CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12679 (10461)

Formula C₁₇H₁₄BrN₃O

MW 356.22

InChIKey VFUAJMPDXIRPKO-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.01938

PSA 65.78

MR 88.4937

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.25301

PM7_Total_Energy_ev -3351.98789

PM7_Electronic_Energy_ev -23108.79628

PM7_Dipole_Debye 2.92617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.881

PM7_LUMO_Energy_ev -1.685

PM7_COSMO_Area_square_ang 343.55

PM7_COSMO_Volue_cubic_ang 378.51

PM7_Electron_Affinity_ev 1.685

PM7_Ionization_Energy_ev 9.881

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -5.783

PM7_Electronigativity_ev 5.783

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 4.080415934602245

OPENEYE_Name (~{E})-3-(6-bromo-2-pyridyl)-2-cyano-~{N}-[(1~{S})-1-phenylethyl]prop-2-enamide

SMILES C(#N)C(=Cc1cccc(n1)Br)C(=O)NC(c2ccccc2)C

Canonical_SMILES N#C/C(=Cc1cccc(n1)Br)/C(=O)N[C@H](c1ccccc1)C

InChI 1/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1

AuxInfo 1/1/N:16,2,3,4,5,6,7,8,9,13,1,17,10,14,11,12,15,22,18,20,19,21/E:(3,4)(6,7)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d9;s11;s1w13;s14;;s10s16;t1;d11s12;s15s17;d15;s12;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s16;s17;s20;/rC:-.8734,3.5027,0;-1.6053,8.2572,0;-1.1002,7.394,0;-2.6053,8.2571,0;;-1.6003,6.522,0;-3.1054,7.3851,0;-.8675,.4975,0;.8675,.4975,0;-2.6054,6.5131,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-1.7379,3.0001,0;-2.6054,3.4976,0;-4.3434,5.4925,0;-3.4759,4.995,0;-.0089,4.0052,0;0,2.0104,0;-2.6084,4.4976,0;-3.47,2.995,0;1.735,2.0001,0;-1.3566,8.6909,0;-.6002,7.3962,0;-2.856,8.6897,0;0,-.5,0;-1.3477,6.0905,0;-3.6054,7.3851,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;-4.5921,5.0587,0;-4.0947,5.9262,0;-4.7771,5.7412,0;-3.7246,4.5613,0;-2.1761,4.7489,0;

Duplicates DB12679

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12679.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12679.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12679.sdf

Formula	C₁₇H₁₄BrN₃O
MW	356.22
InChIKey	VFUAJMPDXIRPKO-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.01938
PSA	65.78
MR	88.4937
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.25301
PM7_Total_Energy_ev	-3351.98789
PM7_Electronic_Energy_ev	-23108.79628
PM7_Dipole_Debye	2.92617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.881
PM7_LUMO_Energy_ev	-1.685
PM7_COSMO_Area_square_ang	343.55
PM7_COSMO_Volue_cubic_ang	378.51
PM7_Electron_Affinity_ev	1.685
PM7_Ionization_Energy_ev	9.881
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-5.783
PM7_Electronigativity_ev	5.783
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	4.080415934602245
OPENEYE_Name	(~{E})-3-(6-bromo-2-pyridyl)-2-cyano-~{N}-[(1~{S})-1-phenylethyl]prop-2-enamide
SMILES	C(#N)C(=Cc1cccc(n1)Br)C(=O)NC(c2ccccc2)C
Canonical_SMILES	N#C/C(=Cc1cccc(n1)Br)/C(=O)N[C@H](c1ccccc1)C
InChI	1/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1
AuxInfo	1/1/N:16,2,3,4,5,6,7,8,9,13,1,17,10,14,11,12,15,22,18,20,19,21/E:(3,4)(6,7)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d9;s11;s1w13;s14;;s10s16;t1;d11s12;s15s17;d15;s12;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s16;s17;s20;/rC:-.8734,3.5027,0;-1.6053,8.2572,0;-1.1002,7.394,0;-2.6053,8.2571,0;;-1.6003,6.522,0;-3.1054,7.3851,0;-.8675,.4975,0;.8675,.4975,0;-2.6054,6.5131,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-1.7379,3.0001,0;-2.6054,3.4976,0;-4.3434,5.4925,0;-3.4759,4.995,0;-.0089,4.0052,0;0,2.0104,0;-2.6084,4.4976,0;-3.47,2.995,0;1.735,2.0001,0;-1.3566,8.6909,0;-.6002,7.3962,0;-2.856,8.6897,0;0,-.5,0;-1.3477,6.0905,0;-3.6054,7.3851,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;-4.5921,5.0587,0;-4.0947,5.9262,0;-4.7771,5.7412,0;-3.7246,4.5613,0;-2.1761,4.7489,0;
Duplicates	DB12679
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12679.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12679.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12679.sdf