CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34586_s0 (11088)

Formula C₆H₇BrO₂

MW 191.02

InChIKey KLPGXZKAVBGFGF-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 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 0.5568

PSA 40.46

MR 38.0876

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.75227

PM7_Total_Energy_ev -1643.57143

PM7_Electronic_Energy_ev -7406.73931

PM7_Dipole_Debye 2.10344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 163.69

PM7_COSMO_Volue_cubic_ang 164.59

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 8.79

PM7_Global_Hardness_ev 4.395

PM7_Global_Softness_ev 0.22753128555176336

PM7_Chemical_Potential_ev -5.191

PM7_Electronigativity_ev 5.191

PM7_Back_Donation_Energy_ev -1.09875

PM7_Electrophilicity_ev 3.065583731513083

OPENEYE_Name (1~{R},2~{R})-3-bromocyclohexa-3,5-diene-1,2-diol

SMILES C1=CC(C(C(=C1)Br)O)O

Canonical_SMILES O[C@@H]1[C@H](O)C=CC=C1Br

InChI 1/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H

InChI_3D 1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,9,7,8/rA:16cCCCCCCOOBrHHHHHHH/rB:s1;d1;d2;s3;s4s5;s5;s6;s4;s1;s2;s3;s5;s6;s7;s8;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;3.4587,.3022,0;2.0807,1.9435,0;.8675,2.5129,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;3.7797,-.0811,0;2.5735,2.0284,0;

Duplicates ChEBI34586_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34586_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34586_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34586_s0.sdf

Formula	C₆H₇BrO₂
MW	191.02
InChIKey	KLPGXZKAVBGFGF-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	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	0.5568
PSA	40.46
MR	38.0876
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.75227
PM7_Total_Energy_ev	-1643.57143
PM7_Electronic_Energy_ev	-7406.73931
PM7_Dipole_Debye	2.10344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	163.69
PM7_COSMO_Volue_cubic_ang	164.59
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	8.79
PM7_Global_Hardness_ev	4.395
PM7_Global_Softness_ev	0.22753128555176336
PM7_Chemical_Potential_ev	-5.191
PM7_Electronigativity_ev	5.191
PM7_Back_Donation_Energy_ev	-1.09875
PM7_Electrophilicity_ev	3.065583731513083
OPENEYE_Name	(1~{R},2~{R})-3-bromocyclohexa-3,5-diene-1,2-diol
SMILES	C1=CC(C(C(=C1)Br)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)C=CC=C1Br
InChI	1/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H
InChI_3D	1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,9,7,8/rA:16cCCCCCCOOBrHHHHHHH/rB:s1;d1;d2;s3;s4s5;s5;s6;s4;s1;s2;s3;s5;s6;s7;s8;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;3.4587,.3022,0;2.0807,1.9435,0;.8675,2.5129,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;3.7797,-.0811,0;2.5735,2.0284,0;
Duplicates	ChEBI34586_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34586_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34586_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34586_s0.sdf