CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111464_p0 (12491)

Formula C₁₉H₂₄N₂O₃

MW 328.41

InChIKey QZGWVMXBJDYKDJ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.1681

PSA 50.8

MR 97.8387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.54291

PM7_Total_Energy_ev -3915.16714

PM7_Electronic_Energy_ev -31844.23198

PM7_Dipole_Debye 4.0943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 340.32

PM7_COSMO_Volue_cubic_ang 415.04

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 2.9393091045948423

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

SMILES c1cc2ccc(cc2c(c1)CCNC(=O)CN3CCOCC3)OC

Canonical_SMILES COc1ccc2c(c1)c(CCNC(=O)CN1CCOCC1)ccc2

InChI 1/C19H24N2O3/c1-23-17-6-5-15-3-2-4-16(18(15)13-17)7-8-20-19(22)14-21-9-11-24-12-10-21/h2-6,13H,7-12,14H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H24N2O3/c1-23-17-6-5-15-3-2-4-16(18(15)13-17)7-8-20-19(22)14-21-9-11-24-12-10-21/h2-6,13H,7-12,14H2,1H3,(H,20,22)

AuxInfo 1/1/N:16,1,2,4,3,5,17,19,12,13,14,15,6,18,7,9,10,8,11,21,20,22,24,23/E:(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;;s12;s13;;s9;s11;s17;s12s13s18;s11s19;d11;s14s15;s10s16;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:.8656,-7.511,0;1.7335,-8.0088,0;3.4694,-8.0099,0;.8656,-6.5053,0;4.3404,-7.5088,0;3.4668,-5.9986,0;2.6027,-7.511,0;2.6014,-6.5053,0;1.7335,-5.9975,0;4.3391,-6.5031,0;.8675,-2.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.2047,-5.0029,0;1.7335,-4.9975,0;.8675,-1.4975,0;1.7335,-3.9975,0;.8675,-.4975,0;1.7335,-2.9975,0;.0015,-2.9975,0;.8675,1.5129,0;5.205,-6.0029,0;.433,-7.7616,0;1.7334,-8.5088,0;3.4694,-8.5099,0;.4319,-6.2566,0;4.7734,-7.7588,0;3.4655,-5.4986,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.7047,-5.003,0;5.7047,-5.0027,0;5.2046,-4.5029,0;1.2335,-4.9975,0;2.2335,-4.9975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.2335,-3.9975,0;2.2335,-3.9975,0;2.1665,-2.7475,0;

Duplicates CHEMBL111464_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111464_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111464_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111464_p0.sdf

Formula	C₁₉H₂₄N₂O₃
MW	328.41
InChIKey	QZGWVMXBJDYKDJ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.1681
PSA	50.8
MR	97.8387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.54291
PM7_Total_Energy_ev	-3915.16714
PM7_Electronic_Energy_ev	-31844.23198
PM7_Dipole_Debye	4.0943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	340.32
PM7_COSMO_Volue_cubic_ang	415.04
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	2.9393091045948423
OPENEYE_Name	~{N}-[2-(7-methoxy-1-naphthyl)ethyl]-2-morpholino-acetamide
SMILES	c1cc2ccc(cc2c(c1)CCNC(=O)CN3CCOCC3)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCNC(=O)CN1CCOCC1)ccc2
InChI	1/C19H24N2O3/c1-23-17-6-5-15-3-2-4-16(18(15)13-17)7-8-20-19(22)14-21-9-11-24-12-10-21/h2-6,13H,7-12,14H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H24N2O3/c1-23-17-6-5-15-3-2-4-16(18(15)13-17)7-8-20-19(22)14-21-9-11-24-12-10-21/h2-6,13H,7-12,14H2,1H3,(H,20,22)
AuxInfo	1/1/N:16,1,2,4,3,5,17,19,12,13,14,15,6,18,7,9,10,8,11,21,20,22,24,23/E:(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;;s12;s13;;s9;s11;s17;s12s13s18;s11s19;d11;s14s15;s10s16;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:.8656,-7.511,0;1.7335,-8.0088,0;3.4694,-8.0099,0;.8656,-6.5053,0;4.3404,-7.5088,0;3.4668,-5.9986,0;2.6027,-7.511,0;2.6014,-6.5053,0;1.7335,-5.9975,0;4.3391,-6.5031,0;.8675,-2.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.2047,-5.0029,0;1.7335,-4.9975,0;.8675,-1.4975,0;1.7335,-3.9975,0;.8675,-.4975,0;1.7335,-2.9975,0;.0015,-2.9975,0;.8675,1.5129,0;5.205,-6.0029,0;.433,-7.7616,0;1.7334,-8.5088,0;3.4694,-8.5099,0;.4319,-6.2566,0;4.7734,-7.7588,0;3.4655,-5.4986,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.7047,-5.003,0;5.7047,-5.0027,0;5.2046,-4.5029,0;1.2335,-4.9975,0;2.2335,-4.9975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.2335,-3.9975,0;2.2335,-3.9975,0;2.1665,-2.7475,0;
Duplicates	CHEMBL111464_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111464_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111464_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111464_p0.sdf