CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110066_t0 (10855)

Formula C₈H₇BrN₂O₄

MW 275.06

InChIKey XUOLANNUTPJCQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.4578

PSA 91.48

MR 57.9495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.74054

PM7_Total_Energy_ev -2848.23924

PM7_Electronic_Energy_ev -15031.2149

PM7_Dipole_Debye 2.94702

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev -1.852

PM7_COSMO_Area_square_ang 238.69

PM7_COSMO_Volue_cubic_ang 241.82

PM7_Electron_Affinity_ev 1.852

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -5.7595

PM7_Electronigativity_ev 5.7595

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 4.244637268074216

OPENEYE_Name 4-bromo-2-[(~{E})-methoxyiminomethyl]-6-nitro-phenol

SMILES c1c(c(c(cc1Br)[N+](=O)[O-])O)C=NOC

Canonical_SMILES CO/N=C/c1cc(Br)cc(c1O)[N](=O)O

InChI 1/C8H7BrN2O4/c1-15-10-4-5-2-6(9)3-7(8(5)12)11(13)14/h2-4,12H,1H3

InChI_3D 1S/C8H8BrN2O4/c1-15-10-4-5-2-6(9)3-7(8(5)12)11(13)14/h2-4,12H,1H3,(H,13,14)/b10-4+

AuxInfo 1/0/N:8,1,2,7,3,6,4,5,15,9,10,13,11,12,14/E:(13,14)/CRV:11.5/rA:22nCCCCCCCCNN+O-OOOBrHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;;w7;s4;s10;d10;s5;s8s9;s6;s1;s2;s7;s8;s8;s8;s13;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-1.7328,-.0038,0;-2.5952,-2.505,0;-1.7313,-1.0038,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;0,-1,0;-2.5966,-1.505,0;0,3.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,.2456,0;-2.0952,-2.5043,0;-3.0952,-2.5057,0;-2.5945,-3.005,0;.433,-1.25,0;

Duplicates CHEMBL110066_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110066_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110066_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110066_t0.sdf

Formula	C₈H₇BrN₂O₄
MW	275.06
InChIKey	XUOLANNUTPJCQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.4578
PSA	91.48
MR	57.9495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.74054
PM7_Total_Energy_ev	-2848.23924
PM7_Electronic_Energy_ev	-15031.2149
PM7_Dipole_Debye	2.94702
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	-1.852
PM7_COSMO_Area_square_ang	238.69
PM7_COSMO_Volue_cubic_ang	241.82
PM7_Electron_Affinity_ev	1.852
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-5.7595
PM7_Electronigativity_ev	5.7595
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	4.244637268074216
OPENEYE_Name	4-bromo-2-[(~{E})-methoxyiminomethyl]-6-nitro-phenol
SMILES	c1c(c(c(cc1Br)[N+](=O)[O-])O)C=NOC
Canonical_SMILES	CO/N=C/c1cc(Br)cc(c1O)[N](=O)O
InChI	1/C8H7BrN2O4/c1-15-10-4-5-2-6(9)3-7(8(5)12)11(13)14/h2-4,12H,1H3
InChI_3D	1S/C8H8BrN2O4/c1-15-10-4-5-2-6(9)3-7(8(5)12)11(13)14/h2-4,12H,1H3,(H,13,14)/b10-4+
AuxInfo	1/0/N:8,1,2,7,3,6,4,5,15,9,10,13,11,12,14/E:(13,14)/CRV:11.5/rA:22nCCCCCCCCNN+O-OOOBrHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;;w7;s4;s10;d10;s5;s8s9;s6;s1;s2;s7;s8;s8;s8;s13;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-1.7328,-.0038,0;-2.5952,-2.505,0;-1.7313,-1.0038,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;0,-1,0;-2.5966,-1.505,0;0,3.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,.2456,0;-2.0952,-2.5043,0;-3.0952,-2.5057,0;-2.5945,-3.005,0;.433,-1.25,0;
Duplicates	CHEMBL110066_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110066_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110066_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110066_t0.sdf