CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109077_t1 (9731)

Formula C₁₈H₁₄N₂O₄

MW 322.32

InChIKey LPNRQIJXZPRLJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 0.5152

PSA 95.32

MR 90.0502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.15132

PM7_Total_Energy_ev -3951.21792

PM7_Electronic_Energy_ev -27766.89033

PM7_Dipole_Debye 3.62558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 329.05

PM7_COSMO_Volue_cubic_ang 366.56

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 7.408

PM7_Global_Hardness_ev 3.704

PM7_Global_Softness_ev 0.26997840172786175

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -0.926

PM7_Electrophilicity_ev 3.1361231101511877

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

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

Canonical_SMILES Oc1ccc(cc1)/C=c/1c(=C)[nH]n(c1=O)C(=O)c1ccccc1O

InChI 1/C18H14N2O4/c1-11-15(10-12-6-8-13(21)9-7-12)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,19,21-22H,1H2

InChI_3D 1S/C18H14N2O4/c1-11-15(10-12-6-8-13(21)9-7-12)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,19,21-22H,1H2/b15-10+

AuxInfo 1/0/N:18,1,2,3,6,4,5,7,8,16,14,9,11,10,13,12,17,15,19,20,23,24,22,21/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;s13;s13;s9w13;s10;d14;s14;s15s17s19;d15;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s23;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;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.3675,3.0413,0;-5.3225,-.3044,0;.4947,4.5503,0;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;1.789,1.1056,0;-5.6169,-.7086,0;.4954,5.0503,0;

Duplicates CHEMBL109077_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109077_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109077_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109077_t1.sdf

Formula	C₁₈H₁₄N₂O₄
MW	322.32
InChIKey	LPNRQIJXZPRLJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	0.5152
PSA	95.32
MR	90.0502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.15132
PM7_Total_Energy_ev	-3951.21792
PM7_Electronic_Energy_ev	-27766.89033
PM7_Dipole_Debye	3.62558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	329.05
PM7_COSMO_Volue_cubic_ang	366.56
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	7.408
PM7_Global_Hardness_ev	3.704
PM7_Global_Softness_ev	0.26997840172786175
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-0.926
PM7_Electrophilicity_ev	3.1361231101511877
OPENEYE_Name	(4~{E})-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylene]-5-methylene-pyrazolidin-3-one
SMILES	c1ccc(c(c1)C(=O)n2c(=O)c(=Cc3ccc(cc3)O)c(=C)[nH]2)O
Canonical_SMILES	Oc1ccc(cc1)/C=c/1c(=C)[nH]n(c1=O)C(=O)c1ccccc1O
InChI	1/C18H14N2O4/c1-11-15(10-12-6-8-13(21)9-7-12)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,19,21-22H,1H2
InChI_3D	1S/C18H14N2O4/c1-11-15(10-12-6-8-13(21)9-7-12)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,19,21-22H,1H2/b15-10+
AuxInfo	1/0/N:18,1,2,3,6,4,5,7,8,16,14,9,11,10,13,12,17,15,19,20,23,24,22,21/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;s13;s13;s9w13;s10;d14;s14;s15s17s19;d15;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s23;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;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.3675,3.0413,0;-5.3225,-.3044,0;.4947,4.5503,0;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;1.789,1.1056,0;-5.6169,-.7086,0;.4954,5.0503,0;
Duplicates	CHEMBL109077_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109077_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109077_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109077_t1.sdf