CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189832_s0 (2531964)

Formula C₁₉H₂₁NO₃

MW 311.38

InChIKey WWLJJXJHNUYMJO-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.193

PSA 47.56

MR 89.1537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.2382

PM7_Total_Energy_ev -3689.35941

PM7_Electronic_Energy_ev -29156.80644

PM7_Dipole_Debye 4.93374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 317.67

PM7_COSMO_Volue_cubic_ang 384.26

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 8.892

PM7_Global_Hardness_ev 4.446

PM7_Global_Softness_ev 0.2249212775528565

PM7_Chemical_Potential_ev -4.299

PM7_Electronigativity_ev 4.299

PM7_Back_Donation_Energy_ev -1.1115

PM7_Electrophilicity_ev 2.0784301619433196

OPENEYE_Name ~{N}-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,4-dimethylphenyl)acetamide

SMILES c1ccc2c(c1)OCC(O2)CNC(=O)Cc3ccc(c(c3)C)C

Canonical_SMILES O=C(Cc1ccc(c(c1)C)C)NC[C@H]1COc2c(O1)cccc2

InChI 1/C19H21NO3/c1-13-7-8-15(9-14(13)2)10-19(21)20-11-16-12-22-17-5-3-4-6-18(17)23-16/h3-9,16H,10-12H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H21NO3/c1-13-7-8-15(9-14(13)2)10-19(21)20-11-16-12-22-17-5-3-4-6-18(17)23-16/h3-9,16H,10-12H2,1-2H3,(H,20,21)/t16-/m0/s1

AuxInfo 1/1/N:16,17,1,2,5,6,4,3,7,18,19,14,9,10,8,15,11,12,13,20,21,22,23/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3d7;s4;s7d9;d5;d6s11;;;s14;s9;s10;s8s13;s15;s13s19;d13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:;0,-1.0057,0;7.5605,-3.1203,0;8.4989,-2.7747,0;.8679,.5078,0;.8679,-1.5035,0;8.1554,-4.7502,0;7.3848,-4.1048,0;9.2695,-3.4202,0;9.1017,-4.4112,0;1.7358,0,0;1.7371,-1.0057,0;5.3985,-3.7624,0;3.4735,.0022,0;3.4748,-1.0035,0;10.2079,-3.0746,0;9.8683,-5.0533,0;5.74,-4.7023,0;4.0724,-2.6483,0;4.4138,-3.5882,0;6.0418,-2.9968,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4327,-1.2563,0;7.1772,-2.7992,0;8.5846,-2.2821,0;.8679,1.0078,0;.8677,-2.0035,0;8.0676,-5.2424,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;10.0351,-2.6054,0;10.3807,-3.5438,0;10.6771,-2.9018,0;10.1893,-4.67,0;9.5472,-5.4366,0;10.2516,-5.3744,0;5.2701,-4.8731,0;5.9107,-5.1723,0;4.5423,-2.4776,0;3.6024,-2.819,0;4.0922,-3.971,0;

Duplicates CHEMBL5189832_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189832_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189832_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189832_s0.sdf

Formula	C₁₉H₂₁NO₃
MW	311.38
InChIKey	WWLJJXJHNUYMJO-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.193
PSA	47.56
MR	89.1537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.2382
PM7_Total_Energy_ev	-3689.35941
PM7_Electronic_Energy_ev	-29156.80644
PM7_Dipole_Debye	4.93374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	317.67
PM7_COSMO_Volue_cubic_ang	384.26
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	8.892
PM7_Global_Hardness_ev	4.446
PM7_Global_Softness_ev	0.2249212775528565
PM7_Chemical_Potential_ev	-4.299
PM7_Electronigativity_ev	4.299
PM7_Back_Donation_Energy_ev	-1.1115
PM7_Electrophilicity_ev	2.0784301619433196
OPENEYE_Name	~{N}-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,4-dimethylphenyl)acetamide
SMILES	c1ccc2c(c1)OCC(O2)CNC(=O)Cc3ccc(c(c3)C)C
Canonical_SMILES	O=C(Cc1ccc(c(c1)C)C)NC[C@H]1COc2c(O1)cccc2
InChI	1/C19H21NO3/c1-13-7-8-15(9-14(13)2)10-19(21)20-11-16-12-22-17-5-3-4-6-18(17)23-16/h3-9,16H,10-12H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H21NO3/c1-13-7-8-15(9-14(13)2)10-19(21)20-11-16-12-22-17-5-3-4-6-18(17)23-16/h3-9,16H,10-12H2,1-2H3,(H,20,21)/t16-/m0/s1
AuxInfo	1/1/N:16,17,1,2,5,6,4,3,7,18,19,14,9,10,8,15,11,12,13,20,21,22,23/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3d7;s4;s7d9;d5;d6s11;;;s14;s9;s10;s8s13;s15;s13s19;d13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:;0,-1.0057,0;7.5605,-3.1203,0;8.4989,-2.7747,0;.8679,.5078,0;.8679,-1.5035,0;8.1554,-4.7502,0;7.3848,-4.1048,0;9.2695,-3.4202,0;9.1017,-4.4112,0;1.7358,0,0;1.7371,-1.0057,0;5.3985,-3.7624,0;3.4735,.0022,0;3.4748,-1.0035,0;10.2079,-3.0746,0;9.8683,-5.0533,0;5.74,-4.7023,0;4.0724,-2.6483,0;4.4138,-3.5882,0;6.0418,-2.9968,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4327,-1.2563,0;7.1772,-2.7992,0;8.5846,-2.2821,0;.8679,1.0078,0;.8677,-2.0035,0;8.0676,-5.2424,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;10.0351,-2.6054,0;10.3807,-3.5438,0;10.6771,-2.9018,0;10.1893,-4.67,0;9.5472,-5.4366,0;10.2516,-5.3744,0;5.2701,-4.8731,0;5.9107,-5.1723,0;4.5423,-2.4776,0;3.6024,-2.819,0;4.0922,-3.971,0;
Duplicates	CHEMBL5189832_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189832_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189832_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189832_s0.sdf