CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190393_s0 (2532611)

Formula C₁₆H₁₄BrNO₃

MW 348.2

InChIKey BOVYCDLEIYPWKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 2.22

logP 2.2171

PSA 46.61

MR 83.889

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.2243

PM7_Total_Energy_ev -3445.59043

PM7_Electronic_Energy_ev -24718.35068

PM7_Dipole_Debye 1.2205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 299.24

PM7_COSMO_Volue_cubic_ang 351.68

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 8.755

PM7_Global_Hardness_ev 4.3775

PM7_Global_Softness_ev 0.2284408909194746

PM7_Chemical_Potential_ev -5.2925

PM7_Electronigativity_ev 5.2925

PM7_Back_Donation_Energy_ev -1.094375

PM7_Electrophilicity_ev 3.1993782124500285

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

SMILES c1cc(ccc1CN2C(=O)COC23C=CC(=O)C4C3C4)Br

Canonical_SMILES O=C1CO[C@@]2(N1Cc1ccc(cc1)Br)C=CC(=O)[C@H]1[C@H]2C1

InChI 1/C16H14BrNO3/c17-11-3-1-10(2-4-11)8-18-15(20)9-21-16(18)6-5-14(19)12-7-13(12)16/h1-6,12-13H,7-9H2

InChI_3D 1S/C16H14BrNO3/c17-11-3-1-10(2-4-11)8-18-15(20)9-21-16(18)6-5-14(19)12-7-13(12)16/h1-6,12-13H,7-9H2/t12-,13-,16+/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,8,12,16,11,5,6,13,14,9,10,15,21,17,18,19,20/E:(1,2)(3,4)/rA:35cCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;1.968,-2.0506,0;1.0169,-2.3596,0;2.7111,-2.7197,0;-.809,-3.3378,0;-.5,-4.2888,0;2.2953,-4.676,0;2.5032,-3.6979,0;1.5522,-4.0069,0;.809,-3.3378,0;0,-1,0;0,-2.75,0;3.6622,-2.4107,0;-1.7601,-3.0288,0;.5,-4.2888,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0719,-1.5615,0;.6454,-2.0251,0;-.4477,-4.7861,0;-.9891,-4.3928,0;2.7589,-4.8633,0;2.0303,-5.1001,0;2.9923,-3.8019,0;1.2176,-4.3785,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL5190393_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190393_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190393_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190393_s0.sdf

Formula	C₁₆H₁₄BrNO₃
MW	348.2
InChIKey	BOVYCDLEIYPWKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	2.22
logP	2.2171
PSA	46.61
MR	83.889
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.2243
PM7_Total_Energy_ev	-3445.59043
PM7_Electronic_Energy_ev	-24718.35068
PM7_Dipole_Debye	1.2205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	299.24
PM7_COSMO_Volue_cubic_ang	351.68
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	8.755
PM7_Global_Hardness_ev	4.3775
PM7_Global_Softness_ev	0.2284408909194746
PM7_Chemical_Potential_ev	-5.2925
PM7_Electronigativity_ev	5.2925
PM7_Back_Donation_Energy_ev	-1.094375
PM7_Electrophilicity_ev	3.1993782124500285
OPENEYE_Name	(1~{R},5~{S},6~{R})-3'-[(4-bromophenyl)methyl]spiro[bicyclo[4.1.0]hept-3-ene-5,2'-oxazolidine]-2,4'-dione
SMILES	c1cc(ccc1CN2C(=O)COC23C=CC(=O)C4C3C4)Br
Canonical_SMILES	O=C1CO[C@@]2(N1Cc1ccc(cc1)Br)C=CC(=O)[C@H]1[C@H]2C1
InChI	1/C16H14BrNO3/c17-11-3-1-10(2-4-11)8-18-15(20)9-21-16(18)6-5-14(19)12-7-13(12)16/h1-6,12-13H,7-9H2
InChI_3D	1S/C16H14BrNO3/c17-11-3-1-10(2-4-11)8-18-15(20)9-21-16(18)6-5-14(19)12-7-13(12)16/h1-6,12-13H,7-9H2/t12-,13-,16+/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,8,12,16,11,5,6,13,14,9,10,15,21,17,18,19,20/E:(1,2)(3,4)/rA:35cCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;1.968,-2.0506,0;1.0169,-2.3596,0;2.7111,-2.7197,0;-.809,-3.3378,0;-.5,-4.2888,0;2.2953,-4.676,0;2.5032,-3.6979,0;1.5522,-4.0069,0;.809,-3.3378,0;0,-1,0;0,-2.75,0;3.6622,-2.4107,0;-1.7601,-3.0288,0;.5,-4.2888,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0719,-1.5615,0;.6454,-2.0251,0;-.4477,-4.7861,0;-.9891,-4.3928,0;2.7589,-4.8633,0;2.0303,-5.1001,0;2.9923,-3.8019,0;1.2176,-4.3785,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL5190393_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190393_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190393_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190393_s0.sdf