CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190580_s0 (104521)

Formula C₁₇H₁₅ClN₂O₂

MW 314.77

InChIKey IXGHFFIUANXKNX-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

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 4.31

logP 2.9759

PSA 50.69

MR 89.1167

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.55035

PM7_Total_Energy_ev -3518.42933

PM7_Electronic_Energy_ev -24230.71049

PM7_Dipole_Debye 6.11274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 331.2

PM7_COSMO_Volue_cubic_ang 366.19

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 3.232906954338433

OPENEYE_Name (5~{R})-~{N}-benzyl-3-(4-chlorophenyl)-4,5-dihydroisoxazole-5-carboxamide

SMILES c1ccc(cc1)CNC(=O)C2CC(=NO2)c3ccc(cc3)Cl

Canonical_SMILES O=C([C@@H]1ON=C(C1)c1ccc(cc1)Cl)NCc1ccccc1

InChI 1/C17H15ClN2O2/c18-14-8-6-13(7-9-14)15-10-16(22-20-15)17(21)19-11-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,19,21)/f/h19H

InChI_3D 1S/C17H15ClN2O2/c18-14-8-6-13(7-9-14)15-10-16(22-20-15)17(21)19-11-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,19,21)/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,15,17,11,10,12,13,16,14,22,19,18,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s13;s14s15;s11;d13;s14s17;d14;s16s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s17;s19;/rC:-2.3191,6.1541,0;-2.8204,5.2888,0;-1.3191,6.1584,0;2.5827,-.7035,0;1.1778,-1.7216,0;-2.3166,4.419,0;-.8152,5.2886,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;-1.3114,4.4145,0;2.768,-2.4376,0;1.0015,0,0;-.8077,1.8171,0;;-.3065,.9518,0;-.8102,3.5492,0;1.3133,.9518,0;-.309,2.6838,0;-1.8077,1.8157,0;.5008,1.5426,0;3.3548,-3.2473,0;-2.5697,6.5868,0;-3.3204,5.2888,0;-1.0703,6.5922,0;2.7859,-.2467,0;.6804,-1.7726,0;-2.5672,3.9863,0;-.3153,5.2908,0;3.6697,-1.4643,0;1.5624,-2.9915,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-1.2429,3.2985,0;-.3775,3.7998,0;.191,2.6846,0;

Duplicates ChEBI190580_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190580_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190580_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190580_s0.sdf

Formula	C₁₇H₁₅ClN₂O₂
MW	314.77
InChIKey	IXGHFFIUANXKNX-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
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	4.31
logP	2.9759
PSA	50.69
MR	89.1167
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.55035
PM7_Total_Energy_ev	-3518.42933
PM7_Electronic_Energy_ev	-24230.71049
PM7_Dipole_Debye	6.11274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	331.2
PM7_COSMO_Volue_cubic_ang	366.19
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	3.232906954338433
OPENEYE_Name	(5~{R})-~{N}-benzyl-3-(4-chlorophenyl)-4,5-dihydroisoxazole-5-carboxamide
SMILES	c1ccc(cc1)CNC(=O)C2CC(=NO2)c3ccc(cc3)Cl
Canonical_SMILES	O=C([C@@H]1ON=C(C1)c1ccc(cc1)Cl)NCc1ccccc1
InChI	1/C17H15ClN2O2/c18-14-8-6-13(7-9-14)15-10-16(22-20-15)17(21)19-11-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,19,21)/f/h19H
InChI_3D	1S/C17H15ClN2O2/c18-14-8-6-13(7-9-14)15-10-16(22-20-15)17(21)19-11-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,19,21)/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,15,17,11,10,12,13,16,14,22,19,18,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s13;s14s15;s11;d13;s14s17;d14;s16s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s17;s19;/rC:-2.3191,6.1541,0;-2.8204,5.2888,0;-1.3191,6.1584,0;2.5827,-.7035,0;1.1778,-1.7216,0;-2.3166,4.419,0;-.8152,5.2886,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;-1.3114,4.4145,0;2.768,-2.4376,0;1.0015,0,0;-.8077,1.8171,0;;-.3065,.9518,0;-.8102,3.5492,0;1.3133,.9518,0;-.309,2.6838,0;-1.8077,1.8157,0;.5008,1.5426,0;3.3548,-3.2473,0;-2.5697,6.5868,0;-3.3204,5.2888,0;-1.0703,6.5922,0;2.7859,-.2467,0;.6804,-1.7726,0;-2.5672,3.9863,0;-.3153,5.2908,0;3.6697,-1.4643,0;1.5624,-2.9915,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-1.2429,3.2985,0;-.3775,3.7998,0;.191,2.6846,0;
Duplicates	ChEBI190580_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190580_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190580_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190580_s0.sdf