CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2379_s0_p0 (572)

Formula C₁₈H₂₈N₂O₄

MW 336.43

InChIKey GOEMGAFJFRBGGG-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.8294

PSA 87.66

MR 95.0537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.03149

PM7_Total_Energy_ev -4143.04781

PM7_Electronic_Energy_ev -32130.22994

PM7_Dipole_Debye 5.71167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 386.1

PM7_COSMO_Volue_cubic_ang 432.03

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.7937820678215997

OPENEYE_Name ~{N}-[3-acetyl-4-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]phenyl]butanamide

SMILES c1cc(c(cc1NC(=O)CCC)C(=O)C)OCC(CNC(C)C)O

Canonical_SMILES CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O

InChI 1/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/f/h20H

InChI_3D 1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/t15-/m1/s1

AuxInfo 1/1/N:10,11,12,9,14,13,1,2,3,15,16,17,7,5,18,4,6,8,20,19,21,23,22,24/E:(2,3)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s7;;;;s8;s10s13;;;s11s12;s15s16;s5s8;s15s17;d7;d8;s18;s6s16;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;.866,-1.5,0;2.3886,3.3732,0;.866,-4.5,0;-4.4641,6.0104,0;-2.4641,6.0104,0;.866,-2.5,0;.866,-3.5,0;-2.5981,4.5104,0;-.866,3.5104,0;-3.4641,6.0104,0;-1.7321,4.0104,0;0,-1,0;-3.4641,5.0104,0;3.2502,1.8707,0;1.7321,-1,0;-2.2321,3.1444,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;-4.4641,6.5104,0;-4.4641,5.5104,0;-4.9641,6.0104,0;-2.4641,5.5104,0;-2.4641,6.5104,0;-1.9641,6.0104,0;1.366,-2.5,0;.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.4641,6.5104,0;-1.4821,4.4434,0;-.433,-1.25,0;-3.8971,4.7604,0;-2.7321,3.1444,0;

Duplicates ChEBI2379_s0_p0;ChEBI2380_m1_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2379_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2379_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2379_s0_p0.sdf

Formula	C₁₈H₂₈N₂O₄
MW	336.43
InChIKey	GOEMGAFJFRBGGG-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.8294
PSA	87.66
MR	95.0537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.03149
PM7_Total_Energy_ev	-4143.04781
PM7_Electronic_Energy_ev	-32130.22994
PM7_Dipole_Debye	5.71167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	386.1
PM7_COSMO_Volue_cubic_ang	432.03
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.7937820678215997
OPENEYE_Name	~{N}-[3-acetyl-4-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]phenyl]butanamide
SMILES	c1cc(c(cc1NC(=O)CCC)C(=O)C)OCC(CNC(C)C)O
Canonical_SMILES	CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O
InChI	1/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/f/h20H
InChI_3D	1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/t15-/m1/s1
AuxInfo	1/1/N:10,11,12,9,14,13,1,2,3,15,16,17,7,5,18,4,6,8,20,19,21,23,22,24/E:(2,3)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s7;;;;s8;s10s13;;;s11s12;s15s16;s5s8;s15s17;d7;d8;s18;s6s16;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;.866,-1.5,0;2.3886,3.3732,0;.866,-4.5,0;-4.4641,6.0104,0;-2.4641,6.0104,0;.866,-2.5,0;.866,-3.5,0;-2.5981,4.5104,0;-.866,3.5104,0;-3.4641,6.0104,0;-1.7321,4.0104,0;0,-1,0;-3.4641,5.0104,0;3.2502,1.8707,0;1.7321,-1,0;-2.2321,3.1444,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;-4.4641,6.5104,0;-4.4641,5.5104,0;-4.9641,6.0104,0;-2.4641,5.5104,0;-2.4641,6.5104,0;-1.9641,6.0104,0;1.366,-2.5,0;.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.4641,6.5104,0;-1.4821,4.4434,0;-.433,-1.25,0;-3.8971,4.7604,0;-2.7321,3.1444,0;
Duplicates	ChEBI2379_s0_p0;ChEBI2380_m1_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2379_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2379_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2379_s0_p0.sdf