CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47257 (13771)

Formula C₇H₇BrO

MW 187.04

InChIKey QJPJQTDYNZXKQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.4577

PSA 9.23

MR 40.634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.33006

PM7_Total_Energy_ev -1471.43787

PM7_Electronic_Energy_ev -6597.25073

PM7_Dipole_Debye 2.90608

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 173.54

PM7_COSMO_Volue_cubic_ang 169.94

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.822

PM7_Global_Hardness_ev 4.411

PM7_Global_Softness_ev 0.22670596236681026

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.10275

PM7_Electrophilicity_ev 2.439392541373838

OPENEYE_Name 1-bromo-4-methoxy-benzene

SMILES c1cc(ccc1OC)Br

Canonical_SMILES COc1ccc(cc1)Br

InChI 1/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3

InChI_3D 1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3

AuxInfo 1/0/N:7,3,4,1,2,6,5,9,8/E:(2,3)(4,5)/rA:16nCCCCCCCOBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s6;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;

Duplicates ChEBI47257

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47257.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47257.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47257.sdf

Formula	C₇H₇BrO
MW	187.04
InChIKey	QJPJQTDYNZXKQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.4577
PSA	9.23
MR	40.634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.33006
PM7_Total_Energy_ev	-1471.43787
PM7_Electronic_Energy_ev	-6597.25073
PM7_Dipole_Debye	2.90608
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	173.54
PM7_COSMO_Volue_cubic_ang	169.94
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.822
PM7_Global_Hardness_ev	4.411
PM7_Global_Softness_ev	0.22670596236681026
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.10275
PM7_Electrophilicity_ev	2.439392541373838
OPENEYE_Name	1-bromo-4-methoxy-benzene
SMILES	c1cc(ccc1OC)Br
Canonical_SMILES	COc1ccc(cc1)Br
InChI	1/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
InChI_3D	1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
AuxInfo	1/0/N:7,3,4,1,2,6,5,9,8/E:(2,3)(4,5)/rA:16nCCCCCCCOBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s6;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;
Duplicates	ChEBI47257
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47257.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47257.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47257.sdf