CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06742_p0 (6071)

Formula C₁₃H₁₈Br₂N₂O

MW 378.11

InChIKey JBDGDEWWOUBZPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 4.159

PSA 58.28

MR 81.9039

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.18918

PM7_Total_Energy_ev -2952.77054

PM7_Electronic_Energy_ev -20097.98832

PM7_Dipole_Debye 3.36765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 311.33

PM7_COSMO_Volue_cubic_ang 347.13

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 2.531397597394617

OPENEYE_Name 4-[(2-amino-3,5-dibromo-phenyl)methylamino]cyclohexanol

SMILES c1c(c(c(cc1Br)Br)N)CNC2CCC(CC2)O

Canonical_SMILES O[C@@H]1CC[C@H](CC1)NCc1cc(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

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/t10-,11-

AuxInfo 1/0/N:7,8,9,10,1,2,13,3,5,11,12,6,4,17,18,14,15,16/E:(1,2)(3,4)/rA:36nCCCCCCCCCCCCCNNOBrBrHHHHHHHHHHHHHHHHHH/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;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.2485,-3.1929,0;-3.5803,-2.0809,0;-2.8928,-3.9645,0;-4.2246,-2.8525,0;-2.5956,-2.255,0;-3.8841,-3.7982,0;-1.7328,-.0038,0;-1.735,2.0001,0;-2.5981,-.505,0;-3.8764,-5.5482,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-1.8166,-2.941,0;-1.9258,-3.5748,0;-4.0137,-1.8315,0;-3.4095,-1.611,0;-2.4587,-4.2126,0;-3.0608,-4.4354,0;-4.658,-3.1018,0;-4.5461,-2.4696,0;-2.1035,-2.1665,0;-4.3765,-3.8852,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-3.0315,-.2556,0;-4.3083,-5.8001,0;

Duplicates DB06742_p0;DB13141_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06742_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06742_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06742_p0.sdf

Formula	C₁₃H₁₈Br₂N₂O
MW	378.11
InChIKey	JBDGDEWWOUBZPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	4.159
PSA	58.28
MR	81.9039
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.18918
PM7_Total_Energy_ev	-2952.77054
PM7_Electronic_Energy_ev	-20097.98832
PM7_Dipole_Debye	3.36765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	311.33
PM7_COSMO_Volue_cubic_ang	347.13
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	2.531397597394617
OPENEYE_Name	4-[(2-amino-3,5-dibromo-phenyl)methylamino]cyclohexanol
SMILES	c1c(c(c(cc1Br)Br)N)CNC2CCC(CC2)O
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)NCc1cc(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
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/t10-,11-
AuxInfo	1/0/N:7,8,9,10,1,2,13,3,5,11,12,6,4,17,18,14,15,16/E:(1,2)(3,4)/rA:36nCCCCCCCCCCCCCNNOBrBrHHHHHHHHHHHHHHHHHH/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;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.2485,-3.1929,0;-3.5803,-2.0809,0;-2.8928,-3.9645,0;-4.2246,-2.8525,0;-2.5956,-2.255,0;-3.8841,-3.7982,0;-1.7328,-.0038,0;-1.735,2.0001,0;-2.5981,-.505,0;-3.8764,-5.5482,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-1.8166,-2.941,0;-1.9258,-3.5748,0;-4.0137,-1.8315,0;-3.4095,-1.611,0;-2.4587,-4.2126,0;-3.0608,-4.4354,0;-4.658,-3.1018,0;-4.5461,-2.4696,0;-2.1035,-2.1665,0;-4.3765,-3.8852,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-3.0315,-.2556,0;-4.3083,-5.8001,0;
Duplicates	DB06742_p0;DB13141_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06742_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06742_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06742_p0.sdf