CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110315_t0 (11148)

Formula C₁₈H₁₃N₃O₅

MW 351.32

InChIKey IETVLFYBRBRYJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.5304

PSA 119.63

MR 101.842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.65704

PM7_Total_Energy_ev -4416.5673

PM7_Electronic_Energy_ev -31499.93705

PM7_Dipole_Debye 4.89911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev -1.735

PM7_COSMO_Area_square_ang 345.12

PM7_COSMO_Volue_cubic_ang 391.5

PM7_Electron_Affinity_ev 1.735

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -5.677

PM7_Electronigativity_ev 5.677

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 4.087814434297311

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

SMILES c1ccc(c(c1)C(=O)N2C(=O)C(=Cc3ccc(cc3)[N+](=O)[O-])C(=N2)C)O

Canonical_SMILES CC1=NN(C(=O)/C/1=C/c1ccc(cc1)[N](=O)O)C(=O)c1ccccc1O

InChI 1/C18H13N3O5/c1-11-15(10-12-6-8-13(9-7-12)21(25)26)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,22H,1H3

InChI_3D 1S/C18H14N3O5/c1-11-15(10-12-6-8-13(9-7-12)21(25)26)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,22H,1H3,(H,25,26)/b15-10+

AuxInfo 1/0/N:18,1,2,3,8,4,5,6,7,16,14,9,11,10,13,12,17,15,19,20,21,26,24,23,22,25/E:(6,7)(8,9)(25,26)/CRV:21.5/rA:39nCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;s13;s13;s9w13;s10;s14;d14;s15s17s19;s11;s21;d15;d17;d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s18;s26;/rC:1.9353,3.8867,0;2.885,4.1999,0;1.726,2.9088,0;-.4704,-3.2144,0;1.1156,-2.5108,0;-.0627,-4.1333,0;1.5232,-3.4297,0;3.633,3.5285,0;.1208,-2.4079,0;2.4741,2.2373,0;.9361,-4.2455,0;3.4314,2.5438,0;;-.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;1.3417,-5.1596,0;.7528,-5.9679,0;1.5883,-.8097,0;3.007,.5893,0;2.3361,-5.2655,0;4.1755,1.8758,0;1.5632,4.2207,0;2.9875,4.6893,0;1.2505,2.7542,0;-.9675,-3.1608,0;1.4094,-2.1063,0;-.3583,-4.5365,0;2.0206,-3.4811,0;4.1078,3.6851,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;4.6508,2.031,0;

Duplicates CHEMBL110315_t0;CHEMBL110315_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110315_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110315_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110315_t0.sdf

Formula	C₁₈H₁₃N₃O₅
MW	351.32
InChIKey	IETVLFYBRBRYJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.5304
PSA	119.63
MR	101.842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.65704
PM7_Total_Energy_ev	-4416.5673
PM7_Electronic_Energy_ev	-31499.93705
PM7_Dipole_Debye	4.89911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	-1.735
PM7_COSMO_Area_square_ang	345.12
PM7_COSMO_Volue_cubic_ang	391.5
PM7_Electron_Affinity_ev	1.735
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-5.677
PM7_Electronigativity_ev	5.677
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	4.087814434297311
OPENEYE_Name	(4~{E})-2-(2-hydroxybenzoyl)-5-methyl-4-[(4-nitrophenyl)methylene]pyrazol-3-one
SMILES	c1ccc(c(c1)C(=O)N2C(=O)C(=Cc3ccc(cc3)[N+](=O)[O-])C(=N2)C)O
Canonical_SMILES	CC1=NN(C(=O)/C/1=C/c1ccc(cc1)[N](=O)O)C(=O)c1ccccc1O
InChI	1/C18H13N3O5/c1-11-15(10-12-6-8-13(9-7-12)21(25)26)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,22H,1H3
InChI_3D	1S/C18H14N3O5/c1-11-15(10-12-6-8-13(9-7-12)21(25)26)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,22H,1H3,(H,25,26)/b15-10+
AuxInfo	1/0/N:18,1,2,3,8,4,5,6,7,16,14,9,11,10,13,12,17,15,19,20,21,26,24,23,22,25/E:(6,7)(8,9)(25,26)/CRV:21.5/rA:39nCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;s13;s13;s9w13;s10;s14;d14;s15s17s19;s11;s21;d15;d17;d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s18;s26;/rC:1.9353,3.8867,0;2.885,4.1999,0;1.726,2.9088,0;-.4704,-3.2144,0;1.1156,-2.5108,0;-.0627,-4.1333,0;1.5232,-3.4297,0;3.633,3.5285,0;.1208,-2.4079,0;2.4741,2.2373,0;.9361,-4.2455,0;3.4314,2.5438,0;;-.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;1.3417,-5.1596,0;.7528,-5.9679,0;1.5883,-.8097,0;3.007,.5893,0;2.3361,-5.2655,0;4.1755,1.8758,0;1.5632,4.2207,0;2.9875,4.6893,0;1.2505,2.7542,0;-.9675,-3.1608,0;1.4094,-2.1063,0;-.3583,-4.5365,0;2.0206,-3.4811,0;4.1078,3.6851,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;4.6508,2.031,0;
Duplicates	CHEMBL110315_t0;CHEMBL110315_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110315_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110315_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110315_t0.sdf