CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110986_s0 (11900)

Formula C₂₈H₃₅N₃O₄

MW 477.6

InChIKey QHHNMKXTGJUMHK-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 4.80138

PSA 108.29

MR 135.158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.57933

PM7_Total_Energy_ev -5652.25151

PM7_Electronic_Energy_ev -56271.08881

PM7_Dipole_Debye 1.00211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 480.22

PM7_COSMO_Volue_cubic_ang 644.36

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -5.474

PM7_Electronigativity_ev 5.474

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 3.6569045643153526

OPENEYE_Name ethyl (2~{S})-2-[[(3~{S})-3-[(4-cyanobenzoyl)amino]-2,2,5-trimethyl-hexanoyl]amino]-3-phenyl-propanoate

SMILES C(#N)c1ccc(cc1)C(=O)NC(CC(C)C)C(C(=O)NC(C(=O)OCC)Cc2ccccc2)(C)C

Canonical_SMILES CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C([C@@H](NC(=O)c1ccc(cc1)C#N)CC(C)C)(C)C

InChI 1/C28H35N3O4/c1-6-35-26(33)23(17-20-10-8-7-9-11-20)30-27(34)28(4,5)24(16-19(2)3)31-25(32)22-14-12-21(18-29)13-15-22/h7-15,19,23-24H,6,16-17H2,1-5H3,(H,30,34)(H,31,32)/f/h30-31H

InChI_3D 1S/C28H35N3O4/c1-6-35-26(33)23(17-20-10-8-7-9-11-20)30-27(34)28(4,5)24(16-19(2)3)31-25(32)22-14-12-21(18-29)13-15-22/h7-15,19,23-24H,6,16-17H2,1-5H3,(H,30,34)(H,31,32)/t23-,24-/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,24,2,3,4,9,10,5,6,7,8,23,22,1,26,13,11,12,25,27,14,16,15,28,29,31,30,32,34,33,35/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;;;;;;s13;;s17;s16s22;s18s19s23;s23;s15s20s21s27;t1;s14s27;s15s25;d14;d15;d16;s16s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;/rC:4.366,-.634,0;;-.8675,.4975,0;.8675,.4975,0;3.4985,.8635,0;5.2335,.8635,0;3.4985,1.8687,0;5.2335,1.8687,0;-.8675,1.5027,0;.8675,1.5027,0;4.366,.366,0;4.366,2.3764,0;0,2.0104,0;4.366,3.3764,0;1.5,4.8764,0;-1,4.0104,0;-3.5,3.1444,0;5.5,5.8764,0;6.5,4.8764,0;2.5,5.8764,0;2.5,3.8764,0;0,3.0104,0;4.5,4.8764,0;-2.5,3.1444,0;0,4.0104,0;5.5,4.8764,0;3.5,4.8764,0;2.5,4.8764,0;4.366,-1.634,0;3.5,3.8764,0;1,4.0104,0;5.232,3.8764,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0659,.6129,0;5.6662,.6129,0;3.0648,2.1174,0;5.6673,2.1174,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,2.6444,0;-3.5,3.6444,0;-4,3.1444,0;5,5.8764,0;6,5.8764,0;5.5,6.3764,0;6.5,5.3764,0;6.5,4.3764,0;7,4.8764,0;2,5.8764,0;3,5.8764,0;2.5,6.3764,0;2,3.8764,0;3,3.8764,0;2.5,3.3764,0;-.5,3.0104,0;.5,3.0104,0;4.5,4.3764,0;4.5,5.3764,0;-2.5,3.6444,0;-2.5,2.6444,0;0,4.5104,0;5.5,4.3764,0;3.5,5.3764,0;3.067,3.6264,0;1.25,3.5774,0;

Duplicates CHEMBL110986_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110986_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110986_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110986_s0.sdf

Formula	C₂₈H₃₅N₃O₄
MW	477.6
InChIKey	QHHNMKXTGJUMHK-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	4.80138
PSA	108.29
MR	135.158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.57933
PM7_Total_Energy_ev	-5652.25151
PM7_Electronic_Energy_ev	-56271.08881
PM7_Dipole_Debye	1.00211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	480.22
PM7_COSMO_Volue_cubic_ang	644.36
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-5.474
PM7_Electronigativity_ev	5.474
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	3.6569045643153526
OPENEYE_Name	ethyl (2~{S})-2-[[(3~{S})-3-[(4-cyanobenzoyl)amino]-2,2,5-trimethyl-hexanoyl]amino]-3-phenyl-propanoate
SMILES	C(#N)c1ccc(cc1)C(=O)NC(CC(C)C)C(C(=O)NC(C(=O)OCC)Cc2ccccc2)(C)C
Canonical_SMILES	CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C([C@@H](NC(=O)c1ccc(cc1)C#N)CC(C)C)(C)C
InChI	1/C28H35N3O4/c1-6-35-26(33)23(17-20-10-8-7-9-11-20)30-27(34)28(4,5)24(16-19(2)3)31-25(32)22-14-12-21(18-29)13-15-22/h7-15,19,23-24H,6,16-17H2,1-5H3,(H,30,34)(H,31,32)/f/h30-31H
InChI_3D	1S/C28H35N3O4/c1-6-35-26(33)23(17-20-10-8-7-9-11-20)30-27(34)28(4,5)24(16-19(2)3)31-25(32)22-14-12-21(18-29)13-15-22/h7-15,19,23-24H,6,16-17H2,1-5H3,(H,30,34)(H,31,32)/t23-,24-/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,24,2,3,4,9,10,5,6,7,8,23,22,1,26,13,11,12,25,27,14,16,15,28,29,31,30,32,34,33,35/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;;;;;;s13;;s17;s16s22;s18s19s23;s23;s15s20s21s27;t1;s14s27;s15s25;d14;d15;d16;s16s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;/rC:4.366,-.634,0;;-.8675,.4975,0;.8675,.4975,0;3.4985,.8635,0;5.2335,.8635,0;3.4985,1.8687,0;5.2335,1.8687,0;-.8675,1.5027,0;.8675,1.5027,0;4.366,.366,0;4.366,2.3764,0;0,2.0104,0;4.366,3.3764,0;1.5,4.8764,0;-1,4.0104,0;-3.5,3.1444,0;5.5,5.8764,0;6.5,4.8764,0;2.5,5.8764,0;2.5,3.8764,0;0,3.0104,0;4.5,4.8764,0;-2.5,3.1444,0;0,4.0104,0;5.5,4.8764,0;3.5,4.8764,0;2.5,4.8764,0;4.366,-1.634,0;3.5,3.8764,0;1,4.0104,0;5.232,3.8764,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0659,.6129,0;5.6662,.6129,0;3.0648,2.1174,0;5.6673,2.1174,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,2.6444,0;-3.5,3.6444,0;-4,3.1444,0;5,5.8764,0;6,5.8764,0;5.5,6.3764,0;6.5,5.3764,0;6.5,4.3764,0;7,4.8764,0;2,5.8764,0;3,5.8764,0;2.5,6.3764,0;2,3.8764,0;3,3.8764,0;2.5,3.3764,0;-.5,3.0104,0;.5,3.0104,0;4.5,4.3764,0;4.5,5.3764,0;-2.5,3.6444,0;-2.5,2.6444,0;0,4.5104,0;5.5,4.3764,0;3.5,5.3764,0;3.067,3.6264,0;1.25,3.5774,0;
Duplicates	CHEMBL110986_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110986_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110986_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110986_s0.sdf