CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01237_s0_p0 (1454)

Formula C₁₇H₂₀BrNO

MW 334.26

InChIKey NUNIWXHYABYXKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.1167

PSA 12.47

MR 86.804

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.51028

PM7_Total_Energy_ev -3060.90642

PM7_Electronic_Energy_ev -22223.48932

PM7_Dipole_Debye 1.2425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 339.51

PM7_COSMO_Volue_cubic_ang 375.17

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 2.473881450203844

OPENEYE_Name 2-[(~{S})-(4-bromophenyl)-phenyl-methoxy]-~{N},~{N}-dimethyl-ethanamine

SMILES c1ccc(cc1)C(c2ccc(cc2)Br)OCCN(C)C

Canonical_SMILES CN(CCO[C@H](c1ccc(cc1)Br)c1ccccc1)C

InChI 1/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3

InChI_3D 1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,15,16,10,11,12,17,20,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:40cCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s15;s10s11;s13s14s15;s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;-4.5,2.1444,0;-4.5,3.8764,0;-3,3.0104,0;-2,3.0104,0;0,3.0104,0;-4,3.0104,0;-1,3.0104,0;0,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-4.067,1.8944,0;-4.933,2.3944,0;-4.75,1.7114,0;-4.933,3.6264,0;-4.067,4.1264,0;-4.75,4.3094,0;-3,2.5104,0;-3,3.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;

Duplicates DB01237_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01237_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01237_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01237_s0_p0.sdf

Formula	C₁₇H₂₀BrNO
MW	334.26
InChIKey	NUNIWXHYABYXKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.1167
PSA	12.47
MR	86.804
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.51028
PM7_Total_Energy_ev	-3060.90642
PM7_Electronic_Energy_ev	-22223.48932
PM7_Dipole_Debye	1.2425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	339.51
PM7_COSMO_Volue_cubic_ang	375.17
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	2.473881450203844
OPENEYE_Name	2-[(~{S})-(4-bromophenyl)-phenyl-methoxy]-~{N},~{N}-dimethyl-ethanamine
SMILES	c1ccc(cc1)C(c2ccc(cc2)Br)OCCN(C)C
Canonical_SMILES	CN(CCO[C@H](c1ccc(cc1)Br)c1ccccc1)C
InChI	1/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3
InChI_3D	1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,15,16,10,11,12,17,20,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:40cCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s15;s10s11;s13s14s15;s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;-4.5,2.1444,0;-4.5,3.8764,0;-3,3.0104,0;-2,3.0104,0;0,3.0104,0;-4,3.0104,0;-1,3.0104,0;0,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-4.067,1.8944,0;-4.933,2.3944,0;-4.75,1.7114,0;-4.933,3.6264,0;-4.067,4.1264,0;-4.75,4.3094,0;-3,2.5104,0;-3,3.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;
Duplicates	DB01237_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01237_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01237_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01237_s0_p0.sdf