CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14199_s0 (11857)

Formula C₆H₆Br₂N₂

MW 265.93

InChIKey DHVLDKHFGIVEIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.34236

PSA 47.58

MR 46.232

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.35112

PM7_Total_Energy_ev -1634.23513

PM7_Electronic_Energy_ev -7538.84995

PM7_Dipole_Debye 3.73825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.914

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 201.33

PM7_COSMO_Volue_cubic_ang 212.98

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 10.914

PM7_Energy_Gap_ev 9.529

PM7_Global_Hardness_ev 4.7645

PM7_Global_Softness_ev 0.209885612341274

PM7_Chemical_Potential_ev -6.1495

PM7_Electronigativity_ev 6.1495

PM7_Back_Donation_Energy_ev -1.191125

PM7_Electrophilicity_ev 3.9685539143666704

OPENEYE_Name (2~{S})-2-bromo-2-(bromomethyl)pentanedinitrile

SMILES C(#N)CCC(C#N)(CBr)Br

Canonical_SMILES N#CCC[C@](C#N)(CBr)Br

InChI 1/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2

InChI_3D 1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2/t6-/m1/s1

AuxInfo 1/0/N:3,4,1,5,2,6,9,10,7,8/rA:16cCCCCCCNNBrBrHHHHHH/rB:;s1;s3;;s2s4s5;t1;t2;s5;s6;s3;s3;s4;s4;s5;s5;/rC:;3,1,0;1,0,0;2,0,0;4,0,0;3,0,0;-1,0,0;3,2,0;5,0,0;3,-1,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;4,.5,0;4,-.5,0;

Duplicates DB14199_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14199_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14199_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14199_s0.sdf

Formula	C₆H₆Br₂N₂
MW	265.93
InChIKey	DHVLDKHFGIVEIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.34236
PSA	47.58
MR	46.232
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.35112
PM7_Total_Energy_ev	-1634.23513
PM7_Electronic_Energy_ev	-7538.84995
PM7_Dipole_Debye	3.73825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.914
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	201.33
PM7_COSMO_Volue_cubic_ang	212.98
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	10.914
PM7_Energy_Gap_ev	9.529
PM7_Global_Hardness_ev	4.7645
PM7_Global_Softness_ev	0.209885612341274
PM7_Chemical_Potential_ev	-6.1495
PM7_Electronigativity_ev	6.1495
PM7_Back_Donation_Energy_ev	-1.191125
PM7_Electrophilicity_ev	3.9685539143666704
OPENEYE_Name	(2~{S})-2-bromo-2-(bromomethyl)pentanedinitrile
SMILES	C(#N)CCC(C#N)(CBr)Br
Canonical_SMILES	N#CCC[C@](C#N)(CBr)Br
InChI	1/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2
InChI_3D	1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2/t6-/m1/s1
AuxInfo	1/0/N:3,4,1,5,2,6,9,10,7,8/rA:16cCCCCCCNNBrBrHHHHHH/rB:;s1;s3;;s2s4s5;t1;t2;s5;s6;s3;s3;s4;s4;s5;s5;/rC:;3,1,0;1,0,0;2,0,0;4,0,0;3,0,0;-1,0,0;3,2,0;5,0,0;3,-1,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;4,.5,0;4,-.5,0;
Duplicates	DB14199_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14199_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14199_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14199_s0.sdf