CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177621 (93885)

Formula C₈H₉BrO₄

MW 249.06

InChIKey ZFQIFTVNBILHJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 0.4155

PSA 80.92

MR 48.7212

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.64603

PM7_Total_Energy_ev -2507.31224

PM7_Electronic_Energy_ev -12936.76211

PM7_Dipole_Debye 4.51939

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 216.98

PM7_COSMO_Volue_cubic_ang 226.39

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 8.893

PM7_Global_Hardness_ev 4.4465

PM7_Global_Softness_ev 0.2248959856066569

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -1.111625

PM7_Electrophilicity_ev 2.7114596030585854

OPENEYE_Name [4-bromo-3-(dihydroxymethyl)phenyl]methanediol

SMILES c1cc(c(cc1C(O)O)C(O)O)Br

Canonical_SMILES OC(c1ccc(c(c1)C(O)O)Br)O

InChI 1/C8H9BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,7-8,10-13H

InChI_3D 1S/C8H9BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,7-8,10-13H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12/E:(10,11)(12,13)/rA:22nCCCCCCCCOOOOBrHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s7;s7;s8;s8;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;1,-1,0;-1,-1,0;1.2376,2.8676,0;2.2324,1.1326,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;0,-1.5,0;2.1687,2.2489,0;1.25,-1.433,0;-1.25,-1.433,0;1.4888,3.2999,0;2.7324,1.1312,0;

Duplicates ChEBI177621

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177621.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177621.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177621.sdf

Formula	C₈H₉BrO₄
MW	249.06
InChIKey	ZFQIFTVNBILHJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	0.4155
PSA	80.92
MR	48.7212
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.64603
PM7_Total_Energy_ev	-2507.31224
PM7_Electronic_Energy_ev	-12936.76211
PM7_Dipole_Debye	4.51939
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	216.98
PM7_COSMO_Volue_cubic_ang	226.39
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	8.893
PM7_Global_Hardness_ev	4.4465
PM7_Global_Softness_ev	0.2248959856066569
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-1.111625
PM7_Electrophilicity_ev	2.7114596030585854
OPENEYE_Name	[4-bromo-3-(dihydroxymethyl)phenyl]methanediol
SMILES	c1cc(c(cc1C(O)O)C(O)O)Br
Canonical_SMILES	OC(c1ccc(c(c1)C(O)O)Br)O
InChI	1/C8H9BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,7-8,10-13H
InChI_3D	1S/C8H9BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,7-8,10-13H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12/E:(10,11)(12,13)/rA:22nCCCCCCCCOOOOBrHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s7;s7;s8;s8;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;1,-1,0;-1,-1,0;1.2376,2.8676,0;2.2324,1.1326,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;0,-1.5,0;2.1687,2.2489,0;1.25,-1.433,0;-1.25,-1.433,0;1.4888,3.2999,0;2.7324,1.1312,0;
Duplicates	ChEBI177621
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177621.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177621.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177621.sdf