CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108031_t1 (8594)

Formula C₁₉H₁₆N₂O₄

MW 336.35

InChIKey PLRZPJRARUHDBO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 0.8182

PSA 84.32

MR 94.5192

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.81878

PM7_Total_Energy_ev -4100.72171

PM7_Electronic_Energy_ev -29618.71086

PM7_Dipole_Debye 3.94872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 347.96

PM7_COSMO_Volue_cubic_ang 387.37

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.404

PM7_Global_Hardness_ev 3.702

PM7_Global_Softness_ev 0.2701242571582928

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -0.9255

PM7_Electrophilicity_ev 3.0434912209616423

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

SMILES c1ccc(c(c1)C(=O)n2c(=O)c(=Cc3ccc(cc3)OC)c(=C)[nH]2)O

Canonical_SMILES COc1ccc(cc1)/C=c/1c(=C)[nH]n(c1=O)C(=O)c1ccccc1O

InChI 1/C19H16N2O4/c1-12-16(11-13-7-9-14(25-2)10-8-13)19(24)21(20-12)18(23)15-5-3-4-6-17(15)22/h3-11,20,22H,1H2,2H3

InChI_3D 1S/C19H16N2O4/c1-12-16(11-13-7-9-14(25-2)10-8-13)19(24)21(20-12)18(23)15-5-3-4-6-17(15)22/h3-11,20,22H,1H2,2H3/b16-11+

AuxInfo 1/0/N:18,19,1,2,3,6,4,5,7,8,16,14,9,11,10,13,12,17,15,20,21,24,23,22,25/E:(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;s13;s13;s9w13;s10;d14;;s14;s15s17s20;d15;d17;s12;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s19;s19;s20;s24;/rC:3.0997,3.0414,0;3.104,4.0414,0;2.2343,2.5401,0;-2.9155,-1.433,0;-2.7319,.2922,0;2.2342,4.5452,0;-3.9151,-1.3266,0;-3.7315,.3986,0;-2.329,-.623,0;1.3645,3.0439,0;-4.3281,-.4103,0;1.36,4.0491,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;.4993,2.5426,0;1.5883,-.8097,0;-5.9114,-1.1127,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.3675,3.0413,0;.4947,4.5503,0;-5.3225,-.3044,0;3.5323,2.7908,0;3.5377,4.2902,0;2.2344,2.0401,0;-2.7121,-1.8898,0;-2.4369,.6959,0;2.2364,5.0452,0;-4.2083,-1.7316,0;-3.9329,.8563,0;-.3861,-1.2653,0;2.0856,-.7581,0;1.3844,-1.2663,0;-5.5072,-1.4071,0;-6.3155,-.8183,0;-6.2058,-1.5168,0;1.789,1.1056,0;.4954,5.0503,0;

Duplicates CHEMBL108031_t1;CHEMBL433434_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108031_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108031_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108031_t1.sdf

Formula	C₁₉H₁₆N₂O₄
MW	336.35
InChIKey	PLRZPJRARUHDBO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	0.8182
PSA	84.32
MR	94.5192
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.81878
PM7_Total_Energy_ev	-4100.72171
PM7_Electronic_Energy_ev	-29618.71086
PM7_Dipole_Debye	3.94872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	347.96
PM7_COSMO_Volue_cubic_ang	387.37
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.404
PM7_Global_Hardness_ev	3.702
PM7_Global_Softness_ev	0.2701242571582928
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-0.9255
PM7_Electrophilicity_ev	3.0434912209616423
OPENEYE_Name	(4~{E})-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylene]-5-methylene-pyrazolidin-3-one
SMILES	c1ccc(c(c1)C(=O)n2c(=O)c(=Cc3ccc(cc3)OC)c(=C)[nH]2)O
Canonical_SMILES	COc1ccc(cc1)/C=c/1c(=C)[nH]n(c1=O)C(=O)c1ccccc1O
InChI	1/C19H16N2O4/c1-12-16(11-13-7-9-14(25-2)10-8-13)19(24)21(20-12)18(23)15-5-3-4-6-17(15)22/h3-11,20,22H,1H2,2H3
InChI_3D	1S/C19H16N2O4/c1-12-16(11-13-7-9-14(25-2)10-8-13)19(24)21(20-12)18(23)15-5-3-4-6-17(15)22/h3-11,20,22H,1H2,2H3/b16-11+
AuxInfo	1/0/N:18,19,1,2,3,6,4,5,7,8,16,14,9,11,10,13,12,17,15,20,21,24,23,22,25/E:(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;s13;s13;s9w13;s10;d14;;s14;s15s17s20;d15;d17;s12;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s19;s19;s20;s24;/rC:3.0997,3.0414,0;3.104,4.0414,0;2.2343,2.5401,0;-2.9155,-1.433,0;-2.7319,.2922,0;2.2342,4.5452,0;-3.9151,-1.3266,0;-3.7315,.3986,0;-2.329,-.623,0;1.3645,3.0439,0;-4.3281,-.4103,0;1.36,4.0491,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;.4993,2.5426,0;1.5883,-.8097,0;-5.9114,-1.1127,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.3675,3.0413,0;.4947,4.5503,0;-5.3225,-.3044,0;3.5323,2.7908,0;3.5377,4.2902,0;2.2344,2.0401,0;-2.7121,-1.8898,0;-2.4369,.6959,0;2.2364,5.0452,0;-4.2083,-1.7316,0;-3.9329,.8563,0;-.3861,-1.2653,0;2.0856,-.7581,0;1.3844,-1.2663,0;-5.5072,-1.4071,0;-6.3155,-.8183,0;-6.2058,-1.5168,0;1.789,1.1056,0;.4954,5.0503,0;
Duplicates	CHEMBL108031_t1;CHEMBL433434_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108031_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108031_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108031_t1.sdf