CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106872_p0 (7292)

Formula C₃₀H₄₂N₆O₆

MW 582.7

InChIKey CCYHHOCDPQOMRI-VVOWPLACNA-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 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.08

logP 2.1049

PSA 182.96

MR 157.447

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.41929

PM7_Total_Energy_ev -7142.65032

PM7_Electronic_Energy_ev -78199.8251

PM7_Dipole_Debye 1.85947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 550.78

PM7_COSMO_Volue_cubic_ang 742.19

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 9.137

PM7_Global_Hardness_ev 4.5685

PM7_Global_Softness_ev 0.2188902265513845

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -1.142125

PM7_Electrophilicity_ev 2.311329785487578

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

SMILES c1ccc(cc1)CC(C(=O)N(C)C(C(=O)NC)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)N

Canonical_SMILES CNC(=O)[C@@H](N(C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N)C)CC(C)C

InChI 1/C30H42N6O6/c1-19(2)14-25(29(41)32-3)36(4)30(42)24(16-20-8-6-5-7-9-20)35-27(39)18-33-26(38)17-34-28(40)23(31)15-21-10-12-22(37)13-11-21/h5-13,19,23-25,37H,14-18,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,40)(H,35,39)/f/h32-35H

InChI_3D 1S/C30H42N6O6/c1-19(2)14-25(29(41)32-3)36(4)30(42)24(16-20-8-6-5-7-9-20)35-27(39)18-33-26(38)17-34-28(40)23(31)15-21-10-12-22(37)13-11-21/h5-13,19,23-25,37H,14-18,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,40)(H,35,39)/t23-,24-,25-/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,26,23,22,24,25,30,10,11,12,28,29,27,13,14,16,15,17,31,32,33,34,35,36,42,37,38,40,39,41/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;s10;s11;s13;s14;;s15s26;s16s23;s17s22;s18s19s26;s28;s15s20;s13s25;s16s24;s14s29;s17s21s27;d13;d14;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s42;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.9975,1.2948,0;-9.9975,3.0298,0;-11.0027,1.2948,0;-11.0027,3.0298,0;0,2.0104,0;-9.5,2.1623,0;-11.5104,2.1623,0;-4,3.0283,0;-1.5,3.8944,0;-.134,7.2604,0;-6.5,2.1623,0;0,5.7604,0;2.866,8.2604,0;3.866,7.2604,0;-1.634,8.1264,0;1.7321,5.7604,0;0,3.7604,0;-8.5,2.1623,0;-5,3.0283,0;-2.5,3.8944,0;1.866,7.2604,0;.866,7.2604,0;-7.5,2.1623,0;0,4.7604,0;2.866,7.2604,0;-7.5,1.1623,0;-.634,8.1264,0;-3.5,3.8944,0;-6,3.0283,0;-1,4.7604,0;.866,6.2604,0;-3.5,2.1623,0;-1,3.0283,0;-.634,6.3944,0;-6,1.2963,0;-.866,6.2604,0;-12.5104,2.1623,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7469,.8622,0;-9.7469,3.4625,0;-11.2514,.8611,0;-11.2514,3.4636,0;2.366,8.2604,0;3.366,8.2604,0;2.866,8.7604,0;3.866,7.7604,0;3.866,6.7604,0;4.366,7.2604,0;-1.634,8.6264,0;-1.634,7.6264,0;-2.134,8.1264,0;1.4821,5.3274,0;1.9821,6.1934,0;2.1651,5.5104,0;-.5,3.7604,0;.5,3.7604,0;-8.5,2.6623,0;-8.5,1.6623,0;-5,2.5283,0;-5,3.5283,0;-2.5,3.3944,0;-2.5,4.3944,0;1.866,7.7604,0;1.866,6.7604,0;.866,7.7604,0;-7.5,2.6623,0;.5,4.7604,0;2.866,6.7604,0;-7.067,.9123,0;-7.933,.9123,0;-.384,8.5594,0;-3.75,4.3274,0;-6.25,3.4614,0;-1.25,5.1934,0;-12.7604,1.7293,0;

Duplicates CHEMBL106872_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106872_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106872_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106872_p0.sdf

Formula	C₃₀H₄₂N₆O₆
MW	582.7
InChIKey	CCYHHOCDPQOMRI-VVOWPLACNA-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	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.08
logP	2.1049
PSA	182.96
MR	157.447
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.41929
PM7_Total_Energy_ev	-7142.65032
PM7_Electronic_Energy_ev	-78199.8251
PM7_Dipole_Debye	1.85947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	550.78
PM7_COSMO_Volue_cubic_ang	742.19
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	9.137
PM7_Global_Hardness_ev	4.5685
PM7_Global_Softness_ev	0.2188902265513845
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-1.142125
PM7_Electrophilicity_ev	2.311329785487578
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]-methyl-amino]-~{N},4-dimethyl-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)N(C)C(C(=O)NC)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)N
Canonical_SMILES	CNC(=O)[C@@H](N(C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N)C)CC(C)C
InChI	1/C30H42N6O6/c1-19(2)14-25(29(41)32-3)36(4)30(42)24(16-20-8-6-5-7-9-20)35-27(39)18-33-26(38)17-34-28(40)23(31)15-21-10-12-22(37)13-11-21/h5-13,19,23-25,37H,14-18,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,40)(H,35,39)/f/h32-35H
InChI_3D	1S/C30H42N6O6/c1-19(2)14-25(29(41)32-3)36(4)30(42)24(16-20-8-6-5-7-9-20)35-27(39)18-33-26(38)17-34-28(40)23(31)15-21-10-12-22(37)13-11-21/h5-13,19,23-25,37H,14-18,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,40)(H,35,39)/t23-,24-,25-/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,26,23,22,24,25,30,10,11,12,28,29,27,13,14,16,15,17,31,32,33,34,35,36,42,37,38,40,39,41/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;s10;s11;s13;s14;;s15s26;s16s23;s17s22;s18s19s26;s28;s15s20;s13s25;s16s24;s14s29;s17s21s27;d13;d14;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s42;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.9975,1.2948,0;-9.9975,3.0298,0;-11.0027,1.2948,0;-11.0027,3.0298,0;0,2.0104,0;-9.5,2.1623,0;-11.5104,2.1623,0;-4,3.0283,0;-1.5,3.8944,0;-.134,7.2604,0;-6.5,2.1623,0;0,5.7604,0;2.866,8.2604,0;3.866,7.2604,0;-1.634,8.1264,0;1.7321,5.7604,0;0,3.7604,0;-8.5,2.1623,0;-5,3.0283,0;-2.5,3.8944,0;1.866,7.2604,0;.866,7.2604,0;-7.5,2.1623,0;0,4.7604,0;2.866,7.2604,0;-7.5,1.1623,0;-.634,8.1264,0;-3.5,3.8944,0;-6,3.0283,0;-1,4.7604,0;.866,6.2604,0;-3.5,2.1623,0;-1,3.0283,0;-.634,6.3944,0;-6,1.2963,0;-.866,6.2604,0;-12.5104,2.1623,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7469,.8622,0;-9.7469,3.4625,0;-11.2514,.8611,0;-11.2514,3.4636,0;2.366,8.2604,0;3.366,8.2604,0;2.866,8.7604,0;3.866,7.7604,0;3.866,6.7604,0;4.366,7.2604,0;-1.634,8.6264,0;-1.634,7.6264,0;-2.134,8.1264,0;1.4821,5.3274,0;1.9821,6.1934,0;2.1651,5.5104,0;-.5,3.7604,0;.5,3.7604,0;-8.5,2.6623,0;-8.5,1.6623,0;-5,2.5283,0;-5,3.5283,0;-2.5,3.3944,0;-2.5,4.3944,0;1.866,7.7604,0;1.866,6.7604,0;.866,7.7604,0;-7.5,2.6623,0;.5,4.7604,0;2.866,6.7604,0;-7.067,.9123,0;-7.933,.9123,0;-.384,8.5594,0;-3.75,4.3274,0;-6.25,3.4614,0;-1.25,5.1934,0;-12.7604,1.7293,0;
Duplicates	CHEMBL106872_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106872_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106872_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106872_p0.sdf