CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07179_t0 (6566)

Formula C₁₉H₁₆BrN₅O

MW 410.27

InChIKey DXUJQXZHHGJMFM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 3.9912

PSA 65.69

MR 109.856

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.34492

PM7_Total_Energy_ev -3994.41961

PM7_Electronic_Energy_ev -30559.61832

PM7_Dipole_Debye 5.27061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 382.76

PM7_COSMO_Volue_cubic_ang 425.15

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 3.3352244467860905

OPENEYE_Name 3-bromo-5-(o-tolyl)-~{N}-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

SMILES c1ccc(c(c1)c2cc(n3c(n2)c(cn3)Br)NCc4ccc[n+](c4)[O-])C

Canonical_SMILES ON1CCCC(C1)CNc1cc(nc2n1ncc2Br)c1ccccc1C

InChI 1/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3

InChI_3D 1S/C19H22BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-3,5,7,9,11,14,21,26H,4,6,8,10,12H2,1H3

AuxInfo 1/0/N:18,2,1,3,5,6,4,8,15,19,7,9,12,11,10,13,16,17,14,26,24,20,21,23,22,25/CRV:24.5/rA:42nCCCCCCCCCCCCCCCCCCCNNNN+NO-BrHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;;d4;s6d9;d5s10;s7;d13;;s10s15;d15;s12;s11;d7;s14d16;s14s17s20;d8s9;s17s19;s23;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s18;s18;s19;s19;s24;/rC:-2.6004,-1.5043,0;-2.6049,-2.5043,0;-2.599,2.5054,0;-1.7351,-1.0031,0;-1.7352,-3.0082,0;-1.7308,2.0091,0;3.2858,-.5036,0;-2.6005,3.5106,0;-.8655,3.5131,0;-.8653,-1.507,0;-.864,2.5079,0;-.8609,-2.5121,0;2.6938,-1.3184,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;.0043,-3.0135,0;.002,2.0079,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-1.7337,4.0195,0;.868,1.5079,0;-1.7352,5.0195,0;3.0028,-2.2695,0;-3.0331,-1.2536,0;-3.0387,-2.753,0;-3.0313,2.2541,0;-1.735,-.5031,0;-1.7374,-3.5082,0;-1.7301,1.5091,0;3.7858,-.5036,0;-3.0346,3.7587,0;-.4321,3.7624,0;-.4337,.2487,0;-.2464,-3.4461,0;.255,-2.5809,0;.4369,-3.2642,0;.252,2.4409,0;-.248,1.5749,0;1.301,1.7579,0;

Duplicates DB07179_t0;DB07179_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07179_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07179_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07179_t0.sdf

Formula	C₁₉H₁₆BrN₅O
MW	410.27
InChIKey	DXUJQXZHHGJMFM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	3.9912
PSA	65.69
MR	109.856
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.34492
PM7_Total_Energy_ev	-3994.41961
PM7_Electronic_Energy_ev	-30559.61832
PM7_Dipole_Debye	5.27061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	382.76
PM7_COSMO_Volue_cubic_ang	425.15
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	3.3352244467860905
OPENEYE_Name	3-bromo-5-(o-tolyl)-~{N}-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILES	c1ccc(c(c1)c2cc(n3c(n2)c(cn3)Br)NCc4ccc[n+](c4)[O-])C
Canonical_SMILES	ON1CCCC(C1)CNc1cc(nc2n1ncc2Br)c1ccccc1C
InChI	1/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3
InChI_3D	1S/C19H22BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-3,5,7,9,11,14,21,26H,4,6,8,10,12H2,1H3
AuxInfo	1/0/N:18,2,1,3,5,6,4,8,15,19,7,9,12,11,10,13,16,17,14,26,24,20,21,23,22,25/CRV:24.5/rA:42nCCCCCCCCCCCCCCCCCCCNNNN+NO-BrHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;;d4;s6d9;d5s10;s7;d13;;s10s15;d15;s12;s11;d7;s14d16;s14s17s20;d8s9;s17s19;s23;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s18;s18;s18;s19;s19;s24;/rC:-2.6004,-1.5043,0;-2.6049,-2.5043,0;-2.599,2.5054,0;-1.7351,-1.0031,0;-1.7352,-3.0082,0;-1.7308,2.0091,0;3.2858,-.5036,0;-2.6005,3.5106,0;-.8655,3.5131,0;-.8653,-1.507,0;-.864,2.5079,0;-.8609,-2.5121,0;2.6938,-1.3184,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;.0043,-3.0135,0;.002,2.0079,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-1.7337,4.0195,0;.868,1.5079,0;-1.7352,5.0195,0;3.0028,-2.2695,0;-3.0331,-1.2536,0;-3.0387,-2.753,0;-3.0313,2.2541,0;-1.735,-.5031,0;-1.7374,-3.5082,0;-1.7301,1.5091,0;3.7858,-.5036,0;-3.0346,3.7587,0;-.4321,3.7624,0;-.4337,.2487,0;-.2464,-3.4461,0;.255,-2.5809,0;.4369,-3.2642,0;.252,2.4409,0;-.248,1.5749,0;1.301,1.7579,0;
Duplicates	DB07179_t0;DB07179_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07179_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07179_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07179_t0.sdf