CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04832_p0 (5167)

Formula C₁₆H₁₇BrN₂

MW 317.23

InChIKey OYPPVKRFBIWMSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 3.8374

PSA 16.13

MR 83.832

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.01664

PM7_Total_Energy_ev -2788.29668

PM7_Electronic_Energy_ev -19729.73709

PM7_Dipole_Debye 3.23606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 309.27

PM7_COSMO_Volue_cubic_ang 352.23

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.640260980622431

OPENEYE_Name (~{Z})-3-(4-bromophenyl)-~{N},~{N}-dimethyl-3-(3-pyridyl)prop-2-en-1-amine

SMILES c1cc(cnc1)C(=CCN(C)C)c2ccc(cc2)Br

Canonical_SMILES CN(C/C=C(c1cccnc1)/c1ccc(cc1)Br)C

InChI 1/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3

InChI_3D 1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-

AuxInfo 1/0/N:14,15,1,2,3,4,5,6,12,7,16,8,9,10,11,13,19,17,18/E:(1,2)(5,6)(7,8)/rA:36nCCCCCCCCCCCCCCCCNNBrHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;s9s10w12;;;s12;d7s8;s14s15s16;s11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:-.8675,.4975,0;;4.1124,-.3847,0;3.2471,1.1191,0;4.9836,.1166,0;4.1183,1.6204,0;-.8675,1.5027,0;.8675,1.5027,0;3.2485,.119,0;.8675,.4975,0;4.991,1.1217,0;2.3803,-1.3797,0;2.3818,-.3797,0;-.2185,-1.8759,0;.6454,-3.3772,0;1.5136,-1.8784,0;0,2.0104,0;.6468,-2.3772,0;5.8578,1.6205,0;-1.3001,.2469,0;0,-.5,0;4.1109,-.8847,0;2.8141,1.3691,0;5.4156,-.1353,0;4.1176,2.1204,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.813,-1.6303,0;.0322,-1.4433,0;-.4691,-2.3086,0;-.6511,-1.6253,0;.1454,-3.3765,0;1.1454,-3.3779,0;.6446,-3.8772,0;1.7629,-2.3118,0;1.2642,-1.4451,0;

Duplicates DB04832_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04832_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04832_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04832_p0.sdf

Formula	C₁₆H₁₇BrN₂
MW	317.23
InChIKey	OYPPVKRFBIWMSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	3.8374
PSA	16.13
MR	83.832
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.01664
PM7_Total_Energy_ev	-2788.29668
PM7_Electronic_Energy_ev	-19729.73709
PM7_Dipole_Debye	3.23606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	309.27
PM7_COSMO_Volue_cubic_ang	352.23
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.640260980622431
OPENEYE_Name	(~{Z})-3-(4-bromophenyl)-~{N},~{N}-dimethyl-3-(3-pyridyl)prop-2-en-1-amine
SMILES	c1cc(cnc1)C(=CCN(C)C)c2ccc(cc2)Br
Canonical_SMILES	CN(C/C=C(c1cccnc1)/c1ccc(cc1)Br)C
InChI	1/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3
InChI_3D	1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-
AuxInfo	1/0/N:14,15,1,2,3,4,5,6,12,7,16,8,9,10,11,13,19,17,18/E:(1,2)(5,6)(7,8)/rA:36nCCCCCCCCCCCCCCCCNNBrHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;s9s10w12;;;s12;d7s8;s14s15s16;s11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:-.8675,.4975,0;;4.1124,-.3847,0;3.2471,1.1191,0;4.9836,.1166,0;4.1183,1.6204,0;-.8675,1.5027,0;.8675,1.5027,0;3.2485,.119,0;.8675,.4975,0;4.991,1.1217,0;2.3803,-1.3797,0;2.3818,-.3797,0;-.2185,-1.8759,0;.6454,-3.3772,0;1.5136,-1.8784,0;0,2.0104,0;.6468,-2.3772,0;5.8578,1.6205,0;-1.3001,.2469,0;0,-.5,0;4.1109,-.8847,0;2.8141,1.3691,0;5.4156,-.1353,0;4.1176,2.1204,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.813,-1.6303,0;.0322,-1.4433,0;-.4691,-2.3086,0;-.6511,-1.6253,0;.1454,-3.3765,0;1.1454,-3.3779,0;.6446,-3.8772,0;1.7629,-2.3118,0;1.2642,-1.4451,0;
Duplicates	DB04832_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04832_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04832_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04832_p0.sdf