CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112164_s0 (13313)

Formula C₁₄H₁₉NO₂

MW 233.31

InChIKey QWJALEIUJNONIK-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

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 1.88

logP 2.6421

PSA 38.33

MR 67.7887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.74068

PM7_Total_Energy_ev -2752.09684

PM7_Electronic_Energy_ev -18118.72608

PM7_Dipole_Debye 3.62056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev 0.117

PM7_COSMO_Area_square_ang 285.51

PM7_COSMO_Volue_cubic_ang 302.31

PM7_Electron_Affinity_ev -0.117

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 8.995

PM7_Global_Hardness_ev 4.4975

PM7_Global_Softness_ev 0.22234574763757642

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -1.124375

PM7_Electrophilicity_ev 2.1332718454697055

OPENEYE_Name ~{N}-[[(7~{R})-4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]butanamide

SMILES c1cc(cc2c1CC2CNC(=O)CCC)OC

Canonical_SMILES CCCC(=O)NC[C@@H]1Cc2c1cc(cc2)OC

InChI 1/C14H19NO2/c1-3-4-14(16)15-9-11-7-10-5-6-12(17-2)8-13(10)11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H19NO2/c1-3-4-14(16)15-9-11-7-10-5-6-12(17-2)8-13(10)11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,15,16)/t11-/m0/s1

AuxInfo 1/1/N:10,11,14,12,1,2,8,3,13,4,9,6,5,7,15,16,17/F:m/rA:36cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s5s8;;;s7;s9;s10s12;s7s13;d7;s6s11;s1;s2;s3;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:.8685,.5012,0;;.8584,-1.5098,0;1.7375,-.0087,0;1.7316,-1.0157,0;-.0051,-1.0055,0;5.9936,-.1751,0;2.7445,-.0147,0;2.7385,-1.0217,0;8.9935,-.1929,0;-.8787,-2.5011,0;6.9936,-.181,0;4.4885,-1.0321,0;7.9936,-.187,0;5.4885,-1.0381,0;5.4988,.6939,0;-.8736,-1.5011,0;.8703,1.0012,0;-.4324,.2511,0;.855,-2.0098,0;2.7475,.4853,0;3.2445,-.0177,0;2.7355,-1.5217,0;8.9965,.3071,0;8.9906,-.6929,0;9.4935,-.1959,0;-.3787,-2.5036,0;-1.3787,-2.4986,0;-.8812,-3.0011,0;6.9966,.319,0;6.9906,-.681,0;4.4914,-.5321,0;4.4855,-1.5321,0;7.9906,-.687,0;7.9965,.313,0;5.7359,-1.4726,0;

Duplicates CHEMBL112164_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112164_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112164_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112164_s0.sdf

Formula	C₁₄H₁₉NO₂
MW	233.31
InChIKey	QWJALEIUJNONIK-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
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	1.88
logP	2.6421
PSA	38.33
MR	67.7887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.74068
PM7_Total_Energy_ev	-2752.09684
PM7_Electronic_Energy_ev	-18118.72608
PM7_Dipole_Debye	3.62056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	0.117
PM7_COSMO_Area_square_ang	285.51
PM7_COSMO_Volue_cubic_ang	302.31
PM7_Electron_Affinity_ev	-0.117
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	8.995
PM7_Global_Hardness_ev	4.4975
PM7_Global_Softness_ev	0.22234574763757642
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-1.124375
PM7_Electrophilicity_ev	2.1332718454697055
OPENEYE_Name	~{N}-[[(7~{R})-4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]butanamide
SMILES	c1cc(cc2c1CC2CNC(=O)CCC)OC
Canonical_SMILES	CCCC(=O)NC[C@@H]1Cc2c1cc(cc2)OC
InChI	1/C14H19NO2/c1-3-4-14(16)15-9-11-7-10-5-6-12(17-2)8-13(10)11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H19NO2/c1-3-4-14(16)15-9-11-7-10-5-6-12(17-2)8-13(10)11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,15,16)/t11-/m0/s1
AuxInfo	1/1/N:10,11,14,12,1,2,8,3,13,4,9,6,5,7,15,16,17/F:m/rA:36cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s5s8;;;s7;s9;s10s12;s7s13;d7;s6s11;s1;s2;s3;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:.8685,.5012,0;;.8584,-1.5098,0;1.7375,-.0087,0;1.7316,-1.0157,0;-.0051,-1.0055,0;5.9936,-.1751,0;2.7445,-.0147,0;2.7385,-1.0217,0;8.9935,-.1929,0;-.8787,-2.5011,0;6.9936,-.181,0;4.4885,-1.0321,0;7.9936,-.187,0;5.4885,-1.0381,0;5.4988,.6939,0;-.8736,-1.5011,0;.8703,1.0012,0;-.4324,.2511,0;.855,-2.0098,0;2.7475,.4853,0;3.2445,-.0177,0;2.7355,-1.5217,0;8.9965,.3071,0;8.9906,-.6929,0;9.4935,-.1959,0;-.3787,-2.5036,0;-1.3787,-2.4986,0;-.8812,-3.0011,0;6.9966,.319,0;6.9906,-.681,0;4.4914,-.5321,0;4.4855,-1.5321,0;7.9906,-.687,0;7.9965,.313,0;5.7359,-1.4726,0;
Duplicates	CHEMBL112164_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112164_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112164_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112164_s0.sdf