CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13817 (11616)

Formula C₇H₁₃BrN₂O₂

MW 237.1

InChIKey OPNPQXLQERQBBV-ACESRIFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.2262

PSA 72.19

MR 49.9691

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.86173

PM7_Total_Energy_ev -2221.90704

PM7_Electronic_Energy_ev -12352.86511

PM7_Dipole_Debye 4.98176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.398

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 215.39

PM7_COSMO_Volue_cubic_ang 235.28

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 10.398

PM7_Energy_Gap_ev 9.892

PM7_Global_Hardness_ev 4.946

PM7_Global_Softness_ev 0.2021835826930853

PM7_Chemical_Potential_ev -5.452

PM7_Electronigativity_ev 5.452

PM7_Back_Donation_Energy_ev -1.2365

PM7_Electrophilicity_ev 3.0048831378892036

OPENEYE_Name 2-bromo-~{N}-carbamoyl-2-ethyl-butanamide

SMILES C(=O)(C(CC)(CC)Br)NC(=O)N

Canonical_SMILES CCC(C(=O)NC(=O)N)(CC)Br

InChI 1/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)/f/h10H,9H2

InChI_3D 1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)

AuxInfo 1/1/N:3,4,5,6,1,2,7,12,8,9,10,11/E:(1,2)(3,4)/F:m/E:m/rA:25nCCCCCCCNNOOBrHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5s6;s2;s1s2;d1;d2;s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s8;s8;s9;/rC:;0,1.7321,0;1.2321,-1.866,0;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1,0,0;1,1.7321,0;-1,-1.7321,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;

Duplicates DB13817

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13817.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13817.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13817.sdf

Formula	C₇H₁₃BrN₂O₂
MW	237.1
InChIKey	OPNPQXLQERQBBV-ACESRIFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.2262
PSA	72.19
MR	49.9691
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.86173
PM7_Total_Energy_ev	-2221.90704
PM7_Electronic_Energy_ev	-12352.86511
PM7_Dipole_Debye	4.98176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.398
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	215.39
PM7_COSMO_Volue_cubic_ang	235.28
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	10.398
PM7_Energy_Gap_ev	9.892
PM7_Global_Hardness_ev	4.946
PM7_Global_Softness_ev	0.2021835826930853
PM7_Chemical_Potential_ev	-5.452
PM7_Electronigativity_ev	5.452
PM7_Back_Donation_Energy_ev	-1.2365
PM7_Electrophilicity_ev	3.0048831378892036
OPENEYE_Name	2-bromo-~{N}-carbamoyl-2-ethyl-butanamide
SMILES	C(=O)(C(CC)(CC)Br)NC(=O)N
Canonical_SMILES	CCC(C(=O)NC(=O)N)(CC)Br
InChI	1/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)/f/h10H,9H2
InChI_3D	1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)
AuxInfo	1/1/N:3,4,5,6,1,2,7,12,8,9,10,11/E:(1,2)(3,4)/F:m/E:m/rA:25nCCCCCCCNNOOBrHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5s6;s2;s1s2;d1;d2;s7;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s8;s8;s9;/rC:;0,1.7321,0;1.2321,-1.866,0;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1,0,0;1,1.7321,0;-1,-1.7321,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;
Duplicates	DB13817
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13817.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13817.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13817.sdf