CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194505 (107703)

Formula C₁₂H₁₃BrClNO₂

MW 318.6

InChIKey QYTLRSSSVHIPGB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.3404

PSA 29.54

MR 73.875

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.81832

PM7_Total_Energy_ev -2914.18637

PM7_Electronic_Energy_ev -18721.166

PM7_Dipole_Debye 3.92968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 273.32

PM7_COSMO_Volue_cubic_ang 315.55

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 2.876702378114197

OPENEYE_Name 2-[(2-bromo-4-chloro-phenyl)methyl]-4,4-dimethyl-isoxazolidin-3-one

SMILES c1cc(cc(c1CN2C(=O)C(CO2)(C)C)Br)Cl

Canonical_SMILES Clc1ccc(c(c1)Br)CN1OCC(C1=O)(C)C

InChI 1/C12H13BrClNO2/c1-12(2)7-17-15(11(12)16)6-8-3-4-9(14)5-10(8)13/h3-5H,6-7H2,1-2H3

InChI_3D 1S/C12H13BrClNO2/c1-12(2)7-17-15(11(12)16)6-8-3-4-9(14)5-10(8)13/h3-5H,6-7H2,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,12,8,4,5,6,7,9,17,16,13,14,15/E:(1,2)/rA:30nCCCCCCCCCCCCNOOClBrHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7s8;s9;s9;s4;s7s12;d7;s8s13;s5;s6;s1;s2;s3;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:3.9604,.8913,0;4.9119,1.199,0;4.3828,2.8515,0;3.2163,1.5672,0;5.1269,2.1756,0;3.4237,2.5507,0;1.0015,0,0;-.3065,.9518,0;;.1814,-1.7406,0;-.9785,-.2062,0;2.2648,1.2595,0;1.3133,.9518,0;1.5883,-.8097,0;.5008,1.5426,0;6.0797,2.4791,0;2.6835,3.223,0;3.855,.4025,0;5.282,.8628,0;4.4903,3.3398,0;-.7634,.7487,0;-.5571,1.3845,0;.6787,-1.6887,0;.2332,-2.2379,0;-.3159,-1.7924,0;-1.0816,.2831,0;-1.4678,-.3093,0;-.8754,-.6955,0;2.4186,.7837,0;2.1109,1.7352,0;

Duplicates ChEBI194505

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194505.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194505.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194505.sdf

Formula	C₁₂H₁₃BrClNO₂
MW	318.6
InChIKey	QYTLRSSSVHIPGB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.3404
PSA	29.54
MR	73.875
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.81832
PM7_Total_Energy_ev	-2914.18637
PM7_Electronic_Energy_ev	-18721.166
PM7_Dipole_Debye	3.92968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	273.32
PM7_COSMO_Volue_cubic_ang	315.55
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	2.876702378114197
OPENEYE_Name	2-[(2-bromo-4-chloro-phenyl)methyl]-4,4-dimethyl-isoxazolidin-3-one
SMILES	c1cc(cc(c1CN2C(=O)C(CO2)(C)C)Br)Cl
Canonical_SMILES	Clc1ccc(c(c1)Br)CN1OCC(C1=O)(C)C
InChI	1/C12H13BrClNO2/c1-12(2)7-17-15(11(12)16)6-8-3-4-9(14)5-10(8)13/h3-5H,6-7H2,1-2H3
InChI_3D	1S/C12H13BrClNO2/c1-12(2)7-17-15(11(12)16)6-8-3-4-9(14)5-10(8)13/h3-5H,6-7H2,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,12,8,4,5,6,7,9,17,16,13,14,15/E:(1,2)/rA:30nCCCCCCCCCCCCNOOClBrHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7s8;s9;s9;s4;s7s12;d7;s8s13;s5;s6;s1;s2;s3;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:3.9604,.8913,0;4.9119,1.199,0;4.3828,2.8515,0;3.2163,1.5672,0;5.1269,2.1756,0;3.4237,2.5507,0;1.0015,0,0;-.3065,.9518,0;;.1814,-1.7406,0;-.9785,-.2062,0;2.2648,1.2595,0;1.3133,.9518,0;1.5883,-.8097,0;.5008,1.5426,0;6.0797,2.4791,0;2.6835,3.223,0;3.855,.4025,0;5.282,.8628,0;4.4903,3.3398,0;-.7634,.7487,0;-.5571,1.3845,0;.6787,-1.6887,0;.2332,-2.2379,0;-.3159,-1.7924,0;-1.0816,.2831,0;-1.4678,-.3093,0;-.8754,-.6955,0;2.4186,.7837,0;2.1109,1.7352,0;
Duplicates	ChEBI194505
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194505.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194505.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194505.sdf