CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101186 (1267)

Formula C₁₃H₉ClF₃NO₃

MW 319.67

InChIKey OYPBBEXODYRIRB-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.4475

PSA 47.56

MR 71.5747

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.22355

PM7_Total_Energy_ev -4452.94783

PM7_Electronic_Energy_ev -27141.49339

PM7_Dipole_Debye 3.76094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 297.37

PM7_COSMO_Volue_cubic_ang 325.48

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 3.3137542533081286

OPENEYE_Name (4~{S})-6-chloro-4-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one

SMILES C(#CCOC)C1(c2cc(ccc2NC(=O)O1)Cl)C(F)(F)F

Canonical_SMILES COCC#C[C@@]1(OC(=O)Nc2c1cc(Cl)cc2)C(F)(F)F

InChI 1/C13H9ClF3NO3/c1-20-6-2-5-12(13(15,16)17)9-7-8(14)3-4-10(9)18-11(19)21-12/h3-4,7H,6H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C13H9ClF3NO3/c1-20-6-2-5-12(13(15,16)17)9-7-8(14)3-4-10(9)18-11(19)21-12/h3-4,7H,6H2,1H3,(H,18,19)/t12-/m0/s1

AuxInfo 1/1/N:11,2,4,3,1,12,5,8,6,7,9,10,13,21,18,19,20,14,15,17,16/E:(15,16,17)/F:m/E:m/rA:30cCCCCCCCCCCCCCNOOOFFFClHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;;s2;s10;s7s9;d9;s9s10;s11s12;s13;s13;s13;s8;s3;s4;s5;s11;s11;s11;s12;s12;s14;/rC:1.9555,1.2703,0;1.3097,2.0338,0;.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;2.6012,.5067,0;-.6274,4.3245,0;.664,2.7974,0;3.7239,1.8491,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.0183,3.561,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;-.2456,4.6474,0;-1.0092,4.0017,0;-.9503,4.7063,0;1.0458,3.1203,0;.2822,2.4745,0;2.6038,-2.0045,0;

Duplicates CHEMBL101186

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101186.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101186.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101186.sdf

Formula	C₁₃H₉ClF₃NO₃
MW	319.67
InChIKey	OYPBBEXODYRIRB-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.4475
PSA	47.56
MR	71.5747
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.22355
PM7_Total_Energy_ev	-4452.94783
PM7_Electronic_Energy_ev	-27141.49339
PM7_Dipole_Debye	3.76094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	297.37
PM7_COSMO_Volue_cubic_ang	325.48
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	3.3137542533081286
OPENEYE_Name	(4~{S})-6-chloro-4-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CCOC)C1(c2cc(ccc2NC(=O)O1)Cl)C(F)(F)F
Canonical_SMILES	COCC#C[C@@]1(OC(=O)Nc2c1cc(Cl)cc2)C(F)(F)F
InChI	1/C13H9ClF3NO3/c1-20-6-2-5-12(13(15,16)17)9-7-8(14)3-4-10(9)18-11(19)21-12/h3-4,7H,6H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C13H9ClF3NO3/c1-20-6-2-5-12(13(15,16)17)9-7-8(14)3-4-10(9)18-11(19)21-12/h3-4,7H,6H2,1H3,(H,18,19)/t12-/m0/s1
AuxInfo	1/1/N:11,2,4,3,1,12,5,8,6,7,9,10,13,21,18,19,20,14,15,17,16/E:(15,16,17)/F:m/E:m/rA:30cCCCCCCCCCCCCCNOOOFFFClHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;;s2;s10;s7s9;d9;s9s10;s11s12;s13;s13;s13;s8;s3;s4;s5;s11;s11;s11;s12;s12;s14;/rC:1.9555,1.2703,0;1.3097,2.0338,0;.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;2.6012,.5067,0;-.6274,4.3245,0;.664,2.7974,0;3.7239,1.8491,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.0183,3.561,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;-.2456,4.6474,0;-1.0092,4.0017,0;-.9503,4.7063,0;1.0458,3.1203,0;.2822,2.4745,0;2.6038,-2.0045,0;
Duplicates	CHEMBL101186
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101186.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101186.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101186.sdf