CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02822 (3094)

Formula C₇H₇BrO

MW 187.04

InChIKey VEDDBHYQWFOITD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 1.9414

PSA 20.23

MR 40.2698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.58906

PM7_Total_Energy_ev -1471.62232

PM7_Electronic_Energy_ev -6537.01955

PM7_Dipole_Debye 3.28699

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -0.35

PM7_COSMO_Area_square_ang 173.9

PM7_COSMO_Volue_cubic_ang 170.58

PM7_Electron_Affinity_ev 0.35

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 9.158

PM7_Global_Hardness_ev 4.579

PM7_Global_Softness_ev 0.21838829438742083

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -1.14475

PM7_Electrophilicity_ev 2.6528762830312296

OPENEYE_Name (4-bromophenyl)methanol

SMILES c1cc(ccc1CO)Br

Canonical_SMILES OCc1ccc(cc1)Br

InChI 1/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2

InChI_3D 1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,9,8/E:(1,2)(3,4)/rA:16nCCCCCCCOBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s6;s1;s2;s3;s4;s7;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates DB02822

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02822.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02822.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02822.sdf

Formula	C₇H₇BrO
MW	187.04
InChIKey	VEDDBHYQWFOITD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	1.9414
PSA	20.23
MR	40.2698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.58906
PM7_Total_Energy_ev	-1471.62232
PM7_Electronic_Energy_ev	-6537.01955
PM7_Dipole_Debye	3.28699
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-0.35
PM7_COSMO_Area_square_ang	173.9
PM7_COSMO_Volue_cubic_ang	170.58
PM7_Electron_Affinity_ev	0.35
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	9.158
PM7_Global_Hardness_ev	4.579
PM7_Global_Softness_ev	0.21838829438742083
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-1.14475
PM7_Electrophilicity_ev	2.6528762830312296
OPENEYE_Name	(4-bromophenyl)methanol
SMILES	c1cc(ccc1CO)Br
Canonical_SMILES	OCc1ccc(cc1)Br
InChI	1/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChI_3D	1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,9,8/E:(1,2)(3,4)/rA:16nCCCCCCCOBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s6;s1;s2;s3;s4;s7;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	DB02822
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02822.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02822.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02822.sdf