CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17192 (6209)

Formula C₇H₃Br₂NO

MW 276.91

InChIKey UPMXNNIRAGDFEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 2.78888

PSA 44.02

MR 48.58

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.11718

PM7_Total_Energy_ev -1825.54619

PM7_Electronic_Energy_ev -8240.20813

PM7_Dipole_Debye 2.87763

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.886

PM7_LUMO_Energy_ev -1.312

PM7_COSMO_Area_square_ang 198.87

PM7_COSMO_Volue_cubic_ang 201.51

PM7_Electron_Affinity_ev 1.312

PM7_Ionization_Energy_ev 9.886

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -5.599

PM7_Electronigativity_ev 5.599

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 3.656263237695358

OPENEYE_Name 3,5-dibromo-4-hydroxy-benzonitrile

SMILES C(#N)c1cc(c(c(c1)Br)O)Br

Canonical_SMILES N#Cc1cc(Br)c(c(c1)Br)O

InChI 1/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

InChI_3D 1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

AuxInfo 1/0/N:2,3,1,4,6,7,5,10,11,8,9/E:(1,2)(5,6)(8,9)/rA:14nCCCCCCCNOBrBrHHH/rB:;;s1d2s3;;s2d5;d3s5;t1;s5;s6;s7;s2;s3;s9;/rC:-1.7328,-.0038,0;;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;

Duplicates ChEBI17192

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17192.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17192.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17192.sdf

Formula	C₇H₃Br₂NO
MW	276.91
InChIKey	UPMXNNIRAGDFEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	2.78888
PSA	44.02
MR	48.58
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.11718
PM7_Total_Energy_ev	-1825.54619
PM7_Electronic_Energy_ev	-8240.20813
PM7_Dipole_Debye	2.87763
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.886
PM7_LUMO_Energy_ev	-1.312
PM7_COSMO_Area_square_ang	198.87
PM7_COSMO_Volue_cubic_ang	201.51
PM7_Electron_Affinity_ev	1.312
PM7_Ionization_Energy_ev	9.886
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-5.599
PM7_Electronigativity_ev	5.599
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	3.656263237695358
OPENEYE_Name	3,5-dibromo-4-hydroxy-benzonitrile
SMILES	C(#N)c1cc(c(c(c1)Br)O)Br
Canonical_SMILES	N#Cc1cc(Br)c(c(c1)Br)O
InChI	1/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
InChI_3D	1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
AuxInfo	1/0/N:2,3,1,4,6,7,5,10,11,8,9/E:(1,2)(5,6)(8,9)/rA:14nCCCCCCCNOBrBrHHH/rB:;;s1d2s3;;s2d5;d3s5;t1;s5;s6;s7;s2;s3;s9;/rC:-1.7328,-.0038,0;;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;
Duplicates	ChEBI17192
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17192.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17192.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17192.sdf