CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06742_p7 (6072)

Formula C₁₃H₁₉Br₂N₂O

MW 379.11

InChIKey JBDGDEWWOUBZPM-HIYUOSIENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 2.7419

PSA 62.86

MR 83.1616

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.84214

PM7_Total_Energy_ev -2959.79518

PM7_Electronic_Energy_ev -20566.26839

PM7_Dipole_Debye 8.58254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.488

PM7_LUMO_Energy_ev -4.169

PM7_COSMO_Area_square_ang 310.68

PM7_COSMO_Volue_cubic_ang 349.7

PM7_Electron_Affinity_ev 4.169

PM7_Ionization_Energy_ev 12.488

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -8.3285

PM7_Electronigativity_ev 8.3285

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 8.338010848659694

OPENEYE_Name (2-amino-3,5-dibromo-phenyl)methyl-(4-hydroxycyclohexyl)ammonium

SMILES c1c(c(c(cc1Br)Br)N)C[NH2+]C2CCC(CC2)O

Canonical_SMILES O[C@@H]1CC[C@H](CC1)[NH2+]Cc1cc(Br)cc(c1N)Br

InChI 1/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/p+1/fC13H19Br2N2O/h17H/q+1

InChI_3D 1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/p+1/t10-,11-

AuxInfo 1/1/N:7,8,9,10,1,2,13,3,5,11,12,6,4,17,18,14,15,16/E:(1,2)(3,4)/F:m/E:m/rA:37nCCCCCCCCCCCCCNN+OBrBrHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;;s7;s8;s7s8;s9s10;s3;s4;s11s13;s12;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s15;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.7511,-2.1517,0;-4.4539,-.4423,0;-5.7414,-1.9795,0;-5.4443,-.2702,0;-4.1124,-1.3822,0;-6.0931,-1.0379,0;-1.7328,-.0038,0;-1.735,2.0001,0;-2.5981,-.505,0;-7.6048,-1.9195,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-4.317,-2.3998,0;-4.9205,-2.6221,0;-4.4547,.0577,0;-3.9616,-.3553,0;-5.7392,-2.4795,0;-6.2333,-2.0695,0;-5.8769,-.0195,0;-5.2735,.1998,0;-3.7897,-1.7641,0;-6.4146,-.655,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-2.8487,-.0724,0;-8.0389,-1.6714,0;-2.3475,-.9377,0;

Duplicates DB06742_p7;DB13141_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06742_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06742_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06742_p7.sdf

Formula	C₁₃H₁₉Br₂N₂O
MW	379.11
InChIKey	JBDGDEWWOUBZPM-HIYUOSIENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	2.7419
PSA	62.86
MR	83.1616
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.84214
PM7_Total_Energy_ev	-2959.79518
PM7_Electronic_Energy_ev	-20566.26839
PM7_Dipole_Debye	8.58254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.488
PM7_LUMO_Energy_ev	-4.169
PM7_COSMO_Area_square_ang	310.68
PM7_COSMO_Volue_cubic_ang	349.7
PM7_Electron_Affinity_ev	4.169
PM7_Ionization_Energy_ev	12.488
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-8.3285
PM7_Electronigativity_ev	8.3285
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	8.338010848659694
OPENEYE_Name	(2-amino-3,5-dibromo-phenyl)methyl-(4-hydroxycyclohexyl)ammonium
SMILES	c1c(c(c(cc1Br)Br)N)C[NH2+]C2CCC(CC2)O
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)[NH2+]Cc1cc(Br)cc(c1N)Br
InChI	1/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/p+1/fC13H19Br2N2O/h17H/q+1
InChI_3D	1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/p+1/t10-,11-
AuxInfo	1/1/N:7,8,9,10,1,2,13,3,5,11,12,6,4,17,18,14,15,16/E:(1,2)(3,4)/F:m/E:m/rA:37nCCCCCCCCCCCCCNN+OBrBrHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;;s7;s8;s7s8;s9s10;s3;s4;s11s13;s12;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s15;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.7511,-2.1517,0;-4.4539,-.4423,0;-5.7414,-1.9795,0;-5.4443,-.2702,0;-4.1124,-1.3822,0;-6.0931,-1.0379,0;-1.7328,-.0038,0;-1.735,2.0001,0;-2.5981,-.505,0;-7.6048,-1.9195,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-4.317,-2.3998,0;-4.9205,-2.6221,0;-4.4547,.0577,0;-3.9616,-.3553,0;-5.7392,-2.4795,0;-6.2333,-2.0695,0;-5.8769,-.0195,0;-5.2735,.1998,0;-3.7897,-1.7641,0;-6.4146,-.655,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-2.8487,-.0724,0;-8.0389,-1.6714,0;-2.3475,-.9377,0;
Duplicates	DB06742_p7;DB13141_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06742_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06742_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06742_p7.sdf