CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187618 (2529539)

Formula C₁₈H₁₆ClNO₂

MW 313.78

InChIKey FCNFIIPOWDZZLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.9678

PSA 35.26

MR 87.646

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.31437

PM7_Total_Energy_ev -3469.41418

PM7_Electronic_Energy_ev -23354.97641

PM7_Dipole_Debye 4.73474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 345.15

PM7_COSMO_Volue_cubic_ang 369.28

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 2.6431557297949335

OPENEYE_Name 2-(4-benzyloxyphenyl)-4-(chloromethyl)-5-methyl-oxazole

SMILES c1ccc(cc1)COc2ccc(cc2)c3nc(c(o3)C)CCl

Canonical_SMILES ClCc1nc(oc1C)c1ccc(cc1)OCc1ccccc1

InChI 1/C18H16ClNO2/c1-13-17(11-19)20-18(22-13)15-7-9-16(10-8-15)21-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3

InChI_3D 1S/C18H16ClNO2/c1-13-17(11-19)20-18(22-13)15-7-9-16(10-8-15)21-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3

AuxInfo 1/0/N:16,1,2,3,6,7,4,5,8,9,18,17,14,11,10,12,13,15,22,19,21,20/E:(3,4)(5,6)(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;d13;s10;s14;s11;s13;s13d15;s14s15;s12s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;/rC:5.9679,6.1078,0;6.7121,5.4398,0;5.0155,5.8028,0;2.4709,2.2382,0;3.0049,.5874,0;6.5018,4.4568,0;4.8052,4.8198,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;5.5473,4.1419,0;4.1774,1.8784,0;;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;5.3381,3.164,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;5.1289,2.1861,0;-1.1777,-1.6165,0;6.0725,6.5967,0;7.1876,5.5944,0;4.6448,6.1384,0;2.0993,2.5727,0;2.8996,.0986,0;6.8739,4.1229,0;4.329,4.6673,0;3.5305,3.0368,0;4.3314,.5606,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;5.827,3.0594,0;4.8491,3.2686,0;-.993,-.5138,0;-.1847,-1.1027,0;

Duplicates CHEMBL5187618

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187618.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187618.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187618.sdf

Formula	C₁₈H₁₆ClNO₂
MW	313.78
InChIKey	FCNFIIPOWDZZLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.9678
PSA	35.26
MR	87.646
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.31437
PM7_Total_Energy_ev	-3469.41418
PM7_Electronic_Energy_ev	-23354.97641
PM7_Dipole_Debye	4.73474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	345.15
PM7_COSMO_Volue_cubic_ang	369.28
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	2.6431557297949335
OPENEYE_Name	2-(4-benzyloxyphenyl)-4-(chloromethyl)-5-methyl-oxazole
SMILES	c1ccc(cc1)COc2ccc(cc2)c3nc(c(o3)C)CCl
Canonical_SMILES	ClCc1nc(oc1C)c1ccc(cc1)OCc1ccccc1
InChI	1/C18H16ClNO2/c1-13-17(11-19)20-18(22-13)15-7-9-16(10-8-15)21-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChI_3D	1S/C18H16ClNO2/c1-13-17(11-19)20-18(22-13)15-7-9-16(10-8-15)21-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
AuxInfo	1/0/N:16,1,2,3,6,7,4,5,8,9,18,17,14,11,10,12,13,15,22,19,21,20/E:(3,4)(5,6)(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;d13;s10;s14;s11;s13;s13d15;s14s15;s12s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;/rC:5.9679,6.1078,0;6.7121,5.4398,0;5.0155,5.8028,0;2.4709,2.2382,0;3.0049,.5874,0;6.5018,4.4568,0;4.8052,4.8198,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;5.5473,4.1419,0;4.1774,1.8784,0;;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;5.3381,3.164,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;5.1289,2.1861,0;-1.1777,-1.6165,0;6.0725,6.5967,0;7.1876,5.5944,0;4.6448,6.1384,0;2.0993,2.5727,0;2.8996,.0986,0;6.8739,4.1229,0;4.329,4.6673,0;3.5305,3.0368,0;4.3314,.5606,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;5.827,3.0594,0;4.8491,3.2686,0;-.993,-.5138,0;-.1847,-1.1027,0;
Duplicates	CHEMBL5187618
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187618.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187618.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187618.sdf