CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102787 (2903)

Formula C₁₇H₁₆ClNO₂

MW 301.77

InChIKey PLKCCVIJLLPTHA-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 5.0838

PSA 38.33

MR 87.0097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.98068

PM7_Total_Energy_ev -3347.89414

PM7_Electronic_Energy_ev -24800.7392

PM7_Dipole_Debye 2.64806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 305.62

PM7_COSMO_Volue_cubic_ang 351.4

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 2.920711758858613

OPENEYE_Name (4~{S})-6-chloro-4-phenyl-4-propyl-1~{H}-3,1-benzoxazin-2-one

SMILES c1ccc(cc1)C2(c3cc(ccc3NC(=O)O2)Cl)CCC

Canonical_SMILES CCC[C@]1(OC(=O)Nc2c1cc(Cl)cc2)c1ccccc1

InChI 1/C17H16ClNO2/c1-2-10-17(12-6-4-3-5-7-12)14-11-13(18)8-9-15(14)19-16(20)21-17/h3-9,11H,2,10H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H16ClNO2/c1-2-10-17(12-6-4-3-5-7-12)14-11-13(18)8-9-15(14)19-16(20)21-17/h3-9,11H,2,10H2,1H3,(H,19,20)/t17-/m0/s1

AuxInfo 1/1/N:15,17,1,2,3,4,5,7,6,16,8,9,12,10,11,13,14,21,18,19,20/E:(4,5)(6,7)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;s9s10;;s14;s15s16;s11s13;d13;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;/rC:5.0138,3.3912,0;5.36,2.453,0;4.0292,3.5661,0;4.7151,1.6819,0;3.3842,2.7951,0;.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;3.7239,1.8491,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;2.6012,.5067,0;.664,2.7974,0;1.9555,1.2703,0;1.3097,2.0338,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;-.8675,.4975,0;5.3345,3.7747,0;5.8527,2.3677,0;3.8581,4.0359,0;4.8882,1.2129,0;2.892,2.8826,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;.2822,2.4745,0;1.0458,3.1203,0;.3412,3.1792,0;1.5737,.9474,0;2.3373,1.5931,0;1.6915,2.3567,0;.928,1.711,0;2.6038,-2.0045,0;

Duplicates CHEMBL102787

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102787.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102787.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102787.sdf

Formula	C₁₇H₁₆ClNO₂
MW	301.77
InChIKey	PLKCCVIJLLPTHA-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	5.0838
PSA	38.33
MR	87.0097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.98068
PM7_Total_Energy_ev	-3347.89414
PM7_Electronic_Energy_ev	-24800.7392
PM7_Dipole_Debye	2.64806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	305.62
PM7_COSMO_Volue_cubic_ang	351.4
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	2.920711758858613
OPENEYE_Name	(4~{S})-6-chloro-4-phenyl-4-propyl-1~{H}-3,1-benzoxazin-2-one
SMILES	c1ccc(cc1)C2(c3cc(ccc3NC(=O)O2)Cl)CCC
Canonical_SMILES	CCC[C@]1(OC(=O)Nc2c1cc(Cl)cc2)c1ccccc1
InChI	1/C17H16ClNO2/c1-2-10-17(12-6-4-3-5-7-12)14-11-13(18)8-9-15(14)19-16(20)21-17/h3-9,11H,2,10H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H16ClNO2/c1-2-10-17(12-6-4-3-5-7-12)14-11-13(18)8-9-15(14)19-16(20)21-17/h3-9,11H,2,10H2,1H3,(H,19,20)/t17-/m0/s1
AuxInfo	1/1/N:15,17,1,2,3,4,5,7,6,16,8,9,12,10,11,13,14,21,18,19,20/E:(4,5)(6,7)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;s9s10;;s14;s15s16;s11s13;d13;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;/rC:5.0138,3.3912,0;5.36,2.453,0;4.0292,3.5661,0;4.7151,1.6819,0;3.3842,2.7951,0;.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;3.7239,1.8491,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;2.6012,.5067,0;.664,2.7974,0;1.9555,1.2703,0;1.3097,2.0338,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;-.8675,.4975,0;5.3345,3.7747,0;5.8527,2.3677,0;3.8581,4.0359,0;4.8882,1.2129,0;2.892,2.8826,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;.2822,2.4745,0;1.0458,3.1203,0;.3412,3.1792,0;1.5737,.9474,0;2.3373,1.5931,0;1.6915,2.3567,0;.928,1.711,0;2.6038,-2.0045,0;
Duplicates	CHEMBL102787
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102787.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102787.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102787.sdf