CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00236 (182)

Formula C₁₀H₁₆Br₂N₂O₂

MW 356.06

InChIKey NJBFOOCLYDNZJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 1.103

PSA 40.62

MR 77.832

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.58585

PM7_Total_Energy_ev -2853.07613

PM7_Electronic_Energy_ev -17810.07511

PM7_Dipole_Debye 0.01139

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev 0.301

PM7_COSMO_Area_square_ang 291.34

PM7_COSMO_Volue_cubic_ang 316.09

PM7_Electron_Affinity_ev -0.301

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 9.838

PM7_Global_Hardness_ev 4.919

PM7_Global_Softness_ev 0.20329335230737955

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -1.22975

PM7_Electrophilicity_ev 2.1677092905062003

OPENEYE_Name 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

SMILES C(=O)(CCBr)N1CCN(CC1)C(=O)CCBr

Canonical_SMILES BrCCC(=O)N1CCN(CC1)C(=O)CCBr

InChI 1/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

InChI_3D 1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

AuxInfo 1/0/N:7,8,9,10,3,5,4,6,1,2,15,16,11,12,13,14/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/rA:32nCCCCCCCCCCNNOOBrBrHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1;s2;s7;s8;s1s3s5;s2s4s6;d1;d2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:.8674,-1.4976,0;.8674,2.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;1.7334,-1.9976,0;1.7334,3.0126,0;2.5994,-2.4976,0;2.5995,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.0014,3.0126,0;3.4655,-2.9976,0;3.4655,4.0126,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,-2.4306,0;1.9834,-1.5646,0;1.9834,2.5796,0;1.4834,3.4456,0;2.8494,-2.0646,0;2.3494,-2.9306,0;2.3495,3.9456,0;2.8495,3.0796,0;

Duplicates DB00236

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00236.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00236.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00236.sdf

Formula	C₁₀H₁₆Br₂N₂O₂
MW	356.06
InChIKey	NJBFOOCLYDNZJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	1.103
PSA	40.62
MR	77.832
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.58585
PM7_Total_Energy_ev	-2853.07613
PM7_Electronic_Energy_ev	-17810.07511
PM7_Dipole_Debye	0.01139
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	0.301
PM7_COSMO_Area_square_ang	291.34
PM7_COSMO_Volue_cubic_ang	316.09
PM7_Electron_Affinity_ev	-0.301
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	9.838
PM7_Global_Hardness_ev	4.919
PM7_Global_Softness_ev	0.20329335230737955
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-1.22975
PM7_Electrophilicity_ev	2.1677092905062003
OPENEYE_Name	3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one
SMILES	C(=O)(CCBr)N1CCN(CC1)C(=O)CCBr
Canonical_SMILES	BrCCC(=O)N1CCN(CC1)C(=O)CCBr
InChI	1/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2
InChI_3D	1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2
AuxInfo	1/0/N:7,8,9,10,3,5,4,6,1,2,15,16,11,12,13,14/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/rA:32nCCCCCCCCCCNNOOBrBrHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1;s2;s7;s8;s1s3s5;s2s4s6;d1;d2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:.8674,-1.4976,0;.8674,2.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;1.7334,-1.9976,0;1.7334,3.0126,0;2.5994,-2.4976,0;2.5995,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.0014,3.0126,0;3.4655,-2.9976,0;3.4655,4.0126,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,-2.4306,0;1.9834,-1.5646,0;1.9834,2.5796,0;1.4834,3.4456,0;2.8494,-2.0646,0;2.3494,-2.9306,0;2.3495,3.9456,0;2.8495,3.0796,0;
Duplicates	DB00236
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00236.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00236.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00236.sdf