CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101221 (1302)

Formula C₂₁H₁₆N₂O₃

MW 344.37

InChIKey RLYVBHARZJDPAR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.8988

PSA 75.36

MR 101.217

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.21377

PM7_Total_Energy_ev -4052.27129

PM7_Electronic_Energy_ev -30611.15835

PM7_Dipole_Debye 2.6451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 363.9

PM7_COSMO_Volue_cubic_ang 398.85

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 3.081380369562253

OPENEYE_Name ~{N}-[2-(3-hydroxy-2-naphthyl)-4-phenyl-oxazol-5-yl]acetamide

SMILES c1ccc(cc1)c2c(oc(n2)c3cc4ccccc4cc3O)NC(=O)C

Canonical_SMILES CC(=O)Nc1oc(nc1c1ccccc1)c1cc2ccccc2cc1O

InChI 1/C21H16N2O3/c1-13(24)22-21-19(14-7-3-2-4-8-14)23-20(26-21)17-11-15-9-5-6-10-16(15)12-18(17)25/h2-12,25H,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H16N2O3/c1-13(24)22-21-19(14-7-3-2-4-8-14)23-20(26-21)17-11-15-9-5-6-10-16(15)12-18(17)25/h2-12,25H,1H3,(H,22,24)

AuxInfo 1/1/N:21,1,4,5,2,3,8,9,6,7,10,11,20,14,12,13,15,16,17,19,18,23,22,24,26,25/E:(3,4)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6s10;d7s11s12;d8s9;d10;d11s15;s14;d17;s15;;s20;s17d19;s18s20;d20;s18s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s23;s26;/rC:-1.7727,-2.4331,0;4.5912,3.8406,0;5.3377,3.1667,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;3.6401,3.5299,0;5.1332,2.1822,0;-1.589,-.7077,0;-.1867,-1.7294,0;2.4762,2.242,0;3.971,.8963,0;3.4272,2.5511,0;4.1747,1.8782,0;-.5889,-.8082,0;2.2646,1.2597,0;3.012,.5868,0;;-.3065,.9519,0;1.3131,.9519,0;-1.466,2.2386,0;-2.4171,2.5473,0;1.0014,0,0;-1.2577,1.2606,0;-.7231,2.908,0;.5007,1.5426,0;2.8032,-.3912,0;-2.0671,-2.8372,0;4.695,4.3297,0;5.813,3.3221,0;-2.6782,-1.468,0;-.5765,-2.9992,0;3.269,3.865,0;5.5043,1.8472,0;-1.7931,-.2513,0;.3104,-1.7838,0;2.1051,2.577,0;4.343,.5623,0;-2.2628,3.0229,0;-2.5715,2.0717,0;-2.8927,2.7016,0;-1.6291,.9258,0;3.1744,-.7261,0;

Duplicates CHEMBL101221

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101221.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101221.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101221.sdf

Formula	C₂₁H₁₆N₂O₃
MW	344.37
InChIKey	RLYVBHARZJDPAR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.8988
PSA	75.36
MR	101.217
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.21377
PM7_Total_Energy_ev	-4052.27129
PM7_Electronic_Energy_ev	-30611.15835
PM7_Dipole_Debye	2.6451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	363.9
PM7_COSMO_Volue_cubic_ang	398.85
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	3.081380369562253
OPENEYE_Name	~{N}-[2-(3-hydroxy-2-naphthyl)-4-phenyl-oxazol-5-yl]acetamide
SMILES	c1ccc(cc1)c2c(oc(n2)c3cc4ccccc4cc3O)NC(=O)C
Canonical_SMILES	CC(=O)Nc1oc(nc1c1ccccc1)c1cc2ccccc2cc1O
InChI	1/C21H16N2O3/c1-13(24)22-21-19(14-7-3-2-4-8-14)23-20(26-21)17-11-15-9-5-6-10-16(15)12-18(17)25/h2-12,25H,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H16N2O3/c1-13(24)22-21-19(14-7-3-2-4-8-14)23-20(26-21)17-11-15-9-5-6-10-16(15)12-18(17)25/h2-12,25H,1H3,(H,22,24)
AuxInfo	1/1/N:21,1,4,5,2,3,8,9,6,7,10,11,20,14,12,13,15,16,17,19,18,23,22,24,26,25/E:(3,4)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6s10;d7s11s12;d8s9;d10;d11s15;s14;d17;s15;;s20;s17d19;s18s20;d20;s18s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s23;s26;/rC:-1.7727,-2.4331,0;4.5912,3.8406,0;5.3377,3.1667,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;3.6401,3.5299,0;5.1332,2.1822,0;-1.589,-.7077,0;-.1867,-1.7294,0;2.4762,2.242,0;3.971,.8963,0;3.4272,2.5511,0;4.1747,1.8782,0;-.5889,-.8082,0;2.2646,1.2597,0;3.012,.5868,0;;-.3065,.9519,0;1.3131,.9519,0;-1.466,2.2386,0;-2.4171,2.5473,0;1.0014,0,0;-1.2577,1.2606,0;-.7231,2.908,0;.5007,1.5426,0;2.8032,-.3912,0;-2.0671,-2.8372,0;4.695,4.3297,0;5.813,3.3221,0;-2.6782,-1.468,0;-.5765,-2.9992,0;3.269,3.865,0;5.5043,1.8472,0;-1.7931,-.2513,0;.3104,-1.7838,0;2.1051,2.577,0;4.343,.5623,0;-2.2628,3.0229,0;-2.5715,2.0717,0;-2.8927,2.7016,0;-1.6291,.9258,0;3.1744,-.7261,0;
Duplicates	CHEMBL101221
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101221.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101221.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101221.sdf