CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3751 (1485)

Formula C₁₂H₁₄ClNO₂

MW 239.7

InChIKey KIEDNEWSYUYDSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

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 2.77

logP 2.5779

PSA 29.54

MR 66.175

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.94251

PM7_Total_Energy_ev -2705.35452

PM7_Electronic_Energy_ev -17258.64599

PM7_Dipole_Debye 4.4109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 251.05

PM7_COSMO_Volue_cubic_ang 285.47

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 2.5328172283556074

OPENEYE_Name 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-isoxazolidin-3-one

SMILES c1ccc(c(c1)CN2C(=O)C(CO2)(C)C)Cl

Canonical_SMILES O=C1N(OCC1(C)C)Cc1ccccc1Cl

InChI 1/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3

InChI_3D 1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,12,8,5,6,7,9,16,13,14,15/E:(1,2)/rA:30nCCCCCCCCCCCCNOOClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s9;s9;s5;s7s12;d7;s8s13;s6;s1;s2;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:4.3752,2.8585,0;5.1214,2.1926,0;3.4237,2.5507,0;4.9139,1.2091,0;3.2163,1.5672,0;3.9603,.8914,0;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;3.7539,-.0871,0;4.4784,3.3477,0;5.5965,2.3486,0;3.0521,2.8853,0;5.287,.8762,0;-.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 ChEBI3751

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3751.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3751.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3751.sdf

Formula	C₁₂H₁₄ClNO₂
MW	239.7
InChIKey	KIEDNEWSYUYDSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
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	2.77
logP	2.5779
PSA	29.54
MR	66.175
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.94251
PM7_Total_Energy_ev	-2705.35452
PM7_Electronic_Energy_ev	-17258.64599
PM7_Dipole_Debye	4.4109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	251.05
PM7_COSMO_Volue_cubic_ang	285.47
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	2.5328172283556074
OPENEYE_Name	2-[(2-chlorophenyl)methyl]-4,4-dimethyl-isoxazolidin-3-one
SMILES	c1ccc(c(c1)CN2C(=O)C(CO2)(C)C)Cl
Canonical_SMILES	O=C1N(OCC1(C)C)Cc1ccccc1Cl
InChI	1/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
InChI_3D	1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,12,8,5,6,7,9,16,13,14,15/E:(1,2)/rA:30nCCCCCCCCCCCCNOOClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s9;s9;s5;s7s12;d7;s8s13;s6;s1;s2;s3;s4;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:4.3752,2.8585,0;5.1214,2.1926,0;3.4237,2.5507,0;4.9139,1.2091,0;3.2163,1.5672,0;3.9603,.8914,0;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;3.7539,-.0871,0;4.4784,3.3477,0;5.5965,2.3486,0;3.0521,2.8853,0;5.287,.8762,0;-.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	ChEBI3751
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3751.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3751.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3751.sdf