CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187741_s0 (2529672)

Formula C₁₅H₁₁Br₂ClN₂O

MW 430.53

InChIKey VSNBBSQPTGOIQF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 5.36

PSA 41.13

MR 98.2599

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.56905

PM7_Total_Energy_ev -3370.31217

PM7_Electronic_Energy_ev -23543.7603

PM7_Dipole_Debye 4.60678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 325.52

PM7_COSMO_Volue_cubic_ang 370.64

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 3.1001005451811006

OPENEYE_Name (2~{R})-6,8-dibromo-2-(4-chlorophenyl)-2-methyl-1,3-dihydroquinazolin-4-one

SMILES c1cc(ccc1C2(Nc3c(cc(cc3Br)Br)C(=O)N2)C)Cl

Canonical_SMILES Clc1ccc(cc1)[C@@]1(C)NC(=O)c2c(N1)c(Br)cc(c2)Br

InChI 1/C15H11Br2ClN2O/c1-15(8-2-4-10(18)5-3-8)19-13-11(14(21)20-15)6-9(16)7-12(13)17/h2-7,19H,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C15H11Br2ClN2O/c1-15(8-2-4-10(18)5-3-8)19-13-11(14(21)20-15)6-9(16)7-12(13)17/h2-7,19H,1H3,(H,20,21)/t15-/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,5,6,8,11,10,7,12,9,13,14,20,21,19,16,17,18/E:(2,3)(4,5)/F:m/E:m/rA:32cCCCCCCCCCCCCCCCNNOClBrBrHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s3d4;s5d6;s6d9;s7;s8;s14;s9s14;s13s14;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s17;/rC:3.427,3.4166,0;5.0574,2.8231,0;3.7709,4.3611,0;5.4012,3.7677,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;4.0721,2.6524,0;1.7358,1.0056,0;4.7597,4.5415,0;;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1971,.7051,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;5.1017,5.4812,0;-.8653,-.5013,0;.8679,2.5135,0;2.9348,3.329,0;5.3782,2.4396,0;3.4483,4.7432,0;5.8939,3.8531,0;.8677,-.9977,0;-.4337,1.2543,0;5.2836,1.1976,0;5.1106,.2127,0;5.6896,.6186,0;2.5998,2.0123,0;3.9078,-.2477,0;

Duplicates CHEMBL5187741_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187741_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187741_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187741_s0.sdf

Formula	C₁₅H₁₁Br₂ClN₂O
MW	430.53
InChIKey	VSNBBSQPTGOIQF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	5.36
PSA	41.13
MR	98.2599
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.56905
PM7_Total_Energy_ev	-3370.31217
PM7_Electronic_Energy_ev	-23543.7603
PM7_Dipole_Debye	4.60678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	325.52
PM7_COSMO_Volue_cubic_ang	370.64
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	3.1001005451811006
OPENEYE_Name	(2~{R})-6,8-dibromo-2-(4-chlorophenyl)-2-methyl-1,3-dihydroquinazolin-4-one
SMILES	c1cc(ccc1C2(Nc3c(cc(cc3Br)Br)C(=O)N2)C)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@@]1(C)NC(=O)c2c(N1)c(Br)cc(c2)Br
InChI	1/C15H11Br2ClN2O/c1-15(8-2-4-10(18)5-3-8)19-13-11(14(21)20-15)6-9(16)7-12(13)17/h2-7,19H,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C15H11Br2ClN2O/c1-15(8-2-4-10(18)5-3-8)19-13-11(14(21)20-15)6-9(16)7-12(13)17/h2-7,19H,1H3,(H,20,21)/t15-/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,5,6,8,11,10,7,12,9,13,14,20,21,19,16,17,18/E:(2,3)(4,5)/F:m/E:m/rA:32cCCCCCCCCCCCCCCCNNOClBrBrHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s3d4;s5d6;s6d9;s7;s8;s14;s9s14;s13s14;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s17;/rC:3.427,3.4166,0;5.0574,2.8231,0;3.7709,4.3611,0;5.4012,3.7677,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;4.0721,2.6524,0;1.7358,1.0056,0;4.7597,4.5415,0;;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1971,.7051,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;5.1017,5.4812,0;-.8653,-.5013,0;.8679,2.5135,0;2.9348,3.329,0;5.3782,2.4396,0;3.4483,4.7432,0;5.8939,3.8531,0;.8677,-.9977,0;-.4337,1.2543,0;5.2836,1.1976,0;5.1106,.2127,0;5.6896,.6186,0;2.5998,2.0123,0;3.9078,-.2477,0;
Duplicates	CHEMBL5187741_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187741_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187741_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187741_s0.sdf