CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187787 (2529724)

Formula C₁₇H₁₆ClN₃O₃

MW 345.78

InChIKey MJQPONQVWJZQKP-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.4837

PSA 70.67

MR 99.0774

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.57974

PM7_Total_Energy_ev -4015.27012

PM7_Electronic_Energy_ev -27412.58748

PM7_Dipole_Debye 5.46815

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 358.41

PM7_COSMO_Volue_cubic_ang 384.3

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 2.6027332565666623

OPENEYE_Name 2-(4-chlorophenoxy)-~{N}-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)acetamide

SMILES c1cc(cc2c1NC(=O)N(C2)C)NC(=O)COc3ccc(cc3)Cl

Canonical_SMILES O=C(Nc1ccc2c(c1)CN(C(=O)N2)C)COc1ccc(cc1)Cl

InChI 1/C17H16ClN3O3/c1-21-9-11-8-13(4-7-15(11)20-17(21)23)19-16(22)10-24-14-5-2-12(18)3-6-14/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23)/f/h19-20H

InChI_3D 1S/C17H16ClN3O3/c1-21-9-11-8-13(4-7-15(11)20-17(21)23)19-16(22)10-24-14-5-2-12(18)3-6-14/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23)

AuxInfo 1/1/N:16,5,6,2,3,4,1,7,15,17,8,12,10,11,9,14,13,24,20,18,19,22,21,23/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d8;s2d7;s3d4;s5d6;;;s8;;s14;s9s13;s13s15s16;s10s14;d13;d14;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s17;s17;s18;s20;/rC:.8679,1.5135,0;0,1.0056,0;-4.325,-2.5089,0;-3.4597,-1.005,0;-5.1963,-2.0075,0;-4.331,-.5037,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;-3.4612,-2.0051,0;-5.2037,-1.0024,0;3.4735,1.0079,0;-.8638,-1.5013,0;2.6038,-.4989,0;4.3408,-.4978,0;-1.7291,-2.0025,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;4.3394,1.5082,0;.0029,-2,0;-2.5944,-2.5038,0;-6.0705,-.5037,0;.8679,2.0135,0;-.4337,1.2543,0;-4.3236,-3.0089,0;-3.0267,-.755,0;-5.6282,-2.2594,0;-4.3303,-.0037,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;4.5908,-.0648,0;4.0908,-.9308,0;4.7738,-.7478,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;2.5998,2.0123,0;-1.2987,-.2519,0;

Duplicates CHEMBL5187787

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187787.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187787.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187787.sdf

Formula	C₁₇H₁₆ClN₃O₃
MW	345.78
InChIKey	MJQPONQVWJZQKP-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.4837
PSA	70.67
MR	99.0774
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.57974
PM7_Total_Energy_ev	-4015.27012
PM7_Electronic_Energy_ev	-27412.58748
PM7_Dipole_Debye	5.46815
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	358.41
PM7_COSMO_Volue_cubic_ang	384.3
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	2.6027332565666623
OPENEYE_Name	2-(4-chlorophenoxy)-~{N}-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)acetamide
SMILES	c1cc(cc2c1NC(=O)N(C2)C)NC(=O)COc3ccc(cc3)Cl
Canonical_SMILES	O=C(Nc1ccc2c(c1)CN(C(=O)N2)C)COc1ccc(cc1)Cl
InChI	1/C17H16ClN3O3/c1-21-9-11-8-13(4-7-15(11)20-17(21)23)19-16(22)10-24-14-5-2-12(18)3-6-14/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23)/f/h19-20H
InChI_3D	1S/C17H16ClN3O3/c1-21-9-11-8-13(4-7-15(11)20-17(21)23)19-16(22)10-24-14-5-2-12(18)3-6-14/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23)
AuxInfo	1/1/N:16,5,6,2,3,4,1,7,15,17,8,12,10,11,9,14,13,24,20,18,19,22,21,23/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d8;s2d7;s3d4;s5d6;;;s8;;s14;s9s13;s13s15s16;s10s14;d13;d14;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s17;s17;s18;s20;/rC:.8679,1.5135,0;0,1.0056,0;-4.325,-2.5089,0;-3.4597,-1.005,0;-5.1963,-2.0075,0;-4.331,-.5037,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;-3.4612,-2.0051,0;-5.2037,-1.0024,0;3.4735,1.0079,0;-.8638,-1.5013,0;2.6038,-.4989,0;4.3408,-.4978,0;-1.7291,-2.0025,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;4.3394,1.5082,0;.0029,-2,0;-2.5944,-2.5038,0;-6.0705,-.5037,0;.8679,2.0135,0;-.4337,1.2543,0;-4.3236,-3.0089,0;-3.0267,-.755,0;-5.6282,-2.2594,0;-4.3303,-.0037,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;4.5908,-.0648,0;4.0908,-.9308,0;4.7738,-.7478,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;2.5998,2.0123,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5187787
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187787.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187787.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187787.sdf