CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07454_t0 (6901)

Formula C₁₁H₁₀BrF₃N₂O₄

MW 371.11

InChIKey QDSWNDMHSBZXKX-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 3.1856

PSA 98.99

MR 71.682

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.36099

PM7_Total_Energy_ev -4657.03685

PM7_Electronic_Energy_ev -27855.93128

PM7_Dipole_Debye 6.28343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.297

PM7_LUMO_Energy_ev -1.797

PM7_COSMO_Area_square_ang 299.31

PM7_COSMO_Volue_cubic_ang 334.77

PM7_Electron_Affinity_ev 1.797

PM7_Ionization_Energy_ev 10.297

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -6.047

PM7_Electronigativity_ev 6.047

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 4.301906941176471

OPENEYE_Name (2~{R})-3-bromo-2-hydroxy-2-methyl-~{N}-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

SMILES c1cc(c(cc1NC(=O)C(C)(CBr)O)C(F)(F)F)[N+](=O)[O-]

Canonical_SMILES BrC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)[N](=O)O)(O)C

InChI 1/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C11H11BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)(H,20,21)/t10-/m0/s1

AuxInfo 1/1/N:8,1,2,3,9,5,4,6,7,11,10,21,18,19,20,12,13,15,17,14,16/E:(13,14,15)(20,21)/F:m/E:m/CRV:17.5/rA:31cCCCCCCCCCCCNN+O-OOOFFFBrHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4;s7s8s9;s5s7;s6;s13;d7;d13;s11;s10;s10;s10;s9;s1;s2;s3;s8;s8;s8;s9;s9;s12;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;-1.866,-2.5,0;.134,-2.5,0;2.3856,2.3732,0;-.866,-2.5,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;-1.7321,-1,0;.866,3.5104,0;-.866,-3.5,0;1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;1.134,-2.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.866,-2,0;-1.866,-3,0;-2.366,-2.5,0;.134,-2,0;.134,-3,0;.433,-1.25,0;-1.299,-3.75,0;

Duplicates DB07454_t0;DB07454_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07454_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07454_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07454_t0.sdf

Formula	C₁₁H₁₀BrF₃N₂O₄
MW	371.11
InChIKey	QDSWNDMHSBZXKX-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	3.1856
PSA	98.99
MR	71.682
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.36099
PM7_Total_Energy_ev	-4657.03685
PM7_Electronic_Energy_ev	-27855.93128
PM7_Dipole_Debye	6.28343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.297
PM7_LUMO_Energy_ev	-1.797
PM7_COSMO_Area_square_ang	299.31
PM7_COSMO_Volue_cubic_ang	334.77
PM7_Electron_Affinity_ev	1.797
PM7_Ionization_Energy_ev	10.297
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-6.047
PM7_Electronigativity_ev	6.047
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	4.301906941176471
OPENEYE_Name	(2~{R})-3-bromo-2-hydroxy-2-methyl-~{N}-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILES	c1cc(c(cc1NC(=O)C(C)(CBr)O)C(F)(F)F)[N+](=O)[O-]
Canonical_SMILES	BrC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)[N](=O)O)(O)C
InChI	1/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C11H11BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)(H,20,21)/t10-/m0/s1
AuxInfo	1/1/N:8,1,2,3,9,5,4,6,7,11,10,21,18,19,20,12,13,15,17,14,16/E:(13,14,15)(20,21)/F:m/E:m/CRV:17.5/rA:31cCCCCCCCCCCCNN+O-OOOFFFBrHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4;s7s8s9;s5s7;s6;s13;d7;d13;s11;s10;s10;s10;s9;s1;s2;s3;s8;s8;s8;s9;s9;s12;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;-1.866,-2.5,0;.134,-2.5,0;2.3856,2.3732,0;-.866,-2.5,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;-1.7321,-1,0;.866,3.5104,0;-.866,-3.5,0;1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;1.134,-2.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.866,-2,0;-1.866,-3,0;-2.366,-2.5,0;.134,-2,0;.134,-3,0;.433,-1.25,0;-1.299,-3.75,0;
Duplicates	DB07454_t0;DB07454_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07454_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07454_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07454_t0.sdf