CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199850 (2542842)

Formula C₁₆H₂₁NO₄

MW 291.35

InChIKey QHWVMNSLVXNFQK-HCKMINDGNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.254

PSA 64.63

MR 80.9607

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.75432

PM7_Total_Energy_ev -3614.71265

PM7_Electronic_Energy_ev -23104.9239

PM7_Dipole_Debye 2.95581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 355.94

PM7_COSMO_Volue_cubic_ang 364.94

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 2.7418748533896316

OPENEYE_Name [[(~{E})-3-(4-methoxyphenyl)prop-2-enoyl]amino] hexanoate

SMILES c1cc(ccc1C=CC(=O)NOC(=O)CCCCC)OC

Canonical_SMILES CCCCCC(=O)ONC(=O)/C=C/c1ccc(cc1)OC

InChI 1/C16H21NO4/c1-3-4-5-6-16(19)21-17-15(18)12-9-13-7-10-14(20-2)11-8-13/h7-12H,3-6H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H21NO4/c1-3-4-5-6-16(19)21-17-15(18)12-9-13-7-10-14(20-2)11-8-13/h7-12H,3-6H2,1-2H3,(H,17,18)/b12-9+

AuxInfo 1/1/N:11,12,14,16,15,13,1,2,7,3,4,8,5,6,9,10,17,18,19,20,21/E:(7,8)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;;s10;s11;s13;s14s15;s9;d9;d10;s6s12;s10s17;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;2.5981,-4.5,0;2.5981,-9.5,0;-.866,3.5104,0;2.5981,-5.5,0;2.5981,-8.5,0;2.5981,-6.5,0;2.5981,-7.5,0;1.7321,-3,0;0,-3,0;3.4641,-4,0;0,3.0104,0;1.7321,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;3.0981,-9.5,0;2.0981,-9.5,0;2.5981,-10,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.0981,-5.5,0;2.0981,-5.5,0;2.0981,-8.5,0;3.0981,-8.5,0;3.0981,-6.5,0;2.0981,-6.5,0;2.0981,-7.5,0;3.0981,-7.5,0;2.1651,-2.75,0;

Duplicates CHEMBL5199850

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199850.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199850.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199850.sdf

Formula	C₁₆H₂₁NO₄
MW	291.35
InChIKey	QHWVMNSLVXNFQK-HCKMINDGNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.254
PSA	64.63
MR	80.9607
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.75432
PM7_Total_Energy_ev	-3614.71265
PM7_Electronic_Energy_ev	-23104.9239
PM7_Dipole_Debye	2.95581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	355.94
PM7_COSMO_Volue_cubic_ang	364.94
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	2.7418748533896316
OPENEYE_Name	[[(~{E})-3-(4-methoxyphenyl)prop-2-enoyl]amino] hexanoate
SMILES	c1cc(ccc1C=CC(=O)NOC(=O)CCCCC)OC
Canonical_SMILES	CCCCCC(=O)ONC(=O)/C=C/c1ccc(cc1)OC
InChI	1/C16H21NO4/c1-3-4-5-6-16(19)21-17-15(18)12-9-13-7-10-14(20-2)11-8-13/h7-12H,3-6H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H21NO4/c1-3-4-5-6-16(19)21-17-15(18)12-9-13-7-10-14(20-2)11-8-13/h7-12H,3-6H2,1-2H3,(H,17,18)/b12-9+
AuxInfo	1/1/N:11,12,14,16,15,13,1,2,7,3,4,8,5,6,9,10,17,18,19,20,21/E:(7,8)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;;s10;s11;s13;s14s15;s9;d9;d10;s6s12;s10s17;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;2.5981,-4.5,0;2.5981,-9.5,0;-.866,3.5104,0;2.5981,-5.5,0;2.5981,-8.5,0;2.5981,-6.5,0;2.5981,-7.5,0;1.7321,-3,0;0,-3,0;3.4641,-4,0;0,3.0104,0;1.7321,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;3.0981,-9.5,0;2.0981,-9.5,0;2.5981,-10,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.0981,-5.5,0;2.0981,-5.5,0;2.0981,-8.5,0;3.0981,-8.5,0;3.0981,-6.5,0;2.0981,-6.5,0;2.0981,-7.5,0;3.0981,-7.5,0;2.1651,-2.75,0;
Duplicates	CHEMBL5199850
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199850.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199850.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199850.sdf