CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34466 (10976)

Formula C₁₀H₇BrO

MW 223.07

InChIKey YLDFTMJPQJXGSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.3079

PSA 20.23

MR 53.671

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.24304

PM7_Total_Energy_ev -1840.09399

PM7_Electronic_Energy_ev -9410.68659

PM7_Dipole_Debye 1.80561

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 199.67

PM7_COSMO_Volue_cubic_ang 205.82

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 3.259783277223877

OPENEYE_Name 6-bromonaphthalen-2-ol

SMILES c1cc(cc2c1cc(cc2)Br)O

Canonical_SMILES Oc1ccc2c(c1)ccc(c2)Br

InChI 1/C10H7BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H

InChI_3D 1S/C10H7BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H

AuxInfo 1/0/N:2,1,4,3,6,5,8,7,10,9,12,11/rA:19nCCCCCCCCCCOBrHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;s9;s10;s1;s2;s3;s4;s5;s6;s11;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.8646,-1.0012,0;

Duplicates ChEBI34466

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34466.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34466.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34466.sdf

Formula	C₁₀H₇BrO
MW	223.07
InChIKey	YLDFTMJPQJXGSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.3079
PSA	20.23
MR	53.671
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.24304
PM7_Total_Energy_ev	-1840.09399
PM7_Electronic_Energy_ev	-9410.68659
PM7_Dipole_Debye	1.80561
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	199.67
PM7_COSMO_Volue_cubic_ang	205.82
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	3.259783277223877
OPENEYE_Name	6-bromonaphthalen-2-ol
SMILES	c1cc(cc2c1cc(cc2)Br)O
Canonical_SMILES	Oc1ccc2c(c1)ccc(c2)Br
InChI	1/C10H7BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H
InChI_3D	1S/C10H7BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H
AuxInfo	1/0/N:2,1,4,3,6,5,8,7,10,9,12,11/rA:19nCCCCCCCCCCOBrHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;s9;s10;s1;s2;s3;s4;s5;s6;s11;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.8646,-1.0012,0;
Duplicates	ChEBI34466
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34466.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34466.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34466.sdf