CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198446_p0 (2541372)

Formula C₁₆H₁₇Cl₂N₃O₂

MW 354.24

InChIKey WWMQTDIZDJKGNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.1334

PSA 63.99

MR 95.7367

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.10978

PM7_Total_Energy_ev -3878.02378

PM7_Electronic_Energy_ev -28326.65027

PM7_Dipole_Debye 3.54631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -1.342

PM7_COSMO_Area_square_ang 343.55

PM7_COSMO_Volue_cubic_ang 394.56

PM7_Electron_Affinity_ev 1.342

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -5.286

PM7_Electronigativity_ev 5.286

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 3.5423169371196757

OPENEYE_Name 6,7-dichloro-3-[2-oxo-3-[(2~{S})-2-piperidyl]propyl]quinazolin-4-one

SMILES c1c2c(cc(c1Cl)Cl)ncn(c2=O)CC(=O)CC3CCCCN3

Canonical_SMILES O=C(Cn1cnc2c(c1=O)cc(c(c2)Cl)Cl)C[C@@H]1CCCCN1

InChI 1/C16H17Cl2N3O2/c17-13-6-12-15(7-14(13)18)20-9-21(16(12)23)8-11(22)5-10-3-1-2-4-19-10/h6-7,9-10,19H,1-5,8H2

InChI_3D 1S/C16H17Cl2N3O2/c17-13-6-12-15(7-14(13)18)20-9-21(16(12)23)8-11(22)5-10-3-1-2-4-19-10/h6-7,9-10,19H,1-5,8H2/t10-/m0/s1

AuxInfo 1/0/N:10,11,12,13,15,1,2,16,7,14,9,3,5,6,4,8,22,23,18,17,19,21,20/rA:40cCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;;;s10;s10;s11;s12;s9s14;s9;s4d7;s13s14;s7s8s16;d8;d9;s5;s6;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;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;5.2068,-.9978,0;4.9119,-5.4578,0;3.926,-5.2908,0;5.554,-4.6911,0;3.5785,-4.3475,0;5.2066,-3.7478,0;5.2067,-1.9978,0;4.3408,-.4978,0;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.9289,-5.7908,0;3.434,-5.38,0;5.9863,-4.4398,0;5.8761,-5.0735,0;3.147,-4.6,0;3.2541,-3.967,0;5.6988,-3.6601,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;4.0442,-3.1021,0;

Duplicates CHEMBL5198446_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198446_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198446_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198446_p0.sdf

Formula	C₁₆H₁₇Cl₂N₃O₂
MW	354.24
InChIKey	WWMQTDIZDJKGNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.1334
PSA	63.99
MR	95.7367
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.10978
PM7_Total_Energy_ev	-3878.02378
PM7_Electronic_Energy_ev	-28326.65027
PM7_Dipole_Debye	3.54631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-1.342
PM7_COSMO_Area_square_ang	343.55
PM7_COSMO_Volue_cubic_ang	394.56
PM7_Electron_Affinity_ev	1.342
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-5.286
PM7_Electronigativity_ev	5.286
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	3.5423169371196757
OPENEYE_Name	6,7-dichloro-3-[2-oxo-3-[(2~{S})-2-piperidyl]propyl]quinazolin-4-one
SMILES	c1c2c(cc(c1Cl)Cl)ncn(c2=O)CC(=O)CC3CCCCN3
Canonical_SMILES	O=C(Cn1cnc2c(c1=O)cc(c(c2)Cl)Cl)C[C@@H]1CCCCN1
InChI	1/C16H17Cl2N3O2/c17-13-6-12-15(7-14(13)18)20-9-21(16(12)23)8-11(22)5-10-3-1-2-4-19-10/h6-7,9-10,19H,1-5,8H2
InChI_3D	1S/C16H17Cl2N3O2/c17-13-6-12-15(7-14(13)18)20-9-21(16(12)23)8-11(22)5-10-3-1-2-4-19-10/h6-7,9-10,19H,1-5,8H2/t10-/m0/s1
AuxInfo	1/0/N:10,11,12,13,15,1,2,16,7,14,9,3,5,6,4,8,22,23,18,17,19,21,20/rA:40cCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;;;s10;s10;s11;s12;s9s14;s9;s4d7;s13s14;s7s8s16;d8;d9;s5;s6;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;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;5.2068,-.9978,0;4.9119,-5.4578,0;3.926,-5.2908,0;5.554,-4.6911,0;3.5785,-4.3475,0;5.2066,-3.7478,0;5.2067,-1.9978,0;4.3408,-.4978,0;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.9289,-5.7908,0;3.434,-5.38,0;5.9863,-4.4398,0;5.8761,-5.0735,0;3.147,-4.6,0;3.2541,-3.967,0;5.6988,-3.6601,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;4.0442,-3.1021,0;
Duplicates	CHEMBL5198446_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198446_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198446_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198446_p0.sdf