CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111017_p7 (11941)

Formula C₃₄H₃₈N₄O₆

MW 598.7

InChIKey CVNQIEKSHLAVBX-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 86

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 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.31

logP 3.2621

PSA 149.49

MR 171.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.62862

PM7_Total_Energy_ev -7205.39449

PM7_Electronic_Energy_ev -78621.80917

PM7_Dipole_Debye 11.7379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -1.88

PM7_COSMO_Area_square_ang 577.68

PM7_COSMO_Volue_cubic_ang 740.4

PM7_Electron_Affinity_ev 1.88

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -5.532

PM7_Electronigativity_ev 5.532

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 4.189899233296823

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]ammonio]butanoate

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)[NH2+]C(C(=O)[O-])CCN3C(=O)c4ccccc4C3=O

Canonical_SMILES CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]([NH2+][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/h35-37H

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)/p+1/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:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:14.0462,-.503,0;11.9304,-3.8691,0;;0,-1.0058,0;13.5486,.3645,0;13.5488,-1.3705,0;11.4328,-3.0016,0;11.4329,-4.7366,0;.868,.5079,0;.868,-1.5037,0;12.5434,.3644,0;12.5436,-1.3706,0;10.4276,-3.0017,0;10.4277,-4.7367,0;1.736,0,0;1.736,-1.0071,0;12.0358,-.5031,0;9.92,-3.8692,0;2.6938,.311,0;2.6938,-1.3184,0;8.4199,-3.0033,0;8.2859,-1.5033,0;6.2857,.4966,0;5.42,-4.0035,0;4.4199,-3.0035,0;10.2858,-.5032,0;9.2858,-.5033,0;5.2858,-.5035,0;6.4199,-3.0034,0;4.2858,-.5035,0;7.4199,-3.0034,0;8.2858,-.5033,0;6.2858,-.5034,0;5.4199,-3.0035,0;3.2858,-.5036,0;8.92,-3.8693,0;7.4199,-2.0034,0;7.2858,-.5034,0;3.0029,1.262,0;3.0028,-2.2695,0;8.9199,-2.1372,0;9.1519,-2.0033,0;5.4197,.9965,0;7.1517,.9966,0;14.5462,-.5029,0;12.4304,-3.8691,0;-.4337,.2487,0;-.4327,-1.2564,0;13.7993,.7972,0;13.7994,-1.8031,0;11.6834,-2.569,0;11.6836,-5.1693,0;.868,1.0079,0;.8677,-2.0037,0;12.2947,.7982,0;12.2949,-1.8043,0;10.1789,-2.568,0;10.179,-5.1705,0;5.92,-4.0034,0;4.92,-4.0035,0;5.42,-4.5035,0;4.4199,-3.5035,0;4.4199,-2.5035,0;3.9199,-3.0036,0;10.2858,-.0032,0;10.2858,-1.0032,0;9.2858,-.0033,0;9.2858,-1.0033,0;5.2858,-1.0035,0;5.2858,-.0035,0;6.4199,-3.5034,0;6.4199,-2.5034,0;4.2858,-.0035,0;4.2858,-1.0035,0;7.4199,-3.5034,0;8.2858,-.0033,0;6.2858,-1.0034,0;5.4199,-2.5035,0;8.67,-4.3023,0;6.9868,-1.7534,0;7.2858,-.0034,0;7.2858,-1.0034,0;

Duplicates CHEMBL111017_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111017_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111017_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111017_p7.sdf

Formula	C₃₄H₃₈N₄O₆
MW	598.7
InChIKey	CVNQIEKSHLAVBX-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	86
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	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.31
logP	3.2621
PSA	149.49
MR	171.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.62862
PM7_Total_Energy_ev	-7205.39449
PM7_Electronic_Energy_ev	-78621.80917
PM7_Dipole_Debye	11.7379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-1.88
PM7_COSMO_Area_square_ang	577.68
PM7_COSMO_Volue_cubic_ang	740.4
PM7_Electron_Affinity_ev	1.88
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-5.532
PM7_Electronigativity_ev	5.532
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	4.189899233296823
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]ammonio]butanoate
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)[NH2+]C(C(=O)[O-])CCN3C(=O)c4ccccc4C3=O
Canonical_SMILES	CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H]([NH2+][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/h35-37H
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)/p+1/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:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:14.0462,-.503,0;11.9304,-3.8691,0;;0,-1.0058,0;13.5486,.3645,0;13.5488,-1.3705,0;11.4328,-3.0016,0;11.4329,-4.7366,0;.868,.5079,0;.868,-1.5037,0;12.5434,.3644,0;12.5436,-1.3706,0;10.4276,-3.0017,0;10.4277,-4.7367,0;1.736,0,0;1.736,-1.0071,0;12.0358,-.5031,0;9.92,-3.8692,0;2.6938,.311,0;2.6938,-1.3184,0;8.4199,-3.0033,0;8.2859,-1.5033,0;6.2857,.4966,0;5.42,-4.0035,0;4.4199,-3.0035,0;10.2858,-.5032,0;9.2858,-.5033,0;5.2858,-.5035,0;6.4199,-3.0034,0;4.2858,-.5035,0;7.4199,-3.0034,0;8.2858,-.5033,0;6.2858,-.5034,0;5.4199,-3.0035,0;3.2858,-.5036,0;8.92,-3.8693,0;7.4199,-2.0034,0;7.2858,-.5034,0;3.0029,1.262,0;3.0028,-2.2695,0;8.9199,-2.1372,0;9.1519,-2.0033,0;5.4197,.9965,0;7.1517,.9966,0;14.5462,-.5029,0;12.4304,-3.8691,0;-.4337,.2487,0;-.4327,-1.2564,0;13.7993,.7972,0;13.7994,-1.8031,0;11.6834,-2.569,0;11.6836,-5.1693,0;.868,1.0079,0;.8677,-2.0037,0;12.2947,.7982,0;12.2949,-1.8043,0;10.1789,-2.568,0;10.179,-5.1705,0;5.92,-4.0034,0;4.92,-4.0035,0;5.42,-4.5035,0;4.4199,-3.5035,0;4.4199,-2.5035,0;3.9199,-3.0036,0;10.2858,-.0032,0;10.2858,-1.0032,0;9.2858,-.0033,0;9.2858,-1.0033,0;5.2858,-1.0035,0;5.2858,-.0035,0;6.4199,-3.5034,0;6.4199,-2.5034,0;4.2858,-.0035,0;4.2858,-1.0035,0;7.4199,-3.5034,0;8.2858,-.0033,0;6.2858,-1.0034,0;5.4199,-2.5035,0;8.67,-4.3023,0;6.9868,-1.7534,0;7.2858,-.0034,0;7.2858,-1.0034,0;
Duplicates	CHEMBL111017_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111017_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111017_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111017_p7.sdf