CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08579 (8195)

Formula C₁₄H₁₉BrN₂O

MW 311.22

InChIKey IUPOWBZLJSPZFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.6685

PSA 46.33

MR 82.2799

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.10467

PM7_Total_Energy_ev -2867.11979

PM7_Electronic_Energy_ev -20618.33567

PM7_Dipole_Debye 3.73027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 295.43

PM7_COSMO_Volue_cubic_ang 337.63

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.5335

PM7_Electronigativity_ev 4.5335

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.478309688894248

OPENEYE_Name (2-amino-5-bromo-phenyl)-[(3~{R},5~{S})-3,5-dimethyl-1-piperidyl]methanone

SMILES c1cc(cc(c1N)C(=O)N2CC(CC(C2)C)C)Br

Canonical_SMILES C[C@@H]1C[C@H](C)CN(C1)C(=O)c1cc(Br)ccc1N

InChI 1/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3

InChI_3D 1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+

AuxInfo 1/0/N:13,14,2,1,8,3,9,10,11,12,6,4,5,7,18,16,15,17/E:(1,2)(7,8)(9,10)/rA:37cCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8s9;s8s10;s11;s12;s7s9s10;s5;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;/rC:2.3809,5.3892,0;3.2521,4.8879,0;2.3868,3.3841,0;1.5155,3.8854,0;1.517,4.8854,0;3.2595,3.8828,0;0,3.0104,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.4629,-1.1481,0;2.5912,.7997,0;0,2.0104,0;.6502,5.3842,0;-.866,3.5104,0;4.1263,3.384,0;2.3794,5.8892,0;3.684,5.1398,0;2.3861,2.8841,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;.2176,5.1335,0;.6495,5.8842,0;

Duplicates DB08579

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08579.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08579.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08579.sdf

Formula	C₁₄H₁₉BrN₂O
MW	311.22
InChIKey	IUPOWBZLJSPZFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.6685
PSA	46.33
MR	82.2799
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.10467
PM7_Total_Energy_ev	-2867.11979
PM7_Electronic_Energy_ev	-20618.33567
PM7_Dipole_Debye	3.73027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	295.43
PM7_COSMO_Volue_cubic_ang	337.63
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.5335
PM7_Electronigativity_ev	4.5335
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.478309688894248
OPENEYE_Name	(2-amino-5-bromo-phenyl)-[(3~{R},5~{S})-3,5-dimethyl-1-piperidyl]methanone
SMILES	c1cc(cc(c1N)C(=O)N2CC(CC(C2)C)C)Br
Canonical_SMILES	C[C@@H]1C[C@H](C)CN(C1)C(=O)c1cc(Br)ccc1N
InChI	1/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3
InChI_3D	1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+
AuxInfo	1/0/N:13,14,2,1,8,3,9,10,11,12,6,4,5,7,18,16,15,17/E:(1,2)(7,8)(9,10)/rA:37cCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8s9;s8s10;s11;s12;s7s9s10;s5;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;/rC:2.3809,5.3892,0;3.2521,4.8879,0;2.3868,3.3841,0;1.5155,3.8854,0;1.517,4.8854,0;3.2595,3.8828,0;0,3.0104,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.4629,-1.1481,0;2.5912,.7997,0;0,2.0104,0;.6502,5.3842,0;-.866,3.5104,0;4.1263,3.384,0;2.3794,5.8892,0;3.684,5.1398,0;2.3861,2.8841,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;.2176,5.1335,0;.6495,5.8842,0;
Duplicates	DB08579
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08579.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08579.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08579.sdf