C)cccc1C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C
InChI	1/C30H41N5O7/c1-17(2)12-25(30(41)42)35-29(40)24(14-22-18(3)6-5-7-19(22)4)34-27(38)16-32-26(37)15-33-28(39)23(31)13-20-8-10-21(36)11-9-20/h5-11,17,23-25,36H,12-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/f/h31-35H
InChI_3D	1S/C30H41N5O7/c1-17(2)12-25(30(41)42)35-29(40)24(14-22-18(3)6-5-7-19(22)4)34-27(38)16-32-26(37)15-33-28(39)23(31)13-20-8-10-21(36)11-9-20/h5-11,17,23-25,36H,12-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/p+1/t23-,24+,25-/m0/s1
AuxInfo	1/1/N:20,21,18,19,1,2,3,4,5,6,7,26,22,23,24,25,30,9,10,8,12,11,27,28,29,13,14,15,16,17,31,32,33,34,35,41,36,37,38,39,40,42/E:(1,2)(3,4)(6,7)(8,9)(10,11)(18,19)(41,42)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s4d5;s2;d3;d9s10;s6d7;;;;;;s9;s10;;;s8;s11;s13;s14;;s15s22;s16s23;s17s26;s20s21s26;s27;s13s25;s15s24;s14s28;s16s29;d13;d14;d15;d16;d17;s12;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s34;s35;s41;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;6.6325,9.106,0;8.3675,9.106,0;6.6325,10.1112,0;8.3675,10.1112,0;7.5,8.6085,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;7.5,10.6189,0;4,5.7425,0;1.5,4.8764,0;6.5,6.6085,0;0,5.0104,0;-.866,7.5104,0;-1.735,2.0001,0;2.3856,2.3732,0;-2.866,5.5104,0;-3.866,6.5104,0;7.5,7.6085,0;0,3.0104,0;5,5.7425,0;2.5,4.8764,0;-1.866,6.5104,0;7.5,6.6085,0;0,4.0104,0;-.866,6.5104,0;-2.866,6.5104,0;7.5,5.6085,0;3.5,4.8764,0;6,5.7425,0;1,4.0104,0;-.866,5.5104,0;3.5,6.6085,0;1,5.7425,0;6,7.4745,0;.866,5.5104,0;0,8.0104,0;7.5,11.6189,0;-1.7321,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.1998,8.8554,0;8.8001,8.8554,0;6.1987,10.3599,0;8.8012,10.3599,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.366,5.5104,0;-3.366,5.5104,0;-2.866,5.0104,0;-3.866,6.0104,0;-3.866,7.0104,0;-4.366,6.5104,0;8,7.6085,0;7,7.6085,0;.5,3.0104,0;-.5,3.0104,0;5,6.2425,0;5,5.2425,0;2.5,5.3764,0;2.5,4.3764,0;-1.866,6.0104,0;-1.866,7.0104,0;8,6.6085,0;-.5,4.0104,0;-.366,6.5104,0;-2.866,7.0104,0;8,5.6085,0;7,5.6085,0;3.75,4.4434,0;6.25,5.3094,0;1.25,3.5774,0;-1.299,5.2604,0;7.067,11.8689,0;7.5,5.1085,0;
Duplicates	CHEMBL109554_p7;CHEMBL112708_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109554_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109554_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109554_p7.sdf