CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191091 (2533369)

Formula C₁₈H₂₅NO₂

MW 287.4

InChIKey VKVSQOIICDPVQR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 4.0474

PSA 38.33

MR 88.0237

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.56421

PM7_Total_Energy_ev -3325.18738

PM7_Electronic_Energy_ev -23979.23037

PM7_Dipole_Debye 5.10133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev 0.192

PM7_COSMO_Area_square_ang 355.5

PM7_COSMO_Volue_cubic_ang 386.39

PM7_Electron_Affinity_ev -0.192

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 8.935

PM7_Global_Hardness_ev 4.4675

PM7_Global_Softness_ev 0.2238388360380526

PM7_Chemical_Potential_ev -4.2755

PM7_Electronigativity_ev 4.2755

PM7_Back_Donation_Energy_ev -1.116875

PM7_Electrophilicity_ev 2.0458757974258535

OPENEYE_Name (~{E})-2-methyl-~{N}-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]but-2-enamide

SMILES c1cc(ccc1CCNC(=O)C(=CC)C)OCC=C(C)C

Canonical_SMILES C/C=C(/C(=O)NCCc1ccc(cc1)OCC=C(C)C)C

InChI 1/C18H25NO2/c1-5-15(4)18(20)19-12-10-16-6-8-17(9-7-16)21-13-11-14(2)3/h5-9,11H,10,12-13H2,1-4H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H25NO2/c1-5-15(4)18(20)19-12-10-16-6-8-17(9-7-16)21-13-11-14(2)3/h5-9,11H,10,12-13H2,1-4H3,(H,19,20)/b15-5+

AuxInfo 1/1/N:12,14,15,13,7,1,2,3,4,16,8,18,17,10,9,5,6,11,19,20,21/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;w7;d8;s9;s7;s9;s10;s10;s5;s8;s16;s11s18;d11;s6s17;s1;s2;s3;s4;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;-1.7321,4.0104,0;1.7321,-3,0;-2.5981,3.5104,0;.866,-3.5,0;2.5981,-1.5,0;2.5981,-3.5,0;-3.4641,4.0104,0;-2.5981,2.5104,0;0,-1,0;-.866,3.5104,0;0,-2,0;0,-3,0;.866,-4.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.75,0;-1.7321,4.5104,0;2.8481,-1.933,0;2.3481,-1.067,0;3.0311,-1.25,0;2.3481,-3.933,0;2.8481,-3.067,0;3.0311,-3.75,0;-3.2141,4.4434,0;-3.7141,3.5774,0;-3.8971,4.2604,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;.5,-1,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;.5,-2,0;-.5,-2,0;-.433,-3.25,0;

Duplicates CHEMBL5191091

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191091.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191091.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191091.sdf

Formula	C₁₈H₂₅NO₂
MW	287.4
InChIKey	VKVSQOIICDPVQR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	4.0474
PSA	38.33
MR	88.0237
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.56421
PM7_Total_Energy_ev	-3325.18738
PM7_Electronic_Energy_ev	-23979.23037
PM7_Dipole_Debye	5.10133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	0.192
PM7_COSMO_Area_square_ang	355.5
PM7_COSMO_Volue_cubic_ang	386.39
PM7_Electron_Affinity_ev	-0.192
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	8.935
PM7_Global_Hardness_ev	4.4675
PM7_Global_Softness_ev	0.2238388360380526
PM7_Chemical_Potential_ev	-4.2755
PM7_Electronigativity_ev	4.2755
PM7_Back_Donation_Energy_ev	-1.116875
PM7_Electrophilicity_ev	2.0458757974258535
OPENEYE_Name	(~{E})-2-methyl-~{N}-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]but-2-enamide
SMILES	c1cc(ccc1CCNC(=O)C(=CC)C)OCC=C(C)C
Canonical_SMILES	C/C=C(/C(=O)NCCc1ccc(cc1)OCC=C(C)C)C
InChI	1/C18H25NO2/c1-5-15(4)18(20)19-12-10-16-6-8-17(9-7-16)21-13-11-14(2)3/h5-9,11H,10,12-13H2,1-4H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H25NO2/c1-5-15(4)18(20)19-12-10-16-6-8-17(9-7-16)21-13-11-14(2)3/h5-9,11H,10,12-13H2,1-4H3,(H,19,20)/b15-5+
AuxInfo	1/1/N:12,14,15,13,7,1,2,3,4,16,8,18,17,10,9,5,6,11,19,20,21/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;w7;d8;s9;s7;s9;s10;s10;s5;s8;s16;s11s18;d11;s6s17;s1;s2;s3;s4;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;-1.7321,4.0104,0;1.7321,-3,0;-2.5981,3.5104,0;.866,-3.5,0;2.5981,-1.5,0;2.5981,-3.5,0;-3.4641,4.0104,0;-2.5981,2.5104,0;0,-1,0;-.866,3.5104,0;0,-2,0;0,-3,0;.866,-4.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.75,0;-1.7321,4.5104,0;2.8481,-1.933,0;2.3481,-1.067,0;3.0311,-1.25,0;2.3481,-3.933,0;2.8481,-3.067,0;3.0311,-3.75,0;-3.2141,4.4434,0;-3.7141,3.5774,0;-3.8971,4.2604,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;.5,-1,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;.5,-2,0;-.5,-2,0;-.433,-3.25,0;
Duplicates	CHEMBL5191091
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191091.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191091.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191091.sdf