CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187091_p0 (2528980)

Formula C₁₆H₁₉BrClN₃O

MW 384.7

InChIKey WRFHBMKYLVSESP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.0635

PSA 46.92

MR 98.2267

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.94628

PM7_Total_Energy_ev -3565.51076

PM7_Electronic_Energy_ev -25762.99336

PM7_Dipole_Debye 6.55327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 353.77

PM7_COSMO_Volue_cubic_ang 395.68

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -5.219

PM7_Electronigativity_ev 5.219

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 3.3827572031793345

OPENEYE_Name 7-bromo-6-chloro-3-[3-[(2~{S})-2-piperidyl]propyl]quinazolin-4-one

SMILES c1c2c(cc(c1Cl)Br)ncn(c2=O)CCCC3CCCCN3

Canonical_SMILES Brc1cc2ncn(c(=O)c2cc1Cl)CCC[C@@H]1CCCCN1

InChI 1/C16H19BrClN3O/c17-13-9-15-12(8-14(13)18)16(22)21(10-20-15)7-3-5-11-4-1-2-6-19-11/h8-11,19H,1-7H2

InChI_3D 1S/C16H19BrClN3O/c17-13-9-15-12(8-14(13)18)16(22)21(10-20-15)7-3-5-11-4-1-2-6-19-11/h8-11,19H,1-7H2/t11-/m0/s1

AuxInfo 1/0/N:9,10,15,11,14,12,16,1,2,7,13,3,6,5,4,8,22,21,18,17,19,20/rA:41cCCCCCCCCCCCCCCCCNNNOClBrHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;;s9;s9;s10;s11;s13;s14;s15;s4d7;s12s13;s7s8s16;d8;s5;s6;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;8.9218,-3.4831,0;8.2842,-4.2535,0;8.5788,-2.5437,0;7.2936,-4.0828,0;7.5882,-2.373,0;6.0728,-1.4979,0;5.2068,-.9978,0;4.3408,-.4978,0;2.6012,1.5123,0;6.9406,-3.1417,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;9.3541,-3.2319,0;9.245,-3.8646,0;8.7186,-4.501,0;8.1154,-4.7242,0;8.5774,-2.0437,0;9.0711,-2.456,0;7.2965,-4.5828,0;6.8019,-4.1735,0;7.7584,-1.9028,0;5.8227,-1.9309,0;6.3228,-1.0649,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.0908,-.9308,0;4.5908,-.0648,0;6.4478,-3.0567,0;

Duplicates CHEMBL5187091_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187091_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187091_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187091_p0.sdf

Formula	C₁₆H₁₉BrClN₃O
MW	384.7
InChIKey	WRFHBMKYLVSESP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.0635
PSA	46.92
MR	98.2267
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.94628
PM7_Total_Energy_ev	-3565.51076
PM7_Electronic_Energy_ev	-25762.99336
PM7_Dipole_Debye	6.55327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	353.77
PM7_COSMO_Volue_cubic_ang	395.68
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-5.219
PM7_Electronigativity_ev	5.219
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	3.3827572031793345
OPENEYE_Name	7-bromo-6-chloro-3-[3-[(2~{S})-2-piperidyl]propyl]quinazolin-4-one
SMILES	c1c2c(cc(c1Cl)Br)ncn(c2=O)CCCC3CCCCN3
Canonical_SMILES	Brc1cc2ncn(c(=O)c2cc1Cl)CCC[C@@H]1CCCCN1
InChI	1/C16H19BrClN3O/c17-13-9-15-12(8-14(13)18)16(22)21(10-20-15)7-3-5-11-4-1-2-6-19-11/h8-11,19H,1-7H2
InChI_3D	1S/C16H19BrClN3O/c17-13-9-15-12(8-14(13)18)16(22)21(10-20-15)7-3-5-11-4-1-2-6-19-11/h8-11,19H,1-7H2/t11-/m0/s1
AuxInfo	1/0/N:9,10,15,11,14,12,16,1,2,7,13,3,6,5,4,8,22,21,18,17,19,20/rA:41cCCCCCCCCCCCCCCCCNNNOClBrHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;;s9;s9;s10;s11;s13;s14;s15;s4d7;s12s13;s7s8s16;d8;s5;s6;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;8.9218,-3.4831,0;8.2842,-4.2535,0;8.5788,-2.5437,0;7.2936,-4.0828,0;7.5882,-2.373,0;6.0728,-1.4979,0;5.2068,-.9978,0;4.3408,-.4978,0;2.6012,1.5123,0;6.9406,-3.1417,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;9.3541,-3.2319,0;9.245,-3.8646,0;8.7186,-4.501,0;8.1154,-4.7242,0;8.5774,-2.0437,0;9.0711,-2.456,0;7.2965,-4.5828,0;6.8019,-4.1735,0;7.7584,-1.9028,0;5.8227,-1.9309,0;6.3228,-1.0649,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.0908,-.9308,0;4.5908,-.0648,0;6.4478,-3.0567,0;
Duplicates	CHEMBL5187091_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187091_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187091_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187091_p0.sdf