CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187091_p7 (2528981)

Formula C₁₆H₂₀BrClN₃O

MW 385.71

InChIKey WRFHBMKYLVSESP-IDSDOGHGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.2777

PSA 51.5

MR 99.1894

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.71757

PM7_Total_Energy_ev -3572.49748

PM7_Electronic_Energy_ev -26223.23186

PM7_Dipole_Debye 30.57131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.402

PM7_LUMO_Energy_ev -3.696

PM7_COSMO_Area_square_ang 354.6

PM7_COSMO_Volue_cubic_ang 397.16

PM7_Electron_Affinity_ev 3.696

PM7_Ionization_Energy_ev 11.402

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -7.549

PM7_Electronigativity_ev 7.549

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 7.395198676356086

OPENEYE_Name 7-bromo-6-chloro-3-[3-[(2~{S})-piperidin-1-ium-2-yl]propyl]quinazolin-4-one

SMILES c1c2c(cc(c1Cl)Br)ncn(c2=O)CCCC3CCCC[NH2+]3

Canonical_SMILES Brc1cc2ncn(c(=O)c2cc1Cl)CCC[C@@H]1CCCC[NH2+]1

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/p+1/fC16H20BrClN3O/h19H/q+1

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/p+1/t11-/m0/s1

AuxInfo 1/1/N:9,10,15,11,14,12,16,1,2,7,13,3,6,5,4,8,22,21,18,17,19,20/F:m/rA:42cCCCCCCCCCCCCCCCCNN+NOClBrHHHHHHHHHHHHHHHHHHHH/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;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;6.509,-3.3942,0;6.6185,-2.7593,0;

Duplicates CHEMBL5187091_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187091_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187091_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187091_p7.sdf

Formula	C₁₆H₂₀BrClN₃O
MW	385.71
InChIKey	WRFHBMKYLVSESP-IDSDOGHGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.2777
PSA	51.5
MR	99.1894
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.71757
PM7_Total_Energy_ev	-3572.49748
PM7_Electronic_Energy_ev	-26223.23186
PM7_Dipole_Debye	30.57131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.402
PM7_LUMO_Energy_ev	-3.696
PM7_COSMO_Area_square_ang	354.6
PM7_COSMO_Volue_cubic_ang	397.16
PM7_Electron_Affinity_ev	3.696
PM7_Ionization_Energy_ev	11.402
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-7.549
PM7_Electronigativity_ev	7.549
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	7.395198676356086
OPENEYE_Name	7-bromo-6-chloro-3-[3-[(2~{S})-piperidin-1-ium-2-yl]propyl]quinazolin-4-one
SMILES	c1c2c(cc(c1Cl)Br)ncn(c2=O)CCCC3CCCC[NH2+]3
Canonical_SMILES	Brc1cc2ncn(c(=O)c2cc1Cl)CCC[C@@H]1CCCC[NH2+]1
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/p+1/fC16H20BrClN3O/h19H/q+1
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/p+1/t11-/m0/s1
AuxInfo	1/1/N:9,10,15,11,14,12,16,1,2,7,13,3,6,5,4,8,22,21,18,17,19,20/F:m/rA:42cCCCCCCCCCCCCCCCCNN+NOClBrHHHHHHHHHHHHHHHHHHHH/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;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;6.509,-3.3942,0;6.6185,-2.7593,0;
Duplicates	CHEMBL5187091_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187091_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187091_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187091_p7.sdf