CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189615 (2531709)

Formula C₁₉H₁₄Cl₂O₂

MW 345.22

InChIKey XRCJQOQYTYNUNK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 5.0597

PSA 26.3

MR 94.564

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.30306

PM7_Total_Energy_ev -3645.76641

PM7_Electronic_Energy_ev -25731.29476

PM7_Dipole_Debye 4.86717

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.826

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 340.65

PM7_COSMO_Volue_cubic_ang 391.84

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 9.826

PM7_Energy_Gap_ev 9.055

PM7_Global_Hardness_ev 4.5275

PM7_Global_Softness_ev 0.22087244616234125

PM7_Chemical_Potential_ev -5.2985

PM7_Electronigativity_ev 5.2985

PM7_Back_Donation_Energy_ev -1.131875

PM7_Electrophilicity_ev 3.100397818884594

OPENEYE_Name (3~{E},5~{E})-3,5-bis[(2-chlorophenyl)methylene]tetrahydropyran-4-one

SMILES c1ccc(c(c1)C=C2C(=O)C(=Cc3ccccc3Cl)COC2)Cl

Canonical_SMILES O=C1/C(=C/c2ccccc2Cl)/COC/C/1=Cc1ccccc1Cl

InChI 1/C19H14Cl2O2/c20-17-7-3-1-5-13(17)9-15-11-23-12-16(19(15)22)10-14-6-2-4-8-18(14)21/h1-10H,11-12H2

InChI_3D 1S/C19H14Cl2O2/c20-17-7-3-1-5-13(17)9-15-11-23-12-16(19(15)22)10-14-6-2-4-8-18(14)21/h1-10H,11-12H2/b15-9+,16-10+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,16,17,18,19,9,10,14,15,11,12,13,22,23,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/rA:37nCCCCCCCCCCCCCCCCCCCOOClClHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s13;s9w14;s10w15;s14;s15;d13;s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s19;s19;/rC:-4.1149,2.373,0;4.1149,2.373,0;-4.9831,1.8768,0;4.9831,1.8768,0;-3.2481,1.8742,0;3.2481,1.8742,0;-4.9846,.8716,0;4.9846,.8716,0;-3.2496,.869,0;3.2496,.869,0;-4.1179,.3626,0;4.1179,.3626,0;;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;-4.1194,-.6374,0;4.1194,-.6374,0;-4.1141,2.873,0;4.1141,2.873,0;-5.4154,2.1281,0;5.4154,2.1281,0;-2.8151,2.1242,0;2.8151,2.1242,0;-5.4187,.6236,0;5.4187,.6236,0;-1.7321,-.5038,0;1.7321,-.5038,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates CHEMBL5189615

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189615.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189615.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189615.sdf

Formula	C₁₉H₁₄Cl₂O₂
MW	345.22
InChIKey	XRCJQOQYTYNUNK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	5.0597
PSA	26.3
MR	94.564
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.30306
PM7_Total_Energy_ev	-3645.76641
PM7_Electronic_Energy_ev	-25731.29476
PM7_Dipole_Debye	4.86717
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.826
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	340.65
PM7_COSMO_Volue_cubic_ang	391.84
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	9.826
PM7_Energy_Gap_ev	9.055
PM7_Global_Hardness_ev	4.5275
PM7_Global_Softness_ev	0.22087244616234125
PM7_Chemical_Potential_ev	-5.2985
PM7_Electronigativity_ev	5.2985
PM7_Back_Donation_Energy_ev	-1.131875
PM7_Electrophilicity_ev	3.100397818884594
OPENEYE_Name	(3~{E},5~{E})-3,5-bis[(2-chlorophenyl)methylene]tetrahydropyran-4-one
SMILES	c1ccc(c(c1)C=C2C(=O)C(=Cc3ccccc3Cl)COC2)Cl
Canonical_SMILES	O=C1/C(=C/c2ccccc2Cl)/COC/C/1=Cc1ccccc1Cl
InChI	1/C19H14Cl2O2/c20-17-7-3-1-5-13(17)9-15-11-23-12-16(19(15)22)10-14-6-2-4-8-18(14)21/h1-10H,11-12H2
InChI_3D	1S/C19H14Cl2O2/c20-17-7-3-1-5-13(17)9-15-11-23-12-16(19(15)22)10-14-6-2-4-8-18(14)21/h1-10H,11-12H2/b15-9+,16-10+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,16,17,18,19,9,10,14,15,11,12,13,22,23,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/rA:37nCCCCCCCCCCCCCCCCCCCOOClClHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s13;s9w14;s10w15;s14;s15;d13;s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s19;s19;/rC:-4.1149,2.373,0;4.1149,2.373,0;-4.9831,1.8768,0;4.9831,1.8768,0;-3.2481,1.8742,0;3.2481,1.8742,0;-4.9846,.8716,0;4.9846,.8716,0;-3.2496,.869,0;3.2496,.869,0;-4.1179,.3626,0;4.1179,.3626,0;;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;-4.1194,-.6374,0;4.1194,-.6374,0;-4.1141,2.873,0;4.1141,2.873,0;-5.4154,2.1281,0;5.4154,2.1281,0;-2.8151,2.1242,0;2.8151,2.1242,0;-5.4187,.6236,0;5.4187,.6236,0;-1.7321,-.5038,0;1.7321,-.5038,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	CHEMBL5189615
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189615.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189615.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189615.sdf