CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111607_t1 (12658)

Formula C₁₈H₁₃ClN₂O₃

MW 340.77

InChIKey LBFVSHDHDDAEDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 1.463

PSA 75.09

MR 93.0372

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.78265

PM7_Total_Energy_ev -3909.27981

PM7_Electronic_Energy_ev -27298.77331

PM7_Dipole_Debye 1.66488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 341.2

PM7_COSMO_Volue_cubic_ang 381.54

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 3.218639055064582

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

SMILES c1cc(cc(c1)O)C=c2c(=C)[nH]n(c2=O)C(=O)c3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)n1[nH]c(=C)/c(=Cc2cccc(c2)O)/c1=O

InChI 1/C18H13ClN2O3/c1-11-16(10-12-3-2-4-15(22)9-12)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10,20,22H,1H2

InChI_3D 1S/C18H13ClN2O3/c1-11-16(10-12-3-2-4-15(22)9-12)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10,20,22H,1H2/b16-10+

AuxInfo 1/0/N:18,1,2,5,3,4,6,7,8,16,14,10,9,12,11,13,17,15,24,19,20,23,22,21/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;;s13;s13;s10w13;s9;d14;s14;s15s17s19;d15;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s23;/rC:-3.9139,-1.3289,0;-2.9191,-1.4305,0;1.3601,4.0439,0;2.2299,2.5427,0;-4.3229,-.4107,0;2.2299,4.5479,0;3.0997,3.0466,0;-2.738,.2952,0;1.3645,3.0439,0;-2.329,-.623,0;-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;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.3675,3.0413,0;-4.1439,1.3195,0;3.9693,4.5531,0;-4.2072,-1.7339,0;-2.7156,-1.8872,0;.9263,4.2927,0;2.2299,2.0427,0;-4.8203,-.36,0;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;1.789,1.1056,0;-4.6411,1.3717,0;

Duplicates CHEMBL111607_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111607_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111607_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111607_t1.sdf

Formula	C₁₈H₁₃ClN₂O₃
MW	340.77
InChIKey	LBFVSHDHDDAEDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	1.463
PSA	75.09
MR	93.0372
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.78265
PM7_Total_Energy_ev	-3909.27981
PM7_Electronic_Energy_ev	-27298.77331
PM7_Dipole_Debye	1.66488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	341.2
PM7_COSMO_Volue_cubic_ang	381.54
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	3.218639055064582
OPENEYE_Name	(4~{E})-2-(4-chlorobenzoyl)-4-[(3-hydroxyphenyl)methylene]-5-methylene-pyrazolidin-3-one
SMILES	c1cc(cc(c1)O)C=c2c(=C)[nH]n(c2=O)C(=O)c3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)n1[nH]c(=C)/c(=Cc2cccc(c2)O)/c1=O
InChI	1/C18H13ClN2O3/c1-11-16(10-12-3-2-4-15(22)9-12)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10,20,22H,1H2
InChI_3D	1S/C18H13ClN2O3/c1-11-16(10-12-3-2-4-15(22)9-12)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10,20,22H,1H2/b16-10+
AuxInfo	1/0/N:18,1,2,5,3,4,6,7,8,16,14,10,9,12,11,13,17,15,24,19,20,23,22,21/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;;s13;s13;s10w13;s9;d14;s14;s15s17s19;d15;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s23;/rC:-3.9139,-1.3289,0;-2.9191,-1.4305,0;1.3601,4.0439,0;2.2299,2.5427,0;-4.3229,-.4107,0;2.2299,4.5479,0;3.0997,3.0466,0;-2.738,.2952,0;1.3645,3.0439,0;-2.329,-.623,0;-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;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.3675,3.0413,0;-4.1439,1.3195,0;3.9693,4.5531,0;-4.2072,-1.7339,0;-2.7156,-1.8872,0;.9263,4.2927,0;2.2299,2.0427,0;-4.8203,-.36,0;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;1.789,1.1056,0;-4.6411,1.3717,0;
Duplicates	CHEMBL111607_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111607_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111607_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111607_t1.sdf