CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34588_s0 (11090)

Formula C₆H₇BrO₂

MW 191.02

InChIKey MWJZOLXUCNEWFL-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 -52.48484

PM7_Total_Energy_ev -1643.56203

PM7_Electronic_Energy_ev -7357.52432

PM7_Dipole_Debye 3.48501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.617

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 165.41

PM7_COSMO_Volue_cubic_ang 164.65

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 9.617

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -5.188

PM7_Electronigativity_ev 5.188

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 3.0385351095055317

OPENEYE_Name (1~{R},2~{S})-4-bromocyclohexa-3,5-diene-1,2-diol

SMILES C1=CC(C(C=C1Br)O)O

Canonical_SMILES BrC1=C[C@@H]([C@@H](C=C1)O)O

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

InChI_3D 1S/C6H7BrO2/c7-4-1-2-5(8)6(9)3-4/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:d1;;s1d3;s2;s3s5;s5;s6;s4;s1;s2;s3;s5;s6;s7;s8;/rC:;.8675,-.4975,0;.8675,1.5129,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;3.4587,.3022,0;2.0807,1.9435,0;-.8675,1.5026,0;-.4326,-.2506,0;.8675,-.9975,0;.8675,2.0129,0;1.9051,-.4702,0;2.2272,.9174,0;3.7797,-.0811,0;2.5735,2.0284,0;

Duplicates ChEBI34588_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34588_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34588_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34588_s0.sdf

Formula	C₆H₇BrO₂
MW	191.02
InChIKey	MWJZOLXUCNEWFL-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	-52.48484
PM7_Total_Energy_ev	-1643.56203
PM7_Electronic_Energy_ev	-7357.52432
PM7_Dipole_Debye	3.48501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.617
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	165.41
PM7_COSMO_Volue_cubic_ang	164.65
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	9.617
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-5.188
PM7_Electronigativity_ev	5.188
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	3.0385351095055317
OPENEYE_Name	(1~{R},2~{S})-4-bromocyclohexa-3,5-diene-1,2-diol
SMILES	C1=CC(C(C=C1Br)O)O
Canonical_SMILES	BrC1=C[C@@H]([C@@H](C=C1)O)O
InChI	1/C6H7BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,5-6,8-9H
InChI_3D	1S/C6H7BrO2/c7-4-1-2-5(8)6(9)3-4/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:d1;;s1d3;s2;s3s5;s5;s6;s4;s1;s2;s3;s5;s6;s7;s8;/rC:;.8675,-.4975,0;.8675,1.5129,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;3.4587,.3022,0;2.0807,1.9435,0;-.8675,1.5026,0;-.4326,-.2506,0;.8675,-.9975,0;.8675,2.0129,0;1.9051,-.4702,0;2.2272,.9174,0;3.7797,-.0811,0;2.5735,2.0284,0;
Duplicates	ChEBI34588_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34588_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34588_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34588_s0.sdf