CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11899_p0 (9620)

Formula C₁₅H₁₈BrN₇

MW 376.26

InChIKey GMIZZEXBPRLVIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.8515

PSA 86.06

MR 96.3711

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.67926

PM7_Total_Energy_ev -3608.53815

PM7_Electronic_Energy_ev -28114.10325

PM7_Dipole_Debye 2.13962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 337.25

PM7_COSMO_Volue_cubic_ang 382.96

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 2.542872604140046

OPENEYE_Name 6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3~{R})-3-piperidyl]pyrazolo[1,5-a]pyrimidin-7-amine

SMILES c1c(cn(n1)C)c2cnn3c2nc(c(c3N)Br)C4CCCNC4

Canonical_SMILES Cn1ncc(c1)c1cnn2c1nc([C@@H]1CCCNC1)c(c2N)Br

InChI 1/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3

InChI_3D 1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:15,10,11,12,13,1,2,3,14,4,5,7,9,8,6,23,22,21,16,17,18,19,20/rA:41cCCCCCCCCCCCCCCCNNNNNNNBrHHHHHHHHHHHHHHHHHH/rB:;;s1d3;s2s4;d5;;d7;s7;;s10;s10;;s9s11s13;;d1;d2;s6d9;s3s15s16;s6s8s17;s12s13;s8;s7;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s21;s22;s22;/rC:2.416,-3.0792,0;3.2858,-.5036,0;3.9548,-2.5802,0;3.0028,-2.2695,0;2.6938,-1.3184,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-2.8429,-2.9987,0;-2.4986,-2.0599,0;-2.1965,-3.7685,0;-.8679,-2.6527,0;-1.5143,-1.8829,0;4.7649,-4.1696,0;3.0002,-3.8913,0;2.6938,.311,0;.868,-1.5037,0;3.9559,-3.5818,0;1.736,0,0;-1.2056,-3.5994,0;.868,1.5079,0;-.8675,.4975,0;1.916,-3.0783,0;3.7858,-.5036,0;4.3594,-2.2864,0;-3.2756,-2.7481,0;-3.1645,-3.3816,0;-2.4993,-1.5599,0;-2.9909,-1.9728,0;-2.6298,-4.0178,0;-2.0271,-4.2389,0;-.4338,-2.9008,0;-.5474,-2.2689,0;-1.6864,-1.4135,0;4.4711,-4.5741,0;5.0588,-3.765,0;5.1694,-4.4634,0;-.8841,-3.9822,0;.435,1.7579,0;1.301,1.7579,0;

Duplicates DB11899_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11899_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11899_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11899_p0.sdf

Formula	C₁₅H₁₈BrN₇
MW	376.26
InChIKey	GMIZZEXBPRLVIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.8515
PSA	86.06
MR	96.3711
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.67926
PM7_Total_Energy_ev	-3608.53815
PM7_Electronic_Energy_ev	-28114.10325
PM7_Dipole_Debye	2.13962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	337.25
PM7_COSMO_Volue_cubic_ang	382.96
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	2.542872604140046
OPENEYE_Name	6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3~{R})-3-piperidyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILES	c1c(cn(n1)C)c2cnn3c2nc(c(c3N)Br)C4CCCNC4
Canonical_SMILES	Cn1ncc(c1)c1cnn2c1nc([C@@H]1CCCNC1)c(c2N)Br
InChI	1/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3
InChI_3D	1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:15,10,11,12,13,1,2,3,14,4,5,7,9,8,6,23,22,21,16,17,18,19,20/rA:41cCCCCCCCCCCCCCCCNNNNNNNBrHHHHHHHHHHHHHHHHHH/rB:;;s1d3;s2s4;d5;;d7;s7;;s10;s10;;s9s11s13;;d1;d2;s6d9;s3s15s16;s6s8s17;s12s13;s8;s7;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s21;s22;s22;/rC:2.416,-3.0792,0;3.2858,-.5036,0;3.9548,-2.5802,0;3.0028,-2.2695,0;2.6938,-1.3184,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-2.8429,-2.9987,0;-2.4986,-2.0599,0;-2.1965,-3.7685,0;-.8679,-2.6527,0;-1.5143,-1.8829,0;4.7649,-4.1696,0;3.0002,-3.8913,0;2.6938,.311,0;.868,-1.5037,0;3.9559,-3.5818,0;1.736,0,0;-1.2056,-3.5994,0;.868,1.5079,0;-.8675,.4975,0;1.916,-3.0783,0;3.7858,-.5036,0;4.3594,-2.2864,0;-3.2756,-2.7481,0;-3.1645,-3.3816,0;-2.4993,-1.5599,0;-2.9909,-1.9728,0;-2.6298,-4.0178,0;-2.0271,-4.2389,0;-.4338,-2.9008,0;-.5474,-2.2689,0;-1.6864,-1.4135,0;4.4711,-4.5741,0;5.0588,-3.765,0;5.1694,-4.4634,0;-.8841,-3.9822,0;.435,1.7579,0;1.301,1.7579,0;
Duplicates	DB11899_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11899_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11899_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11899_p0.sdf