CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04669 (4988)

Formula C₁₇H₁₄BrN₆

MW 382.24

InChIKey YWBFPKPWMSWWEA-QKMHXJLRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.053

PSA 70.59

MR 96.4004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 329.05475

PM7_Total_Energy_ev -3606.60228

PM7_Electronic_Energy_ev -26459.40349

PM7_Dipole_Debye 12.32535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.987

PM7_LUMO_Energy_ev -5.533

PM7_COSMO_Area_square_ang 356.08

PM7_COSMO_Volue_cubic_ang 386.99

PM7_Electron_Affinity_ev 5.533

PM7_Ionization_Energy_ev 11.987

PM7_Energy_Gap_ev 6.454

PM7_Global_Hardness_ev 3.227

PM7_Global_Softness_ev 0.3098853424233034

PM7_Chemical_Potential_ev -8.76

PM7_Electronigativity_ev 8.76

PM7_Back_Donation_Energy_ev -0.80675

PM7_Electrophilicity_ev 11.889928726371243

OPENEYE_Name 5-(3-bromophenyl)-~{N}-(4-pyridylmethyl)-1~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine

SMILES c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4

Canonical_SMILES Brc1cccc(c1)c1cc(NCc2ccncc2)[n+]2c(n1)nc[nH]2

InChI 1/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1/fC17H14BrN6/h20,22H/q+1

InChI_3D 1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1

AuxInfo 1/6/N:1,2,3,4,5,8,9,6,7,17,10,12,11,13,14,15,16,24,18,23,19,21,20,22/E:(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNN+NBrHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;;s2d6;s4d5;d3s6;d7s11;s7;;s12;s8d9;d10s16;s14d16;s10;d15s16s21;s15s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s21;s23;/rC:-1.7285,-3.012,0;-.8654,-2.507,0;-2.6005,-2.5119,0;-1.7286,2.0054,0;-.8611,3.5079,0;-1.7373,-1.0069,0;;-2.5992,2.508,0;-1.7317,4.0105,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;-2.6093,-1.5068,0;0,-1.0058,0;.868,.5079,0;1.736,-1.0071,0;.002,2.0079,0;-2.6051,3.5131,0;2.6938,-1.3184,0;.868,-1.5037,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;-3.4767,-1.0093,0;-1.7264,-3.512,0;-.4316,-2.7558,0;-3.032,-2.7644,0;-1.7279,1.5054,0;-.4278,3.7573,0;-1.7372,-.5069,0;-.4337,.2487,0;-3.0314,2.2567,0;-1.7302,4.5105,0;3.7858,-.5036,0;.252,2.4409,0;-.248,1.5749,0;2.8483,.7865,0;1.301,1.7579,0;

Duplicates DB04669

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04669.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04669.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04669.sdf

Formula	C₁₇H₁₄BrN₆
MW	382.24
InChIKey	YWBFPKPWMSWWEA-QKMHXJLRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.053
PSA	70.59
MR	96.4004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	329.05475
PM7_Total_Energy_ev	-3606.60228
PM7_Electronic_Energy_ev	-26459.40349
PM7_Dipole_Debye	12.32535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.987
PM7_LUMO_Energy_ev	-5.533
PM7_COSMO_Area_square_ang	356.08
PM7_COSMO_Volue_cubic_ang	386.99
PM7_Electron_Affinity_ev	5.533
PM7_Ionization_Energy_ev	11.987
PM7_Energy_Gap_ev	6.454
PM7_Global_Hardness_ev	3.227
PM7_Global_Softness_ev	0.3098853424233034
PM7_Chemical_Potential_ev	-8.76
PM7_Electronigativity_ev	8.76
PM7_Back_Donation_Energy_ev	-0.80675
PM7_Electrophilicity_ev	11.889928726371243
OPENEYE_Name	5-(3-bromophenyl)-~{N}-(4-pyridylmethyl)-1~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine
SMILES	c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4
Canonical_SMILES	Brc1cccc(c1)c1cc(NCc2ccncc2)[n+]2c(n1)nc[nH]2
InChI	1/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1/fC17H14BrN6/h20,22H/q+1
InChI_3D	1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
AuxInfo	1/6/N:1,2,3,4,5,8,9,6,7,17,10,12,11,13,14,15,16,24,18,23,19,21,20,22/E:(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNN+NBrHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;;s2d6;s4d5;d3s6;d7s11;s7;;s12;s8d9;d10s16;s14d16;s10;d15s16s21;s15s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s21;s23;/rC:-1.7285,-3.012,0;-.8654,-2.507,0;-2.6005,-2.5119,0;-1.7286,2.0054,0;-.8611,3.5079,0;-1.7373,-1.0069,0;;-2.5992,2.508,0;-1.7317,4.0105,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;-2.6093,-1.5068,0;0,-1.0058,0;.868,.5079,0;1.736,-1.0071,0;.002,2.0079,0;-2.6051,3.5131,0;2.6938,-1.3184,0;.868,-1.5037,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;-3.4767,-1.0093,0;-1.7264,-3.512,0;-.4316,-2.7558,0;-3.032,-2.7644,0;-1.7279,1.5054,0;-.4278,3.7573,0;-1.7372,-.5069,0;-.4337,.2487,0;-3.0314,2.2567,0;-1.7302,4.5105,0;3.7858,-.5036,0;.252,2.4409,0;-.248,1.5749,0;2.8483,.7865,0;1.301,1.7579,0;
Duplicates	DB04669
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04669.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04669.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04669.sdf