CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112100_p0 (13237)

Formula C₃₄H₄₃N₃O₄

MW 557.73

InChIKey ARJINTGTQBBVFK-GSWOFQOKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 6.468

PSA 107.53

MR 164.602

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.93394

PM7_Total_Energy_ev -6497.73748

PM7_Electronic_Energy_ev -69771.19878

PM7_Dipole_Debye 3.82532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 565.8

PM7_COSMO_Volue_cubic_ang 742.27

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -4.4235

PM7_Electronigativity_ev 4.4235

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 2.213251017984391

OPENEYE_Name (2~{R})-2-[[(1~{S})-1-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-3-phenyl-propyl]amino]-6-phenyl-hexanoic acid

SMILES c1ccc(cc1)CCCCC(C(=O)O)NC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)CCc3ccccc3

Canonical_SMILES CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H](N[C@@H](C(=O)O)CCCCc1ccccc1)CCc1ccccc1)C

InChI 1/C34H43N3O4/c1-25(2)24-31(33(39)35-28-19-10-5-11-20-28)37-32(38)29(23-22-27-16-8-4-9-17-27)36-30(34(40)41)21-13-12-18-26-14-6-3-7-15-26/h3-11,14-17,19-20,25,29-31,36H,12-13,18,21-24H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/f/h35,37,40H

InChI_3D 1S/C34H43N3O4/c1-25(2)24-31(33(39)35-28-19-10-5-11-20-28)37-32(38)29(23-22-27-16-8-4-9-17-27)36-30(34(40)41)21-13-12-18-26-14-6-3-7-15-26/h3-11,14-17,19-20,25,29-31,36H,12-13,18,21-24H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/t29-,30+,31-/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,8,9,26,28,10,11,12,13,24,14,15,29,25,27,30,34,16,17,18,32,33,31,20,19,21,35,37,36,39,38,40,41/E:(1,2)(6,7)(8,9)(10,11)(14,15)(16,17)(19,20)(40,41)/F:22,23,1,2,3,4,5,6,7,8,9,26,28,10,11,12,13,24,14,15,29,25,27,30,34,16,17,18,32,33,31,20,19,21,35,37,36,39,38,41,40/E:(1,2)(6,7)(8,9)(10,11)(14,15)(16,17)(19,20)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s17;s24;s25;s26;s28;;s19s30;s20s27;s21s29;s22s23s30;s18s19;s20s31;s32s33;d19;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s41;/rC:;5.8391,5.3712,0;5.0052,13.9476,0;-.8675,.4975,0;.8675,.4975,0;4.9745,4.8687,0;5.842,6.3713,0;4.0052,13.9505,0;5.5077,13.083,0;-.8675,1.5027,0;.8675,1.5027,0;4.104,5.3713,0;4.9715,6.8739,0;3.5026,13.08,0;5.0051,12.2125,0;0,2.0104,0;4.0981,6.3764,0;4,12.2066,0;2.5,11.3405,0;2,8.7425,0;-1,7.0104,0;-.2321,10.6085,0;-.5981,11.9745,0;0,3.0104,0;3.232,6.8764,0;0,4.0104,0;2.366,7.3764,0;0,5.0104,0;0,6.0104,0;1.134,10.9745,0;2,10.4745,0;1.5,7.8764,0;0,7.0104,0;.2679,11.4745,0;3.5,11.3405,0;1.5,9.6085,0;1,7.0104,0;2,12.2066,0;3,8.7425,0;-1.5,6.1444,0;-1.5,7.8764,0;0,-.5,0;6.2721,5.1212,0;5.2552,14.3806,0;-1.3001,.2469,0;1.3001,.2469,0;4.9753,4.3687,0;6.2754,6.6206,0;3.7558,14.3839,0;6.0077,13.0837,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6717,5.12,0;4.973,7.3739,0;3.0026,13.0815,0;5.2564,11.7802,0;-.6651,10.8585,0;.201,10.3585,0;-.4821,10.1755,0;-.8481,11.5415,0;-.3481,12.4075,0;-1.0311,12.2245,0;-.5,3.0104,0;.5,3.0104,0;2.9821,6.4434,0;3.482,7.3094,0;.5,4.0104,0;-.5,4.0104,0;2.116,6.9434,0;2.616,7.8094,0;.5,5.0104,0;-.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;.884,10.5415,0;1.384,11.4075,0;2.433,10.2245,0;1.067,8.1264,0;0,7.5104,0;.5179,11.9075,0;3.75,10.9075,0;1,9.6085,0;1.25,6.5774,0;-2,7.8764,0;

Duplicates CHEMBL112100_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112100_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112100_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112100_p0.sdf

Formula	C₃₄H₄₃N₃O₄
MW	557.73
InChIKey	ARJINTGTQBBVFK-GSWOFQOKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	6.468
PSA	107.53
MR	164.602
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.93394
PM7_Total_Energy_ev	-6497.73748
PM7_Electronic_Energy_ev	-69771.19878
PM7_Dipole_Debye	3.82532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	565.8
PM7_COSMO_Volue_cubic_ang	742.27
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-4.4235
PM7_Electronigativity_ev	4.4235
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	2.213251017984391
OPENEYE_Name	(2~{R})-2-[[(1~{S})-1-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-3-phenyl-propyl]amino]-6-phenyl-hexanoic acid
SMILES	c1ccc(cc1)CCCCC(C(=O)O)NC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)CCc3ccccc3
Canonical_SMILES	CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H](N[C@@H](C(=O)O)CCCCc1ccccc1)CCc1ccccc1)C
InChI	1/C34H43N3O4/c1-25(2)24-31(33(39)35-28-19-10-5-11-20-28)37-32(38)29(23-22-27-16-8-4-9-17-27)36-30(34(40)41)21-13-12-18-26-14-6-3-7-15-26/h3-11,14-17,19-20,25,29-31,36H,12-13,18,21-24H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/f/h35,37,40H
InChI_3D	1S/C34H43N3O4/c1-25(2)24-31(33(39)35-28-19-10-5-11-20-28)37-32(38)29(23-22-27-16-8-4-9-17-27)36-30(34(40)41)21-13-12-18-26-14-6-3-7-15-26/h3-11,14-17,19-20,25,29-31,36H,12-13,18,21-24H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/t29-,30+,31-/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,8,9,26,28,10,11,12,13,24,14,15,29,25,27,30,34,16,17,18,32,33,31,20,19,21,35,37,36,39,38,40,41/E:(1,2)(6,7)(8,9)(10,11)(14,15)(16,17)(19,20)(40,41)/F:22,23,1,2,3,4,5,6,7,8,9,26,28,10,11,12,13,24,14,15,29,25,27,30,34,16,17,18,32,33,31,20,19,21,35,37,36,39,38,41,40/E:(1,2)(6,7)(8,9)(10,11)(14,15)(16,17)(19,20)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s17;s24;s25;s26;s28;;s19s30;s20s27;s21s29;s22s23s30;s18s19;s20s31;s32s33;d19;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s41;/rC:;5.8391,5.3712,0;5.0052,13.9476,0;-.8675,.4975,0;.8675,.4975,0;4.9745,4.8687,0;5.842,6.3713,0;4.0052,13.9505,0;5.5077,13.083,0;-.8675,1.5027,0;.8675,1.5027,0;4.104,5.3713,0;4.9715,6.8739,0;3.5026,13.08,0;5.0051,12.2125,0;0,2.0104,0;4.0981,6.3764,0;4,12.2066,0;2.5,11.3405,0;2,8.7425,0;-1,7.0104,0;-.2321,10.6085,0;-.5981,11.9745,0;0,3.0104,0;3.232,6.8764,0;0,4.0104,0;2.366,7.3764,0;0,5.0104,0;0,6.0104,0;1.134,10.9745,0;2,10.4745,0;1.5,7.8764,0;0,7.0104,0;.2679,11.4745,0;3.5,11.3405,0;1.5,9.6085,0;1,7.0104,0;2,12.2066,0;3,8.7425,0;-1.5,6.1444,0;-1.5,7.8764,0;0,-.5,0;6.2721,5.1212,0;5.2552,14.3806,0;-1.3001,.2469,0;1.3001,.2469,0;4.9753,4.3687,0;6.2754,6.6206,0;3.7558,14.3839,0;6.0077,13.0837,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6717,5.12,0;4.973,7.3739,0;3.0026,13.0815,0;5.2564,11.7802,0;-.6651,10.8585,0;.201,10.3585,0;-.4821,10.1755,0;-.8481,11.5415,0;-.3481,12.4075,0;-1.0311,12.2245,0;-.5,3.0104,0;.5,3.0104,0;2.9821,6.4434,0;3.482,7.3094,0;.5,4.0104,0;-.5,4.0104,0;2.116,6.9434,0;2.616,7.8094,0;.5,5.0104,0;-.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;.884,10.5415,0;1.384,11.4075,0;2.433,10.2245,0;1.067,8.1264,0;0,7.5104,0;.5179,11.9075,0;3.75,10.9075,0;1,9.6085,0;1.25,6.5774,0;-2,7.8764,0;
Duplicates	CHEMBL112100_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112100_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112100_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112100_p0.sdf