CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199477_s0 (2542448)

Formula C₁₆H₁₄ClNO₃

MW 303.74

InChIKey JEUTZHVZFKFNMF-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.108

PSA 46.61

MR 81.199

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.38113

PM7_Total_Energy_ev -3490.2217

PM7_Electronic_Energy_ev -25547.40409

PM7_Dipole_Debye 1.60583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 279.85

PM7_COSMO_Volue_cubic_ang 344.63

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 3.1035816477959766

OPENEYE_Name (1~{R},5~{S},6~{R})-3'-[(2-chlorophenyl)methyl]spiro[bicyclo[4.1.0]hept-3-ene-5,2'-oxazolidine]-2,4'-dione

SMILES c1ccc(c(c1)CN2C(=O)COC23C=CC(=O)C4C3C4)Cl

Canonical_SMILES O=C1C=C[C@@]2([C@H]3[C@H]1C3)OCC(=O)N2Cc1ccccc1Cl

InChI 1/C16H14ClNO3/c17-13-4-2-1-3-10(13)8-18-15(20)9-21-16(18)6-5-14(19)11-7-12(11)16/h1-6,11-12H,7-9H2

InChI_3D 1S/C16H14ClNO3/c17-13-4-2-1-3-10(13)8-18-15(20)9-21-16(18)6-5-14(19)11-7-12(11)16/h1-6,11-12H,7-9H2/t11-,12-,16+/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,8,12,16,11,5,13,14,6,9,10,15,21,17,18,19,20/rA:35cCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s10;;s9s12;s12s13;s8s14;s5;s10s15s16;d9;d10;s11s15;s6;s1;s2;s3;s4;s7;s8;s11;s11;s12;s12;s13;s14;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.6254,.8155,0;3.4203,1.7943,0;4.5755,.5037,0;3.3606,3.8649,0;4.3393,4.0699,0;6.0657,1.8376,0;5.3206,1.1707,0;5.1156,2.1494,0;4.1655,2.4612,0;1.735,2.0001,0;3.2531,2.8707,0;4.7805,-.475,0;2.6194,4.5362,0;4.8368,3.2024,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2528,.4821,0;2.9453,1.9502,0;4.7967,4.2719,0;4.1862,4.5459,0;6.4588,1.5286,0;6.3018,2.2784,0;5.6541,.7981,0;5.2715,2.6245,0;1.9837,1.5664,0;1.4863,2.4339,0;

Duplicates CHEMBL5199477_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199477_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199477_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199477_s0.sdf

Formula	C₁₆H₁₄ClNO₃
MW	303.74
InChIKey	JEUTZHVZFKFNMF-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.108
PSA	46.61
MR	81.199
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.38113
PM7_Total_Energy_ev	-3490.2217
PM7_Electronic_Energy_ev	-25547.40409
PM7_Dipole_Debye	1.60583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	279.85
PM7_COSMO_Volue_cubic_ang	344.63
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	3.1035816477959766
OPENEYE_Name	(1~{R},5~{S},6~{R})-3'-[(2-chlorophenyl)methyl]spiro[bicyclo[4.1.0]hept-3-ene-5,2'-oxazolidine]-2,4'-dione
SMILES	c1ccc(c(c1)CN2C(=O)COC23C=CC(=O)C4C3C4)Cl
Canonical_SMILES	O=C1C=C[C@@]2([C@H]3[C@H]1C3)OCC(=O)N2Cc1ccccc1Cl
InChI	1/C16H14ClNO3/c17-13-4-2-1-3-10(13)8-18-15(20)9-21-16(18)6-5-14(19)11-7-12(11)16/h1-6,11-12H,7-9H2
InChI_3D	1S/C16H14ClNO3/c17-13-4-2-1-3-10(13)8-18-15(20)9-21-16(18)6-5-14(19)11-7-12(11)16/h1-6,11-12H,7-9H2/t11-,12-,16+/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,8,12,16,11,5,13,14,6,9,10,15,21,17,18,19,20/rA:35cCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s10;;s9s12;s12s13;s8s14;s5;s10s15s16;d9;d10;s11s15;s6;s1;s2;s3;s4;s7;s8;s11;s11;s12;s12;s13;s14;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.6254,.8155,0;3.4203,1.7943,0;4.5755,.5037,0;3.3606,3.8649,0;4.3393,4.0699,0;6.0657,1.8376,0;5.3206,1.1707,0;5.1156,2.1494,0;4.1655,2.4612,0;1.735,2.0001,0;3.2531,2.8707,0;4.7805,-.475,0;2.6194,4.5362,0;4.8368,3.2024,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2528,.4821,0;2.9453,1.9502,0;4.7967,4.2719,0;4.1862,4.5459,0;6.4588,1.5286,0;6.3018,2.2784,0;5.6541,.7981,0;5.2715,2.6245,0;1.9837,1.5664,0;1.4863,2.4339,0;
Duplicates	CHEMBL5199477_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199477_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199477_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199477_s0.sdf