CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109327_p7 (10013)

Formula C₃₂H₄₅N₅O₇

MW 611.74

InChIKey OLHDSEHCXLLTLE-JYMCIVBJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 91

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 1.48

logP 1.9178

PSA 201.57

MR 167.631

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.86461

PM7_Total_Energy_ev -7538.84043

PM7_Electronic_Energy_ev -85315.21785

PM7_Dipole_Debye 7.22134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 572.17

PM7_COSMO_Volue_cubic_ang 760.86

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 8.877

PM7_Global_Hardness_ev 4.4385

PM7_Global_Softness_ev 0.22530134054297624

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -1.109625

PM7_Electrophilicity_ev 2.4363129717246816

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxy-2,6-dimethyl-phenyl)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(Cc2c(cc(cc2C)O)C)[NH3+])C

Canonical_SMILES O=C(CNC(=O)[C@H](Cc1c(C)cc(cc1C)O)[NH3+])NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1c(C)cccc1C

InChI 1/C32H45N5O7/c1-17(2)10-27(32(43)44)37-31(42)26(14-24-18(3)8-7-9-19(24)4)36-29(40)16-34-28(39)15-35-30(41)25(33)13-23-20(5)11-22(38)12-21(23)6/h7-9,11-12,17,25-27,38H,10,13-16,33H2,1-6H3,(H,34,39)(H,35,41)(H,36,40)(H,37,42)(H,43,44)/f/h33-37H

InChI_3D 1S/C32H45N5O7/c1-17(2)10-27(32(43)44)37-31(42)26(14-24-18(3)8-7-9-19(24)4)36-29(40)16-34-28(39)15-35-30(41)25(33)13-23-20(5)11-22(38)12-21(23)6/h7-9,11-12,17,25-27,38H,10,13-16,33H2,1-6H3,(H,34,39)(H,35,41)(H,36,40)(H,37,42)(H,43,44)/p+1/t25-,26+,27-/m0/s1

AuxInfo 1/1/N:22,23,18,19,20,21,1,2,3,28,4,5,25,24,26,27,32,6,7,8,9,12,11,10,29,30,31,13,14,15,16,17,33,34,35,36,37,43,38,39,40,41,42,44/E:(1,2)(3,4)(5,6)(8,9)(11,12)(18,19)(20,21)(43,44)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;d6s7;s8d9;s4d5;;;;;;s6;s7;s8;s9;;;s10;s11;s13;s14;;s15s25;s16s24;s17s28;s22s23s28;s29;s13s27;s15s26;s14s30;s16s31;d13;d14;d15;d16;d17;s12;s17;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s35;s36;s37;s43;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;11.0027,5.7439,0;11.0027,4.0089,0;-.8675,1.5027,0;.8675,1.5027,0;9.9975,5.7439,0;9.9975,4.0089,0;0,2.0104,0;9.5,4.8764,0;11.5104,4.8764,0;4,4.0104,0;1.5,4.8764,0;6.5,4.8764,0;0,5.0104,0;-.866,7.5104,0;-1.735,2.0001,0;2.3856,2.3732,0;9.4962,6.6092,0;9.4962,3.1436,0;-2.866,5.5104,0;-3.866,6.5104,0;0,3.0104,0;8.5,4.8764,0;5,4.0104,0;2.5,4.8764,0;-1.866,6.5104,0;7.5,4.8764,0;0,4.0104,0;-.866,6.5104,0;-2.866,6.5104,0;7.5,5.8764,0;3.5,4.8764,0;6,4.0104,0;1,4.0104,0;-.866,5.5104,0;3.5,3.1444,0;1,5.7425,0;6,5.7425,0;.866,5.5104,0;0,8.0104,0;12.5104,4.8764,0;-1.7321,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;11.2514,6.1777,0;11.2514,3.5752,0;-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;9.0636,6.3586,0;9.9289,6.8599,0;9.2456,7.0419,0;9.9289,2.893,0;9.0636,3.3943,0;9.2456,2.711,0;-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;-.5,3.0104,0;.5,3.0104,0;8.5,4.3764,0;8.5,5.3764,0;5,4.5104,0;5,3.5104,0;2.5,5.3764,0;2.5,4.3764,0;-1.866,6.0104,0;-1.866,7.0104,0;7.5,4.3764,0;-.5,4.0104,0;-.366,6.5104,0;-2.866,7.0104,0;7,5.8764,0;8,5.8764,0;3.75,5.3094,0;6.25,3.5774,0;1.25,3.5774,0;-1.299,5.2604,0;12.7604,5.3094,0;7.5,6.3764,0;

Duplicates CHEMBL109327_p7;CHEMBL111028_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109327_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109327_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109327_p7.sdf

Formula	C₃₂H₄₅N₅O₇
MW	611.74
InChIKey	OLHDSEHCXLLTLE-JYMCIVBJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	91
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	1.48
logP	1.9178
PSA	201.57
MR	167.631
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.86461
PM7_Total_Energy_ev	-7538.84043
PM7_Electronic_Energy_ev	-85315.21785
PM7_Dipole_Debye	7.22134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	572.17
PM7_COSMO_Volue_cubic_ang	760.86
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	8.877
PM7_Global_Hardness_ev	4.4385
PM7_Global_Softness_ev	0.22530134054297624
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-1.109625
PM7_Electrophilicity_ev	2.4363129717246816
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxy-2,6-dimethyl-phenyl)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(Cc2c(cc(cc2C)O)C)[NH3+])C
Canonical_SMILES	O=C(CNC(=O)[C@H](Cc1c(C)cc(cc1C)O)[NH3+])NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1c(C)cccc1C
InChI	1/C32H45N5O7/c1-17(2)10-27(32(43)44)37-31(42)26(14-24-18(3)8-7-9-19(24)4)36-29(40)16-34-28(39)15-35-30(41)25(33)13-23-20(5)11-22(38)12-21(23)6/h7-9,11-12,17,25-27,38H,10,13-16,33H2,1-6H3,(H,34,39)(H,35,41)(H,36,40)(H,37,42)(H,43,44)/f/h33-37H
InChI_3D	1S/C32H45N5O7/c1-17(2)10-27(32(43)44)37-31(42)26(14-24-18(3)8-7-9-19(24)4)36-29(40)16-34-28(39)15-35-30(41)25(33)13-23-20(5)11-22(38)12-21(23)6/h7-9,11-12,17,25-27,38H,10,13-16,33H2,1-6H3,(H,34,39)(H,35,41)(H,36,40)(H,37,42)(H,43,44)/p+1/t25-,26+,27-/m0/s1
AuxInfo	1/1/N:22,23,18,19,20,21,1,2,3,28,4,5,25,24,26,27,32,6,7,8,9,12,11,10,29,30,31,13,14,15,16,17,33,34,35,36,37,43,38,39,40,41,42,44/E:(1,2)(3,4)(5,6)(8,9)(11,12)(18,19)(20,21)(43,44)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;d6s7;s8d9;s4d5;;;;;;s6;s7;s8;s9;;;s10;s11;s13;s14;;s15s25;s16s24;s17s28;s22s23s28;s29;s13s27;s15s26;s14s30;s16s31;d13;d14;d15;d16;d17;s12;s17;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s35;s36;s37;s43;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;11.0027,5.7439,0;11.0027,4.0089,0;-.8675,1.5027,0;.8675,1.5027,0;9.9975,5.7439,0;9.9975,4.0089,0;0,2.0104,0;9.5,4.8764,0;11.5104,4.8764,0;4,4.0104,0;1.5,4.8764,0;6.5,4.8764,0;0,5.0104,0;-.866,7.5104,0;-1.735,2.0001,0;2.3856,2.3732,0;9.4962,6.6092,0;9.4962,3.1436,0;-2.866,5.5104,0;-3.866,6.5104,0;0,3.0104,0;8.5,4.8764,0;5,4.0104,0;2.5,4.8764,0;-1.866,6.5104,0;7.5,4.8764,0;0,4.0104,0;-.866,6.5104,0;-2.866,6.5104,0;7.5,5.8764,0;3.5,4.8764,0;6,4.0104,0;1,4.0104,0;-.866,5.5104,0;3.5,3.1444,0;1,5.7425,0;6,5.7425,0;.866,5.5104,0;0,8.0104,0;12.5104,4.8764,0;-1.7321,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;11.2514,6.1777,0;11.2514,3.5752,0;-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;9.0636,6.3586,0;9.9289,6.8599,0;9.2456,7.0419,0;9.9289,2.893,0;9.0636,3.3943,0;9.2456,2.711,0;-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;-.5,3.0104,0;.5,3.0104,0;8.5,4.3764,0;8.5,5.3764,0;5,4.5104,0;5,3.5104,0;2.5,5.3764,0;2.5,4.3764,0;-1.866,6.0104,0;-1.866,7.0104,0;7.5,4.3764,0;-.5,4.0104,0;-.366,6.5104,0;-2.866,7.0104,0;7,5.8764,0;8,5.8764,0;3.75,5.3094,0;6.25,3.5774,0;1.25,3.5774,0;-1.299,5.2604,0;12.7604,5.3094,0;7.5,6.3764,0;
Duplicates	CHEMBL109327_p7;CHEMBL111028_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109327_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109327_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109327_p7.sdf