CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190802 (2533063)

Formula C₁₅H₁₂BrNO₃

MW 334.17

InChIKey JJMLCADIGUPWCM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 2.57

logP 2.1372

PSA 46.61

MR 80.722

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.4024

PM7_Total_Energy_ev -3297.35389

PM7_Electronic_Energy_ev -22732.92167

PM7_Dipole_Debye 1.91556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.674

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 279.75

PM7_COSMO_Volue_cubic_ang 331.71

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 9.674

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -5.5575

PM7_Electronigativity_ev 5.5575

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 3.7514643811490345

OPENEYE_Name 4-[(4-bromophenyl)methyl]-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione

SMILES c1cc(ccc1CN2C(=O)COC23C=CC(=O)C=C3)Br

Canonical_SMILES O=C1CO[C@@]2(N1Cc1ccc(cc1)Br)C=CC(=O)C=C2

InChI 1/C15H12BrNO3/c16-12-3-1-11(2-4-12)9-17-14(19)10-20-15(17)7-5-13(18)6-8-15/h1-8H,9-10H2

InChI_3D 1S/C15H12BrNO3/c16-12-3-1-11(2-4-12)9-17-14(19)10-20-15(17)7-5-13(18)6-8-15/h1-8H,9-10H2

AuxInfo 1/0/N:1,2,3,4,7,8,9,10,15,13,5,6,11,12,14,20,16,17,18,19/E:(1,2)(3,4)(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;;s12;s9s10;s5;s12s14s15;d11;d12;s13s14;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s15;s15;/rC:2.4556,-4.1757,0;.8028,-3.6479,0;2.1498,-5.1333,0;.497,-4.6055,0;1.7805,-3.4379,0;1.169,-5.353,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;2.0847,-2.4853,0;2.617,-.8182,0;-1,-.0014,0;4.3869,-1.0853,0;2.6088,.8144,0;.8648,-6.3056,0;2.9439,-4.0685,0;.4669,-3.2776,0;2.4873,-5.5021,0;.0082,-4.7105,0;.2583,-1.3026,0;.2577,1.3079,0;1.7655,-1.3025,0;1.7671,1.3071,0;3.6715,.997,0;4.0675,.4576,0;1.6084,-2.3332,0;2.561,-2.6374,0;

Duplicates CHEMBL5190802

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190802.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190802.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190802.sdf

Formula	C₁₅H₁₂BrNO₃
MW	334.17
InChIKey	JJMLCADIGUPWCM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	2.57
logP	2.1372
PSA	46.61
MR	80.722
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.4024
PM7_Total_Energy_ev	-3297.35389
PM7_Electronic_Energy_ev	-22732.92167
PM7_Dipole_Debye	1.91556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.674
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	279.75
PM7_COSMO_Volue_cubic_ang	331.71
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	9.674
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-5.5575
PM7_Electronigativity_ev	5.5575
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	3.7514643811490345
OPENEYE_Name	4-[(4-bromophenyl)methyl]-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione
SMILES	c1cc(ccc1CN2C(=O)COC23C=CC(=O)C=C3)Br
Canonical_SMILES	O=C1CO[C@@]2(N1Cc1ccc(cc1)Br)C=CC(=O)C=C2
InChI	1/C15H12BrNO3/c16-12-3-1-11(2-4-12)9-17-14(19)10-20-15(17)7-5-13(18)6-8-15/h1-8H,9-10H2
InChI_3D	1S/C15H12BrNO3/c16-12-3-1-11(2-4-12)9-17-14(19)10-20-15(17)7-5-13(18)6-8-15/h1-8H,9-10H2
AuxInfo	1/0/N:1,2,3,4,7,8,9,10,15,13,5,6,11,12,14,20,16,17,18,19/E:(1,2)(3,4)(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;;s12;s9s10;s5;s12s14s15;d11;d12;s13s14;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s15;s15;/rC:2.4556,-4.1757,0;.8028,-3.6479,0;2.1498,-5.1333,0;.497,-4.6055,0;1.7805,-3.4379,0;1.169,-5.353,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;2.0847,-2.4853,0;2.617,-.8182,0;-1,-.0014,0;4.3869,-1.0853,0;2.6088,.8144,0;.8648,-6.3056,0;2.9439,-4.0685,0;.4669,-3.2776,0;2.4873,-5.5021,0;.0082,-4.7105,0;.2583,-1.3026,0;.2577,1.3079,0;1.7655,-1.3025,0;1.7671,1.3071,0;3.6715,.997,0;4.0675,.4576,0;1.6084,-2.3332,0;2.561,-2.6374,0;
Duplicates	CHEMBL5190802
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190802.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190802.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190802.sdf