CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106174_p0 (6480)

Formula C₃₁H₄₉N₅O₉

MW 635.76

InChIKey GNIDWLAPCWUBFN-NPNLJEQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 45

Number_Rings 1

Number_Bonds 94

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.28

logP 3.1627

PSA 237.25

MR 167.057

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -448.06055

PM7_Total_Energy_ev -8061.56051

PM7_Electronic_Energy_ev -93693.23875

PM7_Dipole_Debye 3.41656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 566.76

PM7_COSMO_Volue_cubic_ang 819.25

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -4.677

PM7_Electronigativity_ev 4.677

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 2.401133809001098

OPENEYE_Name (4~{S})-4-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-5-[[(1~{S},2~{S})-1-[[(1~{S})-1-[[(1~{S})-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)N)O

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N)CCC(=O)O)C

InChI 1/C31H49N5O9/c1-7-18(6)26(36-27(40)21(12-13-24(38)39)33-29(42)25(32)17(4)5)30(43)34-22(14-16(2)3)28(41)35-23(31(44)45)15-19-8-10-20(37)11-9-19/h8-11,16-18,21-23,25-26,37H,7,12-15,32H2,1-6H3,(H,33,42)(H,34,43)(H,35,41)(H,36,40)(H,38,39)(H,44,45)/f/h33-36,38,44H

InChI_3D 1S/C31H49N5O9/c1-7-18(6)26(36-27(40)21(12-13-24(38)39)33-29(42)25(32)17(4)5)30(43)34-22(14-16(2)3)28(41)35-23(31(44)45)15-19-8-10-20(37)11-9-19/h8-11,16-18,21-23,25-26,37H,7,12-15,32H2,1-6H3,(H,33,42)(H,34,43)(H,35,41)(H,36,40)(H,38,39)(H,44,45)/t18-,21-,22-,23-,25-,26-/m0/s1

AuxInfo 1/1/N:13,14,15,16,17,18,21,1,2,3,4,22,20,23,19,29,30,31,5,6,24,27,28,11,25,26,7,10,8,9,12,32,33,35,36,34,43,41,44,37,40,38,39,42,45/E:(2,3)(4,5)(8,9)(10,11)(38,39)(44,45)/F:13,14,15,16,17,18,21,1,2,3,4,22,20,23,19,29,30,31,5,6,24,27,28,11,25,26,7,10,8,9,12,32,33,35,36,34,43,44,41,37,40,38,39,45,42/E:(2,3)(4,5)(8,9)(10,11)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;s5;s11;s13;s20;;s7s22;s8;s9;s10s23;s12s19;s14s15s23;s16s17s25;s18s21s26;s25;s8s24;s7s26;s9s27;s10s28;d7;d8;d9;d10;d11;d12;s6;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s36;s43;s44;s45;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.866,-4.5,0;-7.366,-5.366,0;-3.366,-4.366,0;-1.5,-2.866,0;-5.866,-7.5,0;1,-2,0;-3.366,-8.366,0;-4.5,-1.866,0;-5.5,-2.866,0;-9.366,-4.366,0;-10.366,-5.366,0;-2.366,-6.366,0;0,-1,0;-5.866,-6.5,0;-3.366,-7.366,0;-5.866,-5.5,0;-3.5,-2.866,0;-5.866,-4.5,0;-8.366,-5.366,0;-3.366,-5.366,0;-2.5,-2.866,0;0,-2,0;-4.5,-2.866,0;-9.366,-5.366,0;-3.366,-6.366,0;-8.366,-6.366,0;-6.866,-4.5,0;-4.366,-5.366,0;-2.5,-3.866,0;-1,-2,0;-4.366,-3.634,0;-6.866,-6.2321,0;-4.2321,-3.866,0;-1,-3.7321,0;-6.7321,-8,0;1.5,-1.134,0;0,3.0104,0;-5,-8,0;1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.866,-8.366,0;-3.866,-8.366,0;-3.366,-8.866,0;-4,-1.866,0;-5,-1.866,0;-4.5,-1.366,0;-5.5,-3.366,0;-5.5,-2.366,0;-6,-2.866,0;-8.866,-4.366,0;-9.866,-4.366,0;-9.366,-3.866,0;-10.366,-4.866,0;-10.366,-5.866,0;-10.866,-5.366,0;-2.366,-5.866,0;-2.366,-6.866,0;-1.866,-6.366,0;.5,-1,0;-.5,-1,0;-6.366,-6.5,0;-5.366,-6.5,0;-3.866,-7.366,0;-2.866,-7.366,0;-6.366,-5.5,0;-5.366,-5.5,0;-3.5,-3.366,0;-3.5,-2.366,0;-5.866,-4,0;-8.366,-4.866,0;-2.866,-5.366,0;-2.5,-2.366,0;0,-2.5,0;-4.5,-3.366,0;-9.366,-5.866,0;-3.866,-6.366,0;-7.933,-6.616,0;-8.799,-6.616,0;-7.116,-4.067,0;-4.616,-5.799,0;-2.067,-4.116,0;-1.25,-1.567,0;-.433,3.2604,0;-5,-8.5,0;1.25,-3.299,0;

Duplicates CHEMBL106174_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106174_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106174_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106174_p0.sdf

Formula	C₃₁H₄₉N₅O₉
MW	635.76
InChIKey	GNIDWLAPCWUBFN-NPNLJEQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	45
Number_Rings	1
Number_Bonds	94
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.28
logP	3.1627
PSA	237.25
MR	167.057
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-448.06055
PM7_Total_Energy_ev	-8061.56051
PM7_Electronic_Energy_ev	-93693.23875
PM7_Dipole_Debye	3.41656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	566.76
PM7_COSMO_Volue_cubic_ang	819.25
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-4.677
PM7_Electronigativity_ev	4.677
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	2.401133809001098
OPENEYE_Name	(4~{S})-4-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-5-[[(1~{S},2~{S})-1-[[(1~{S})-1-[[(1~{S})-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)N)O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N)CCC(=O)O)C
InChI	1/C31H49N5O9/c1-7-18(6)26(36-27(40)21(12-13-24(38)39)33-29(42)25(32)17(4)5)30(43)34-22(14-16(2)3)28(41)35-23(31(44)45)15-19-8-10-20(37)11-9-19/h8-11,16-18,21-23,25-26,37H,7,12-15,32H2,1-6H3,(H,33,42)(H,34,43)(H,35,41)(H,36,40)(H,38,39)(H,44,45)/f/h33-36,38,44H
InChI_3D	1S/C31H49N5O9/c1-7-18(6)26(36-27(40)21(12-13-24(38)39)33-29(42)25(32)17(4)5)30(43)34-22(14-16(2)3)28(41)35-23(31(44)45)15-19-8-10-20(37)11-9-19/h8-11,16-18,21-23,25-26,37H,7,12-15,32H2,1-6H3,(H,33,42)(H,34,43)(H,35,41)(H,36,40)(H,38,39)(H,44,45)/t18-,21-,22-,23-,25-,26-/m0/s1
AuxInfo	1/1/N:13,14,15,16,17,18,21,1,2,3,4,22,20,23,19,29,30,31,5,6,24,27,28,11,25,26,7,10,8,9,12,32,33,35,36,34,43,41,44,37,40,38,39,42,45/E:(2,3)(4,5)(8,9)(10,11)(38,39)(44,45)/F:13,14,15,16,17,18,21,1,2,3,4,22,20,23,19,29,30,31,5,6,24,27,28,11,25,26,7,10,8,9,12,32,33,35,36,34,43,44,41,37,40,38,39,45,42/E:(2,3)(4,5)(8,9)(10,11)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;s5;s11;s13;s20;;s7s22;s8;s9;s10s23;s12s19;s14s15s23;s16s17s25;s18s21s26;s25;s8s24;s7s26;s9s27;s10s28;d7;d8;d9;d10;d11;d12;s6;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s36;s43;s44;s45;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.866,-4.5,0;-7.366,-5.366,0;-3.366,-4.366,0;-1.5,-2.866,0;-5.866,-7.5,0;1,-2,0;-3.366,-8.366,0;-4.5,-1.866,0;-5.5,-2.866,0;-9.366,-4.366,0;-10.366,-5.366,0;-2.366,-6.366,0;0,-1,0;-5.866,-6.5,0;-3.366,-7.366,0;-5.866,-5.5,0;-3.5,-2.866,0;-5.866,-4.5,0;-8.366,-5.366,0;-3.366,-5.366,0;-2.5,-2.866,0;0,-2,0;-4.5,-2.866,0;-9.366,-5.366,0;-3.366,-6.366,0;-8.366,-6.366,0;-6.866,-4.5,0;-4.366,-5.366,0;-2.5,-3.866,0;-1,-2,0;-4.366,-3.634,0;-6.866,-6.2321,0;-4.2321,-3.866,0;-1,-3.7321,0;-6.7321,-8,0;1.5,-1.134,0;0,3.0104,0;-5,-8,0;1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.866,-8.366,0;-3.866,-8.366,0;-3.366,-8.866,0;-4,-1.866,0;-5,-1.866,0;-4.5,-1.366,0;-5.5,-3.366,0;-5.5,-2.366,0;-6,-2.866,0;-8.866,-4.366,0;-9.866,-4.366,0;-9.366,-3.866,0;-10.366,-4.866,0;-10.366,-5.866,0;-10.866,-5.366,0;-2.366,-5.866,0;-2.366,-6.866,0;-1.866,-6.366,0;.5,-1,0;-.5,-1,0;-6.366,-6.5,0;-5.366,-6.5,0;-3.866,-7.366,0;-2.866,-7.366,0;-6.366,-5.5,0;-5.366,-5.5,0;-3.5,-3.366,0;-3.5,-2.366,0;-5.866,-4,0;-8.366,-4.866,0;-2.866,-5.366,0;-2.5,-2.366,0;0,-2.5,0;-4.5,-3.366,0;-9.366,-5.866,0;-3.866,-6.366,0;-7.933,-6.616,0;-8.799,-6.616,0;-7.116,-4.067,0;-4.616,-5.799,0;-2.067,-4.116,0;-1.25,-1.567,0;-.433,3.2604,0;-5,-8.5,0;1.25,-3.299,0;
Duplicates	CHEMBL106174_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106174_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106174_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106174_p0.sdf