CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111017_p0 (11940)

Formula C₃₄H₃₈N₄O₆

MW 598.7

InChIKey CVNQIEKSHLAVBX-ANICZUKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.6

logP 4.6792

PSA 144.91

MR 170.301

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.27182

PM7_Total_Energy_ev -7206.4159

PM7_Electronic_Energy_ev -79764.41778

PM7_Dipole_Debye 6.41811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -1.921

PM7_COSMO_Area_square_ang 570.32

PM7_COSMO_Volue_cubic_ang 741.95

PM7_Electron_Affinity_ev 1.921

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 6.733

PM7_Global_Hardness_ev 3.3665

PM7_Global_Softness_ev 0.2970444081390168

PM7_Chemical_Potential_ev -5.2875

PM7_Electronigativity_ev 5.2875

PM7_Back_Donation_Energy_ev -0.841625

PM7_Electrophilicity_ev 4.152332726867667

OPENEYE_Name (2~{R})-4-(1,3-dioxoisoindolin-2-yl)-2-[[(1~{S})-1-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-3-phenyl-propyl]amino]butanoic acid

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)NC(C(=O)O)CCN3C(=O)c4ccccc4C3=O

Canonical_SMILES CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H](N[C@@H](C(=O)O)CCN1C(=O)c2c(C1=O)cccc2)CCc1ccccc1)C

InChI 1/C34H38N4O6/c1-22(2)21-29(31(40)35-24-13-7-4-8-14-24)37-30(39)27(18-17-23-11-5-3-6-12-23)36-28(34(43)44)19-20-38-32(41)25-15-9-10-16-26(25)33(38)42/h3-16,22,27-29,36H,17-21H2,1-2H3,(H,35,40)(H,37,39)(H,43,44)/f/h35,37,43H

InChI_3D 1S/C34H38N4O6/c1-22(2)21-29(31(40)35-24-13-7-4-8-14-24)37-30(39)27(18-17-23-11-5-3-6-12-23)36-28(34(43)44)19-20-38-32(41)25-15-9-10-16-26(25)33(38)42/h3-16,22,27-29,36H,17-21H2,1-2H3,(H,35,40)(H,37,39)(H,43,44)/t27-,28+,29-/m0/s1

AuxInfo 1/1/N:24,25,1,2,5,6,7,8,3,4,11,12,13,14,9,10,26,27,28,30,29,34,17,18,15,16,32,33,31,22,21,19,20,23,36,38,37,35,42,41,39,40,43,44/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(25,26)(32,33)(41,42)(43,44)/F:24,25,1,2,5,6,7,8,3,4,11,12,13,14,9,10,26,27,28,30,29,34,17,18,15,16,32,33,31,22,21,19,20,23,36,38,37,35,42,41,39,40,44,43/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(25,26)(32,33)(41,42)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;s15;s16;;;;;;s17;s26;;;s28;s21s29;s22s27;s23s28;s24s25s29;s19s20s30;s18s21;s22s31;s32s33;d19;d20;d21;d22;d23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s36;s37;s38;s44;/rC:4.647,-6.3427,0;11.5427,-5.3833,0;;0,-1.0058,0;5.647,-6.3455,0;4.1444,-5.4781,0;11.5455,-4.3833,0;10.6781,-5.8859,0;.868,.5079,0;.868,-1.5037,0;6.1495,-5.4749,0;4.6469,-4.6075,0;10.675,-3.8807,0;9.8076,-5.3833,0;1.736,0,0;1.736,-1.0071,0;5.6521,-4.6015,0;9.8016,-4.3782,0;2.6938,.311,0;2.6938,-1.3184,0;8.2859,-2.5033,0;7.6519,-1.1373,0;6.2857,.4966,0;10.3839,-.1372,0;11.7499,-.5031,0;6.152,-3.7355,0;6.652,-2.8694,0;5.2858,-.5035,0;10.0179,-1.5032,0;4.2858,-.5035,0;9.1519,-2.0033,0;7.1519,-2.0034,0;6.2858,-.5034,0;10.8839,-1.0032,0;3.2858,-.5036,0;8.286,-3.5033,0;8.6519,-1.1373,0;6.2859,-1.5034,0;3.0029,1.262,0;3.0028,-2.2695,0;7.4199,-2.0034,0;7.1518,-.2713,0;7.1517,.9966,0;5.4197,.9965,0;4.397,-6.7757,0;11.9757,-5.6333,0;-.4337,.2487,0;-.4327,-1.2564,0;5.8964,-6.7789,0;3.6444,-5.4788,0;11.9789,-4.1339,0;10.6789,-6.3859,0;.868,1.0079,0;.8677,-2.0037,0;6.6495,-5.4764,0;4.3956,-4.1753,0;10.6764,-3.3807,0;9.3753,-5.6346,0;9.9509,-.3872,0;10.8169,.1129,0;10.1338,.2958,0;11.4999,-.0701,0;11.9999,-.9361,0;12.1829,-.2531,0;6.585,-3.9855,0;5.719,-3.4855,0;7.085,-3.1194,0;6.2189,-2.6195,0;5.2858,-.0035,0;5.2858,-1.0035,0;9.7679,-1.0702,0;10.2679,-1.9362,0;4.2858,-1.0035,0;4.2858,-.0035,0;9.4019,-2.4363,0;7.5849,-2.2533,0;6.7858,-.5034,0;11.1339,-1.4362,0;7.853,-3.7533,0;8.9018,-.7042,0;5.8529,-1.7535,0;5.4197,1.4965,0;

Duplicates CHEMBL111017_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111017_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111017_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111017_p0.sdf

Formula	C₃₄H₃₈N₄O₆
MW	598.7
InChIKey	CVNQIEKSHLAVBX-ANICZUKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.6
logP	4.6792
PSA	144.91
MR	170.301
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.27182
PM7_Total_Energy_ev	-7206.4159
PM7_Electronic_Energy_ev	-79764.41778
PM7_Dipole_Debye	6.41811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-1.921
PM7_COSMO_Area_square_ang	570.32
PM7_COSMO_Volue_cubic_ang	741.95
PM7_Electron_Affinity_ev	1.921
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	6.733
PM7_Global_Hardness_ev	3.3665
PM7_Global_Softness_ev	0.2970444081390168
PM7_Chemical_Potential_ev	-5.2875
PM7_Electronigativity_ev	5.2875
PM7_Back_Donation_Energy_ev	-0.841625
PM7_Electrophilicity_ev	4.152332726867667
OPENEYE_Name	(2~{R})-4-(1,3-dioxoisoindolin-2-yl)-2-[[(1~{S})-1-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-3-phenyl-propyl]amino]butanoic acid
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)NC(C(=O)O)CCN3C(=O)c4ccccc4C3=O
Canonical_SMILES	CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H](N[C@@H](C(=O)O)CCN1C(=O)c2c(C1=O)cccc2)CCc1ccccc1)C
InChI	1/C34H38N4O6/c1-22(2)21-29(31(40)35-24-13-7-4-8-14-24)37-30(39)27(18-17-23-11-5-3-6-12-23)36-28(34(43)44)19-20-38-32(41)25-15-9-10-16-26(25)33(38)42/h3-16,22,27-29,36H,17-21H2,1-2H3,(H,35,40)(H,37,39)(H,43,44)/f/h35,37,43H
InChI_3D	1S/C34H38N4O6/c1-22(2)21-29(31(40)35-24-13-7-4-8-14-24)37-30(39)27(18-17-23-11-5-3-6-12-23)36-28(34(43)44)19-20-38-32(41)25-15-9-10-16-26(25)33(38)42/h3-16,22,27-29,36H,17-21H2,1-2H3,(H,35,40)(H,37,39)(H,43,44)/t27-,28+,29-/m0/s1
AuxInfo	1/1/N:24,25,1,2,5,6,7,8,3,4,11,12,13,14,9,10,26,27,28,30,29,34,17,18,15,16,32,33,31,22,21,19,20,23,36,38,37,35,42,41,39,40,43,44/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(25,26)(32,33)(41,42)(43,44)/F:24,25,1,2,5,6,7,8,3,4,11,12,13,14,9,10,26,27,28,30,29,34,17,18,15,16,32,33,31,22,21,19,20,23,36,38,37,35,42,41,39,40,44,43/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(25,26)(32,33)(41,42)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;s15;s16;;;;;;s17;s26;;;s28;s21s29;s22s27;s23s28;s24s25s29;s19s20s30;s18s21;s22s31;s32s33;d19;d20;d21;d22;d23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s36;s37;s38;s44;/rC:4.647,-6.3427,0;11.5427,-5.3833,0;;0,-1.0058,0;5.647,-6.3455,0;4.1444,-5.4781,0;11.5455,-4.3833,0;10.6781,-5.8859,0;.868,.5079,0;.868,-1.5037,0;6.1495,-5.4749,0;4.6469,-4.6075,0;10.675,-3.8807,0;9.8076,-5.3833,0;1.736,0,0;1.736,-1.0071,0;5.6521,-4.6015,0;9.8016,-4.3782,0;2.6938,.311,0;2.6938,-1.3184,0;8.2859,-2.5033,0;7.6519,-1.1373,0;6.2857,.4966,0;10.3839,-.1372,0;11.7499,-.5031,0;6.152,-3.7355,0;6.652,-2.8694,0;5.2858,-.5035,0;10.0179,-1.5032,0;4.2858,-.5035,0;9.1519,-2.0033,0;7.1519,-2.0034,0;6.2858,-.5034,0;10.8839,-1.0032,0;3.2858,-.5036,0;8.286,-3.5033,0;8.6519,-1.1373,0;6.2859,-1.5034,0;3.0029,1.262,0;3.0028,-2.2695,0;7.4199,-2.0034,0;7.1518,-.2713,0;7.1517,.9966,0;5.4197,.9965,0;4.397,-6.7757,0;11.9757,-5.6333,0;-.4337,.2487,0;-.4327,-1.2564,0;5.8964,-6.7789,0;3.6444,-5.4788,0;11.9789,-4.1339,0;10.6789,-6.3859,0;.868,1.0079,0;.8677,-2.0037,0;6.6495,-5.4764,0;4.3956,-4.1753,0;10.6764,-3.3807,0;9.3753,-5.6346,0;9.9509,-.3872,0;10.8169,.1129,0;10.1338,.2958,0;11.4999,-.0701,0;11.9999,-.9361,0;12.1829,-.2531,0;6.585,-3.9855,0;5.719,-3.4855,0;7.085,-3.1194,0;6.2189,-2.6195,0;5.2858,-.0035,0;5.2858,-1.0035,0;9.7679,-1.0702,0;10.2679,-1.9362,0;4.2858,-1.0035,0;4.2858,-.0035,0;9.4019,-2.4363,0;7.5849,-2.2533,0;6.7858,-.5034,0;11.1339,-1.4362,0;7.853,-3.7533,0;8.9018,-.7042,0;5.8529,-1.7535,0;5.4197,1.4965,0;
Duplicates	CHEMBL111017_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111017_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111017_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111017_p0.sdf