CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199672 (2542658)

Formula C₁₆H₁₆Cl₂N₂O

MW 323.22

InChIKey TXWJRUJGXJVQMP-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.5525

PSA 36.1

MR 90.3682

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.12631

PM7_Total_Energy_ev -3382.86808

PM7_Electronic_Energy_ev -23967.03409

PM7_Dipole_Debye 1.33523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 318.1

PM7_COSMO_Volue_cubic_ang 363.59

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.8126340425531913

OPENEYE_Name [4-(2,4-dichlorophenyl)-1~{H}-pyrrol-2-yl]-(1-piperidyl)methanone

SMILES c1cc(cc(c1c2cc([nH]c2)C(=O)N3CCCCC3)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)c1c[nH]c(c1)C(=O)N1CCCCC1

InChI 1/C16H16Cl2N2O/c17-12-4-5-13(14(18)9-12)11-8-15(19-10-11)16(21)20-6-2-1-3-7-20/h4-5,8-10,19H,1-3,6-7H2

InChI_3D 1S/C16H16Cl2N2O/c17-12-4-5-13(14(18)9-12)11-8-15(19-10-11)16(21)20-6-2-1-3-7-20/h4-5,8-10,19H,1-3,6-7H2

AuxInfo 1/0/N:12,13,14,2,1,15,16,3,4,5,7,8,6,9,10,11,20,21,17,18,19/E:(2,3)(6,7)/rA:37nCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;s12;s12;s13;s14;s5s10;s11s15s16;d11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:3.8477,2.8186,0;4.8421,2.7124,0;1.7783,3.1009,0;5.0313,4.4372,0;1.9504,4.7137,0;3.4431,3.7388,0;2.4487,3.8449,0;5.4359,3.5171,0;4.0328,4.5527,0;.866,3.5104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9676,4.5056,0;0,2.0104,0;-.866,3.5104,0;6.4298,3.4065,0;3.6302,5.4681,0;3.5526,2.415,0;5.0434,2.2547,0;1.8814,2.6117,0;5.3282,4.8395,0;2.1546,5.1701,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5956,4.8398,0;

Duplicates CHEMBL5199672

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199672.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199672.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199672.sdf

Formula	C₁₆H₁₆Cl₂N₂O
MW	323.22
InChIKey	TXWJRUJGXJVQMP-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.5525
PSA	36.1
MR	90.3682
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.12631
PM7_Total_Energy_ev	-3382.86808
PM7_Electronic_Energy_ev	-23967.03409
PM7_Dipole_Debye	1.33523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	318.1
PM7_COSMO_Volue_cubic_ang	363.59
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.8126340425531913
OPENEYE_Name	[4-(2,4-dichlorophenyl)-1~{H}-pyrrol-2-yl]-(1-piperidyl)methanone
SMILES	c1cc(cc(c1c2cc([nH]c2)C(=O)N3CCCCC3)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1c[nH]c(c1)C(=O)N1CCCCC1
InChI	1/C16H16Cl2N2O/c17-12-4-5-13(14(18)9-12)11-8-15(19-10-11)16(21)20-6-2-1-3-7-20/h4-5,8-10,19H,1-3,6-7H2
InChI_3D	1S/C16H16Cl2N2O/c17-12-4-5-13(14(18)9-12)11-8-15(19-10-11)16(21)20-6-2-1-3-7-20/h4-5,8-10,19H,1-3,6-7H2
AuxInfo	1/0/N:12,13,14,2,1,15,16,3,4,5,7,8,6,9,10,11,20,21,17,18,19/E:(2,3)(6,7)/rA:37nCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;s12;s12;s13;s14;s5s10;s11s15s16;d11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:3.8477,2.8186,0;4.8421,2.7124,0;1.7783,3.1009,0;5.0313,4.4372,0;1.9504,4.7137,0;3.4431,3.7388,0;2.4487,3.8449,0;5.4359,3.5171,0;4.0328,4.5527,0;.866,3.5104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9676,4.5056,0;0,2.0104,0;-.866,3.5104,0;6.4298,3.4065,0;3.6302,5.4681,0;3.5526,2.415,0;5.0434,2.2547,0;1.8814,2.6117,0;5.3282,4.8395,0;2.1546,5.1701,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5956,4.8398,0;
Duplicates	CHEMBL5199672
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199672.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199672.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199672.sdf