CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107777_t0 (8321)

Formula C₁₈H₁₃ClN₂O₃

MW 340.77

InChIKey KHDVRSANQYOYDA-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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 2.861

PSA 69.97

MR 99.6105

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.33155

PM7_Total_Energy_ev -3909.82648

PM7_Electronic_Energy_ev -27265.99701

PM7_Dipole_Debye 6.48878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.803

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 339.4

PM7_COSMO_Volue_cubic_ang 382.16

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 9.803

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -5.588

PM7_Electronigativity_ev 5.588

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 3.7041214709371295

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

SMILES c1cc(ccc1C=C2C(=NN(C2=O)C(=O)c3ccc(cc3)Cl)C)O

Canonical_SMILES Oc1ccc(cc1)/C=C/1C(=NN(C1=O)C(=O)c1ccc(cc1)Cl)C

InChI 1/C18H13ClN2O3/c1-11-16(10-12-2-8-15(22)9-3-12)18(24)21(20-11)17(23)13-4-6-14(19)7-5-13/h2-10,22H,1H3

InChI_3D 1S/C18H13ClN2O3/c1-11-16(10-12-2-8-15(22)9-3-12)18(24)21(20-11)17(23)13-4-6-14(19)7-5-13/h2-10,22H,1H3/b16-10+

AuxInfo 1/0/N:18,1,2,3,4,7,8,5,6,16,14,9,10,12,11,13,17,15,24,19,20,23,22,21/E:(2,3)(4,5)(6,7)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;s13;s9w13;s10;s14;d14;s15s17s19;d15;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s18;s23;/rC:-.4704,-3.2144,0;1.1156,-2.5108,0;3.4265,2.5423,0;1.7299,2.9054,0;-.0627,-4.1333,0;1.5232,-3.4297,0;3.6368,3.5252,0;1.9403,3.8883,0;.1208,-2.4079,0;2.4741,2.2373,0;.9361,-4.2455,0;2.8948,4.2032,0;;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;3.007,.5893,0;1.3417,-5.1596,0;3.1041,5.1811,0;-.9675,-3.1608,0;1.4094,-2.1063,0;3.7971,2.2066,0;1.2544,2.7508,0;-.3583,-4.5365,0;2.0206,-3.4811,0;4.113,3.6776,0;1.5682,4.2223,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.0473,-5.5637,0;

Duplicates CHEMBL107777_t0;CHEMBL441600_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107777_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107777_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107777_t0.sdf

Formula	C₁₈H₁₃ClN₂O₃
MW	340.77
InChIKey	KHDVRSANQYOYDA-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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	2.861
PSA	69.97
MR	99.6105
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.33155
PM7_Total_Energy_ev	-3909.82648
PM7_Electronic_Energy_ev	-27265.99701
PM7_Dipole_Debye	6.48878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.803
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	339.4
PM7_COSMO_Volue_cubic_ang	382.16
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	9.803
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-5.588
PM7_Electronigativity_ev	5.588
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	3.7041214709371295
OPENEYE_Name	(4~{E})-2-(4-chlorobenzoyl)-4-[(4-hydroxyphenyl)methylene]-5-methyl-pyrazol-3-one
SMILES	c1cc(ccc1C=C2C(=NN(C2=O)C(=O)c3ccc(cc3)Cl)C)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/1C(=NN(C1=O)C(=O)c1ccc(cc1)Cl)C
InChI	1/C18H13ClN2O3/c1-11-16(10-12-2-8-15(22)9-3-12)18(24)21(20-11)17(23)13-4-6-14(19)7-5-13/h2-10,22H,1H3
InChI_3D	1S/C18H13ClN2O3/c1-11-16(10-12-2-8-15(22)9-3-12)18(24)21(20-11)17(23)13-4-6-14(19)7-5-13/h2-10,22H,1H3/b16-10+
AuxInfo	1/0/N:18,1,2,3,4,7,8,5,6,16,14,9,10,12,11,13,17,15,24,19,20,23,22,21/E:(2,3)(4,5)(6,7)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;s13;s9w13;s10;s14;d14;s15s17s19;d15;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s18;s23;/rC:-.4704,-3.2144,0;1.1156,-2.5108,0;3.4265,2.5423,0;1.7299,2.9054,0;-.0627,-4.1333,0;1.5232,-3.4297,0;3.6368,3.5252,0;1.9403,3.8883,0;.1208,-2.4079,0;2.4741,2.2373,0;.9361,-4.2455,0;2.8948,4.2032,0;;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;3.007,.5893,0;1.3417,-5.1596,0;3.1041,5.1811,0;-.9675,-3.1608,0;1.4094,-2.1063,0;3.7971,2.2066,0;1.2544,2.7508,0;-.3583,-4.5365,0;2.0206,-3.4811,0;4.113,3.6776,0;1.5682,4.2223,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.0473,-5.5637,0;
Duplicates	CHEMBL107777_t0;CHEMBL441600_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107777_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107777_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107777_t0.sdf