CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112300 (13472)

Formula C₁₆H₂₈N₂O₄

MW 312.41

InChIKey RJGPOPRXJLVMIS-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 1.8178

PSA 87.8

MR 84.2004

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.20516

PM7_Total_Energy_ev -3897.23633

PM7_Electronic_Energy_ev -30147.83053

PM7_Dipole_Debye 2.71803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.782

PM7_LUMO_Energy_ev 0.187

PM7_COSMO_Area_square_ang 362.44

PM7_COSMO_Volue_cubic_ang 427.94

PM7_Electron_Affinity_ev -0.187

PM7_Ionization_Energy_ev 9.782

PM7_Energy_Gap_ev 9.969

PM7_Global_Hardness_ev 4.9845

PM7_Global_Softness_ev 0.20062192797672784

PM7_Chemical_Potential_ev -4.7975

PM7_Electronigativity_ev 4.7975

PM7_Back_Donation_Energy_ev -1.246125

PM7_Electrophilicity_ev 2.308757774099709

OPENEYE_Name (2~{S},3~{S})-3-acetyl-~{N}-[(1~{S})-1-(isopentylcarbamoyl)-3-methyl-butyl]oxirane-2-carboxamide

SMILES C(=O)(C1C(O1)C(=O)NC(C(=O)NCCC(C)C)CC(C)C)C

Canonical_SMILES CC(C[C@@H](C(=O)NCCC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)C)C

InChI 1/C16H28N2O4/c1-9(2)6-7-17-15(20)12(8-10(3)4)18-16(21)14-13(22-14)11(5)19/h9-10,12-14H,6-8H2,1-5H3,(H,17,20)(H,18,21)/f/h17-18H

InChI_3D 1S/C16H28N2O4/c1-9(2)6-7-17-15(20)12(8-10(3)4)18-16(21)14-13(22-14)11(5)19/h9-10,12-14H,6-8H2,1-5H3,(H,17,20)(H,18,21)/t12-,13+,14-/m0/s1

AuxInfo 1/1/N:7,8,9,10,6,11,13,12,15,16,1,14,4,5,3,2,18,17,19,21,20,22/E:(1,2)(3,4)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;;;;;;;s11;s3s12;s7s8s11;s9s10s12;s2s14;s3s13;d1;d2;d3;s4s5;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:-.9399,.3413,0;1.9399,.3413,0;3.3956,.7274,0;;1,0,0;-1.1143,1.326,0;7.0759,2.2065,0;6.9536,3.6154,0;1.4316,3.2059,0;2.0302,4.4872,0;5.6669,2.0842,0;2.7129,2.6073,0;5.0236,1.3186,0;3.0542,1.6674,0;6.3103,2.8498,0;2.3716,3.5472,0;2.1143,1.326,0;4.3803,.5531,0;-1.7055,-.302,0;2.7055,-.302,0;2.7522,-.0382,0;.5,.8682,0;-.0866,-.4924,0;1.0866,-.4924,0;-1.6066,1.2388,0;-.622,1.4132,0;-1.2015,1.8184,0;6.7542,1.8237,0;7.3975,2.5892,0;7.4587,1.8848,0;7.3364,3.2937,0;6.5708,3.937,0;7.2753,3.9982,0;1.6023,2.7359,0;1.261,3.6759,0;.9617,3.0352,0;1.5603,4.3165,0;2.5002,4.6579,0;1.8596,4.9572,0;6.0497,1.7625,0;5.2842,2.4059,0;2.2429,2.4366,0;3.1829,2.778,0;4.6408,1.6403,0;5.4064,.997,0;3.5242,1.838,0;5.9275,3.1715,0;2.8415,3.7179,0;1.7315,1.6477,0;4.5509,.0831,0;

Duplicates CHEMBL112300

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112300.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112300.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112300.sdf

Formula	C₁₆H₂₈N₂O₄
MW	312.41
InChIKey	RJGPOPRXJLVMIS-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	1.8178
PSA	87.8
MR	84.2004
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.20516
PM7_Total_Energy_ev	-3897.23633
PM7_Electronic_Energy_ev	-30147.83053
PM7_Dipole_Debye	2.71803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.782
PM7_LUMO_Energy_ev	0.187
PM7_COSMO_Area_square_ang	362.44
PM7_COSMO_Volue_cubic_ang	427.94
PM7_Electron_Affinity_ev	-0.187
PM7_Ionization_Energy_ev	9.782
PM7_Energy_Gap_ev	9.969
PM7_Global_Hardness_ev	4.9845
PM7_Global_Softness_ev	0.20062192797672784
PM7_Chemical_Potential_ev	-4.7975
PM7_Electronigativity_ev	4.7975
PM7_Back_Donation_Energy_ev	-1.246125
PM7_Electrophilicity_ev	2.308757774099709
OPENEYE_Name	(2~{S},3~{S})-3-acetyl-~{N}-[(1~{S})-1-(isopentylcarbamoyl)-3-methyl-butyl]oxirane-2-carboxamide
SMILES	C(=O)(C1C(O1)C(=O)NC(C(=O)NCCC(C)C)CC(C)C)C
Canonical_SMILES	CC(C[C@@H](C(=O)NCCC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)C)C
InChI	1/C16H28N2O4/c1-9(2)6-7-17-15(20)12(8-10(3)4)18-16(21)14-13(22-14)11(5)19/h9-10,12-14H,6-8H2,1-5H3,(H,17,20)(H,18,21)/f/h17-18H
InChI_3D	1S/C16H28N2O4/c1-9(2)6-7-17-15(20)12(8-10(3)4)18-16(21)14-13(22-14)11(5)19/h9-10,12-14H,6-8H2,1-5H3,(H,17,20)(H,18,21)/t12-,13+,14-/m0/s1
AuxInfo	1/1/N:7,8,9,10,6,11,13,12,15,16,1,14,4,5,3,2,18,17,19,21,20,22/E:(1,2)(3,4)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;;;;;;;s11;s3s12;s7s8s11;s9s10s12;s2s14;s3s13;d1;d2;d3;s4s5;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:-.9399,.3413,0;1.9399,.3413,0;3.3956,.7274,0;;1,0,0;-1.1143,1.326,0;7.0759,2.2065,0;6.9536,3.6154,0;1.4316,3.2059,0;2.0302,4.4872,0;5.6669,2.0842,0;2.7129,2.6073,0;5.0236,1.3186,0;3.0542,1.6674,0;6.3103,2.8498,0;2.3716,3.5472,0;2.1143,1.326,0;4.3803,.5531,0;-1.7055,-.302,0;2.7055,-.302,0;2.7522,-.0382,0;.5,.8682,0;-.0866,-.4924,0;1.0866,-.4924,0;-1.6066,1.2388,0;-.622,1.4132,0;-1.2015,1.8184,0;6.7542,1.8237,0;7.3975,2.5892,0;7.4587,1.8848,0;7.3364,3.2937,0;6.5708,3.937,0;7.2753,3.9982,0;1.6023,2.7359,0;1.261,3.6759,0;.9617,3.0352,0;1.5603,4.3165,0;2.5002,4.6579,0;1.8596,4.9572,0;6.0497,1.7625,0;5.2842,2.4059,0;2.2429,2.4366,0;3.1829,2.778,0;4.6408,1.6403,0;5.4064,.997,0;3.5242,1.838,0;5.9275,3.1715,0;2.8415,3.7179,0;1.7315,1.6477,0;4.5509,.0831,0;
Duplicates	CHEMBL112300
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112300.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112300.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112300.sdf