CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109784 (10541)

Formula C₁₄H₁₅NO₂

MW 229.28

InChIKey UNTZQBYXDYYXIY-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.6149

PSA 49.33

MR 68.3597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.55805

PM7_Total_Energy_ev -2699.25954

PM7_Electronic_Energy_ev -17337.34203

PM7_Dipole_Debye 2.98479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 259.71

PM7_COSMO_Volue_cubic_ang 287.18

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 2.9723720172836323

OPENEYE_Name ~{N}-[2-(7-hydroxy-1-naphthyl)ethyl]acetamide

SMILES c1cc2ccc(cc2c(c1)CCNC(=O)C)O

Canonical_SMILES CC(=O)NCCc1cccc2c1cc(O)cc2

InChI 1/C14H15NO2/c1-10(16)15-8-7-12-4-2-3-11-5-6-13(17)9-14(11)12/h2-6,9,17H,7-8H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H15NO2/c1-10(16)15-8-7-12-4-2-3-11-5-6-13(17)9-14(11)12/h2-6,9,17H,7-8H2,1H3,(H,15,16)

AuxInfo 1/1/N:12,1,2,4,3,5,13,14,6,11,7,9,10,8,15,16,17/F:m/rA:32nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;s11;s9;s13;s11s14;d11;s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s17;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;1.7339,5.0135,0;2.5999,4.5135,0;.8679,2.5135,0;.8679,3.5135,0;.8679,4.5135,0;1.7339,6.0135,0;4.3394,1.5081,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;2.8499,4.9465,0;2.3499,4.0805,0;3.033,4.2635,0;.3679,2.5135,0;1.3679,2.5135,0;1.3679,3.5135,0;.3679,3.5135,0;.4349,4.7635,0;4.3393,2.0081,0;

Duplicates CHEMBL109784

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109784.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109784.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109784.sdf

Formula	C₁₄H₁₅NO₂
MW	229.28
InChIKey	UNTZQBYXDYYXIY-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.6149
PSA	49.33
MR	68.3597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.55805
PM7_Total_Energy_ev	-2699.25954
PM7_Electronic_Energy_ev	-17337.34203
PM7_Dipole_Debye	2.98479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	259.71
PM7_COSMO_Volue_cubic_ang	287.18
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	2.9723720172836323
OPENEYE_Name	~{N}-[2-(7-hydroxy-1-naphthyl)ethyl]acetamide
SMILES	c1cc2ccc(cc2c(c1)CCNC(=O)C)O
Canonical_SMILES	CC(=O)NCCc1cccc2c1cc(O)cc2
InChI	1/C14H15NO2/c1-10(16)15-8-7-12-4-2-3-11-5-6-13(17)9-14(11)12/h2-6,9,17H,7-8H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H15NO2/c1-10(16)15-8-7-12-4-2-3-11-5-6-13(17)9-14(11)12/h2-6,9,17H,7-8H2,1H3,(H,15,16)
AuxInfo	1/1/N:12,1,2,4,3,5,13,14,6,11,7,9,10,8,15,16,17/F:m/rA:32nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;s11;s9;s13;s11s14;d11;s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s17;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;1.7339,5.0135,0;2.5999,4.5135,0;.8679,2.5135,0;.8679,3.5135,0;.8679,4.5135,0;1.7339,6.0135,0;4.3394,1.5081,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;2.8499,4.9465,0;2.3499,4.0805,0;3.033,4.2635,0;.3679,2.5135,0;1.3679,2.5135,0;1.3679,3.5135,0;.3679,3.5135,0;.4349,4.7635,0;4.3393,2.0081,0;
Duplicates	CHEMBL109784
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109784.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109784.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109784.sdf