CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111582_t1 (12634)

Formula C₂₀H₁₇ClN₂O₄

MW 384.82

InChIKey UDYIQZYWHDSQGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 1.7746

PSA 73.32

MR 103.998

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.45193

PM7_Total_Energy_ev -4503.47703

PM7_Electronic_Energy_ev -33550.01575

PM7_Dipole_Debye 5.13127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 387.74

PM7_COSMO_Volue_cubic_ang 436.32

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 3.039983179598481

OPENEYE_Name (4~{E})-2-(4-chlorobenzoyl)-4-[(3,4-dimethoxyphenyl)methylene]-5-methylene-pyrazolidin-3-one

SMILES c1cc(c(cc1C=c2c(=C)[nH]n(c2=O)C(=O)c3ccc(cc3)Cl)OC)OC

Canonical_SMILES COc1cc(ccc1OC)/C=c/1c(=C)[nH]n(c1=O)C(=O)c1ccc(cc1)Cl

InChI 1/C20H17ClN2O4/c1-12-16(10-13-4-9-17(26-2)18(11-13)27-3)20(25)23(22-12)19(24)14-5-7-15(21)8-6-14/h4-11,22H,1H2,2-3H3

InChI_3D 1S/C20H17ClN2O4/c1-12-16(10-13-4-9-17(26-2)18(11-13)27-3)20(25)23(22-12)19(24)14-5-7-15(21)8-6-14/h4-11,22H,1H2,2-3H3/b16-10+

AuxInfo 1/0/N:18,19,20,1,2,3,5,6,4,16,7,14,9,8,12,13,10,11,17,15,27,21,22,24,23,25,26/E:(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;s13;s13;s9w13;s8;d14;;;s14;s15s17s21;d15;d17;s10s19;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:-2.9191,-1.4305,0;1.3601,4.0439,0;2.2299,2.5427,0;-3.9139,-1.3289,0;2.2299,4.5479,0;3.0997,3.0466,0;-2.738,.2952,0;1.3645,3.0439,0;-2.329,-.623,0;-4.3229,-.4107,0;-3.737,.406,0;3.1041,4.0518,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;.4993,2.5426,0;1.5883,-.8097,0;-5.903,-1.1201,0;-5.1384,1.4239,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.3675,3.0413,0;-5.3177,-.3093,0;-4.1439,1.3195,0;3.9693,4.5531,0;-2.7156,-1.8872,0;.9263,4.2927,0;2.2299,2.0427,0;-4.2072,-1.7339,0;2.2276,5.0479,0;3.5323,2.796,0;-2.443,.6989,0;-.3861,-1.2653,0;2.0856,-.7581,0;1.3844,-1.2663,0;-5.4976,-1.4127,0;-6.3084,-.8274,0;-6.1957,-1.5255,0;-5.1906,.9266,0;-5.0862,1.9212,0;-5.6357,1.4761,0;1.789,1.1056,0;

Duplicates CHEMBL111582_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111582_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111582_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111582_t1.sdf

Formula	C₂₀H₁₇ClN₂O₄
MW	384.82
InChIKey	UDYIQZYWHDSQGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	1.7746
PSA	73.32
MR	103.998
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.45193
PM7_Total_Energy_ev	-4503.47703
PM7_Electronic_Energy_ev	-33550.01575
PM7_Dipole_Debye	5.13127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	387.74
PM7_COSMO_Volue_cubic_ang	436.32
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	3.039983179598481
OPENEYE_Name	(4~{E})-2-(4-chlorobenzoyl)-4-[(3,4-dimethoxyphenyl)methylene]-5-methylene-pyrazolidin-3-one
SMILES	c1cc(c(cc1C=c2c(=C)[nH]n(c2=O)C(=O)c3ccc(cc3)Cl)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)/C=c/1c(=C)[nH]n(c1=O)C(=O)c1ccc(cc1)Cl
InChI	1/C20H17ClN2O4/c1-12-16(10-13-4-9-17(26-2)18(11-13)27-3)20(25)23(22-12)19(24)14-5-7-15(21)8-6-14/h4-11,22H,1H2,2-3H3
InChI_3D	1S/C20H17ClN2O4/c1-12-16(10-13-4-9-17(26-2)18(11-13)27-3)20(25)23(22-12)19(24)14-5-7-15(21)8-6-14/h4-11,22H,1H2,2-3H3/b16-10+
AuxInfo	1/0/N:18,19,20,1,2,3,5,6,4,16,7,14,9,8,12,13,10,11,17,15,27,21,22,24,23,25,26/E:(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;s13;s13;s9w13;s8;d14;;;s14;s15s17s21;d15;d17;s10s19;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:-2.9191,-1.4305,0;1.3601,4.0439,0;2.2299,2.5427,0;-3.9139,-1.3289,0;2.2299,4.5479,0;3.0997,3.0466,0;-2.738,.2952,0;1.3645,3.0439,0;-2.329,-.623,0;-4.3229,-.4107,0;-3.737,.406,0;3.1041,4.0518,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;.4993,2.5426,0;1.5883,-.8097,0;-5.903,-1.1201,0;-5.1384,1.4239,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.3675,3.0413,0;-5.3177,-.3093,0;-4.1439,1.3195,0;3.9693,4.5531,0;-2.7156,-1.8872,0;.9263,4.2927,0;2.2299,2.0427,0;-4.2072,-1.7339,0;2.2276,5.0479,0;3.5323,2.796,0;-2.443,.6989,0;-.3861,-1.2653,0;2.0856,-.7581,0;1.3844,-1.2663,0;-5.4976,-1.4127,0;-6.3084,-.8274,0;-6.1957,-1.5255,0;-5.1906,.9266,0;-5.0862,1.9212,0;-5.6357,1.4761,0;1.789,1.1056,0;
Duplicates	CHEMBL111582_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111582_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111582_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111582_t1.sdf