CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109659 (10392)

Formula C₃₂H₄₅N₅O₆

MW 595.74

InChIKey GRBLLSXFQIFAES-AEIPBMLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 89

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.71

logP 3.8161

PSA 179.72

MR 164.483

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.97029

PM7_Total_Energy_ev -7244.09589

PM7_Electronic_Energy_ev -81914.77512

PM7_Dipole_Debye 2.86041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.142

PM7_COSMO_Area_square_ang 554.73

PM7_COSMO_Volue_cubic_ang 763.5

PM7_Electron_Affinity_ev 0.142

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 2.287851761138325

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-3-(4-hydroxy-2,6-dimethyl-phenyl)-2-methyl-propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(C)Cc2c(cc(cc2C)O)C

Canonical_SMILES CC(C[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c(C)cc(cc1C)O)C)C)C

InChI 1/C32H45N5O6/c1-18(2)12-26(29(33)40)37-32(43)27(16-23-10-8-7-9-11-23)36-28(39)17-34-31(42)22(6)35-30(41)21(5)15-25-19(3)13-24(38)14-20(25)4/h7-11,13-14,18,21-22,26-27,38H,12,15-17H2,1-6H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,39)(H,37,43)/f/h34-37H,33H2

InChI_3D 1S/C32H45N5O6/c1-18(2)12-26(29(33)40)37-32(43)27(16-23-10-8-7-9-11-23)36-28(39)17-34-31(42)22(6)35-30(41)21(5)15-25-19(3)13-24(38)14-20(25)4/h7-11,13-14,18,21-22,26-27,38H,12,15-17H2,1-6H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,39)(H,37,43)/t21-,22-,26-,27-/m0/s1

AuxInfo 1/1/N:22,23,18,19,20,21,1,2,3,4,5,27,6,7,25,24,26,32,9,10,28,30,8,12,11,29,31,13,15,14,16,17,33,34,36,35,37,43,38,40,39,41,42/E:(1,2)(3,4)(8,9)(10,11)(13,14)(19,20)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;;;s9;s10;;;;;s8;s11;s13;;s14s20s25;s15s27;s16s21;s17s24;s22s23s27;s15;s16s26;s13s31;s14s30;s17s29;d13;d14;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;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;s29;s30;s31;s32;s33;s33;s34;s35;s36;s37;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.6992,9.6085,0;-7.8317,11.1111,0;0,2.0104,0;-7.8287,9.1059,0;-6.9612,10.6085,0;-6.9641,9.6085,0;-8.7052,10.6137,0;-1.5,4.8764,0;-4.366,8.1085,0;3.5,4.8764,0;-4,5.7425,0;1,4.0104,0;-7.8272,8.106,0;-6.0945,11.1072,0;-4.7321,9.4745,0;-3,7.4745,0;1.5,6.8764,0;2.5,7.8764,0;0,3.0104,0;-6.0981,9.1085,0;-2.5,4.8764,0;2.5,5.8764,0;-5.2321,8.6085,0;2.5,4.8764,0;-3.5,6.6085,0;0,4.0104,0;2.5,6.8764,0;4,4.0104,0;-3.5,4.8764,0;-1,4.0104,0;-4.366,7.1085,0;1.5,4.8764,0;-1,5.7425,0;-3.5,8.6085,0;4,5.7425,0;-5,5.7425,0;1.5,3.1444,0;-9.5712,11.1137,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.1315,9.3573,0;-7.8303,11.6111,0;-7.3272,8.1067,0;-8.3272,8.1052,0;-7.8265,7.606,0;-6.3438,11.5406,0;-5.8451,10.6739,0;-5.6611,11.3566,0;-5.1651,9.7245,0;-4.299,9.2245,0;-4.4821,9.9075,0;-2.567,7.2245,0;-3.433,7.7245,0;-2.75,7.9075,0;1.5,6.3764,0;1.5,7.3764,0;1,6.8764,0;2,7.8764,0;2.5,8.3764,0;3,7.8764,0;.5,3.0104,0;-.5,3.0104,0;-5.8481,9.5415,0;-6.3481,8.6755,0;-2.5,5.3764,0;-2.5,4.3764,0;2,5.8764,0;3,5.8764,0;-5.4821,8.1755,0;2.5,4.3764,0;-3.067,6.3585,0;0,4.5104,0;3,6.8764,0;3.75,3.5774,0;4.5,4.0104,0;-3.75,4.4434,0;-1.25,3.5774,0;-4.799,6.8585,0;1.25,5.3094,0;-10.0042,10.8637,0;

Duplicates CHEMBL109659

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109659.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109659.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109659.sdf

Formula	C₃₂H₄₅N₅O₆
MW	595.74
InChIKey	GRBLLSXFQIFAES-AEIPBMLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	89
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.71
logP	3.8161
PSA	179.72
MR	164.483
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.97029
PM7_Total_Energy_ev	-7244.09589
PM7_Electronic_Energy_ev	-81914.77512
PM7_Dipole_Debye	2.86041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.142
PM7_COSMO_Area_square_ang	554.73
PM7_COSMO_Volue_cubic_ang	763.5
PM7_Electron_Affinity_ev	0.142
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	2.287851761138325
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-3-(4-hydroxy-2,6-dimethyl-phenyl)-2-methyl-propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(C)Cc2c(cc(cc2C)O)C
Canonical_SMILES	CC(C[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c(C)cc(cc1C)O)C)C)C
InChI	1/C32H45N5O6/c1-18(2)12-26(29(33)40)37-32(43)27(16-23-10-8-7-9-11-23)36-28(39)17-34-31(42)22(6)35-30(41)21(5)15-25-19(3)13-24(38)14-20(25)4/h7-11,13-14,18,21-22,26-27,38H,12,15-17H2,1-6H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,39)(H,37,43)/f/h34-37H,33H2
InChI_3D	1S/C32H45N5O6/c1-18(2)12-26(29(33)40)37-32(43)27(16-23-10-8-7-9-11-23)36-28(39)17-34-31(42)22(6)35-30(41)21(5)15-25-19(3)13-24(38)14-20(25)4/h7-11,13-14,18,21-22,26-27,38H,12,15-17H2,1-6H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,39)(H,37,43)/t21-,22-,26-,27-/m0/s1
AuxInfo	1/1/N:22,23,18,19,20,21,1,2,3,4,5,27,6,7,25,24,26,32,9,10,28,30,8,12,11,29,31,13,15,14,16,17,33,34,36,35,37,43,38,40,39,41,42/E:(1,2)(3,4)(8,9)(10,11)(13,14)(19,20)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;;;s9;s10;;;;;s8;s11;s13;;s14s20s25;s15s27;s16s21;s17s24;s22s23s27;s15;s16s26;s13s31;s14s30;s17s29;d13;d14;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;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;s29;s30;s31;s32;s33;s33;s34;s35;s36;s37;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.6992,9.6085,0;-7.8317,11.1111,0;0,2.0104,0;-7.8287,9.1059,0;-6.9612,10.6085,0;-6.9641,9.6085,0;-8.7052,10.6137,0;-1.5,4.8764,0;-4.366,8.1085,0;3.5,4.8764,0;-4,5.7425,0;1,4.0104,0;-7.8272,8.106,0;-6.0945,11.1072,0;-4.7321,9.4745,0;-3,7.4745,0;1.5,6.8764,0;2.5,7.8764,0;0,3.0104,0;-6.0981,9.1085,0;-2.5,4.8764,0;2.5,5.8764,0;-5.2321,8.6085,0;2.5,4.8764,0;-3.5,6.6085,0;0,4.0104,0;2.5,6.8764,0;4,4.0104,0;-3.5,4.8764,0;-1,4.0104,0;-4.366,7.1085,0;1.5,4.8764,0;-1,5.7425,0;-3.5,8.6085,0;4,5.7425,0;-5,5.7425,0;1.5,3.1444,0;-9.5712,11.1137,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.1315,9.3573,0;-7.8303,11.6111,0;-7.3272,8.1067,0;-8.3272,8.1052,0;-7.8265,7.606,0;-6.3438,11.5406,0;-5.8451,10.6739,0;-5.6611,11.3566,0;-5.1651,9.7245,0;-4.299,9.2245,0;-4.4821,9.9075,0;-2.567,7.2245,0;-3.433,7.7245,0;-2.75,7.9075,0;1.5,6.3764,0;1.5,7.3764,0;1,6.8764,0;2,7.8764,0;2.5,8.3764,0;3,7.8764,0;.5,3.0104,0;-.5,3.0104,0;-5.8481,9.5415,0;-6.3481,8.6755,0;-2.5,5.3764,0;-2.5,4.3764,0;2,5.8764,0;3,5.8764,0;-5.4821,8.1755,0;2.5,4.3764,0;-3.067,6.3585,0;0,4.5104,0;3,6.8764,0;3.75,3.5774,0;4.5,4.0104,0;-3.75,4.4434,0;-1.25,3.5774,0;-4.799,6.8585,0;1.25,5.3094,0;-10.0042,10.8637,0;
Duplicates	CHEMBL109659
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109659.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109659.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109659.sdf