CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101956_s0 (2104)

Formula C₁₂H₁₃BrN₂O₂

MW 297.15

InChIKey PVEHHMPFRIYOQZ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

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 2.93

logP 1.9047

PSA 50.69

MR 72.1267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.7137

PM7_Total_Energy_ev -2833.55392

PM7_Electronic_Energy_ev -17286.50132

PM7_Dipole_Debye 1.47821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 280.53

PM7_COSMO_Volue_cubic_ang 297.36

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -5.191

PM7_Electronigativity_ev 5.191

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 3.190442931565238

OPENEYE_Name ~{N}-[[(5~{S})-3-(4-bromophenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide

SMILES c1cc(ccc1C2=NOC(C2)CNC(=O)C)Br

Canonical_SMILES CC(=O)NC[C@H]1ON=C(C1)c1ccc(cc1)Br

InChI 1/C12H13BrN2O2/c1-8(16)14-7-11-6-12(15-17-11)9-2-4-10(13)5-3-9/h2-5,11H,6-7H2,1H3,(H,14,16)/f/h14H

InChI_3D 1S/C12H13BrN2O2/c1-8(16)14-7-11-6-12(15-17-11)9-2-4-10(13)5-3-9/h2-5,11H,6-7H2,1H3,(H,14,16)/t11-/m0/s1

AuxInfo 1/1/N:11,1,2,3,4,9,12,8,5,6,10,7,17,14,13,15,16/E:(2,3)(4,5)/F:m/E:m/rA:30cCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s9;s8;s10;d7;s8s12;d8;s10s13;s6;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s12;s12;s14;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;2.768,-2.4376,0;1.0015,0,0;-2.6849,3.33,0;;-.3065,.9518,0;-3.1837,2.4633,0;-1.1837,2.4661,0;1.3133,.9518,0;-1.6849,3.3314,0;-3.1861,4.1953,0;.5008,1.5426,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-3.617,2.7126,0;-2.7503,2.2139,0;-3.433,2.0299,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4355,3.7648,0;

Duplicates CHEMBL101956_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101956_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101956_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101956_s0.sdf

Formula	C₁₂H₁₃BrN₂O₂
MW	297.15
InChIKey	PVEHHMPFRIYOQZ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
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	2.93
logP	1.9047
PSA	50.69
MR	72.1267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.7137
PM7_Total_Energy_ev	-2833.55392
PM7_Electronic_Energy_ev	-17286.50132
PM7_Dipole_Debye	1.47821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	280.53
PM7_COSMO_Volue_cubic_ang	297.36
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-5.191
PM7_Electronigativity_ev	5.191
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	3.190442931565238
OPENEYE_Name	~{N}-[[(5~{S})-3-(4-bromophenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide
SMILES	c1cc(ccc1C2=NOC(C2)CNC(=O)C)Br
Canonical_SMILES	CC(=O)NC[C@H]1ON=C(C1)c1ccc(cc1)Br
InChI	1/C12H13BrN2O2/c1-8(16)14-7-11-6-12(15-17-11)9-2-4-10(13)5-3-9/h2-5,11H,6-7H2,1H3,(H,14,16)/f/h14H
InChI_3D	1S/C12H13BrN2O2/c1-8(16)14-7-11-6-12(15-17-11)9-2-4-10(13)5-3-9/h2-5,11H,6-7H2,1H3,(H,14,16)/t11-/m0/s1
AuxInfo	1/1/N:11,1,2,3,4,9,12,8,5,6,10,7,17,14,13,15,16/E:(2,3)(4,5)/F:m/E:m/rA:30cCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s9;s8;s10;d7;s8s12;d8;s10s13;s6;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s12;s12;s14;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;2.768,-2.4376,0;1.0015,0,0;-2.6849,3.33,0;;-.3065,.9518,0;-3.1837,2.4633,0;-1.1837,2.4661,0;1.3133,.9518,0;-1.6849,3.3314,0;-3.1861,4.1953,0;.5008,1.5426,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-3.617,2.7126,0;-2.7503,2.2139,0;-3.433,2.0299,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4355,3.7648,0;
Duplicates	CHEMBL101956_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101956_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101956_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101956_s0.sdf