CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192319_t1 (2534695)

Formula C₁₁H₉N₂O₄

MW 233.2

InChIKey MJNVRIFFFRUMJB-VFKIYYGRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 0.8724

PSA 84.32

MR 59.841

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.89552

PM7_Total_Energy_ev -3026.32586

PM7_Electronic_Energy_ev -17147.71284

PM7_Dipole_Debye 18.78338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.435

PM7_LUMO_Energy_ev 2.138

PM7_COSMO_Area_square_ang 247.89

PM7_COSMO_Volue_cubic_ang 256.7

PM7_Electron_Affinity_ev -2.138

PM7_Ionization_Energy_ev 5.435

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -1.6485

PM7_Electronigativity_ev 1.6485

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 0.3588475174963687

OPENEYE_Name 2-(4-methoxyphenyl)-3-oxo-1~{H}-pyrazole-5-carboxylate

SMILES c1cc(ccc1n2c(=O)cc([nH]2)C(=O)[O-])OC

Canonical_SMILES COc1ccc(cc1)n1[nH]c(cc1=O)C(=O)O

InChI 1/C11H10N2O4/c1-17-8-4-2-7(3-5-8)13-10(14)6-9(12-13)11(15)16/h2-6,12H,1H3,(H,15,16)/p-1/fC11H9N2O4/q-1

InChI_3D 1S/C11H10N2O4/c1-17-8-4-2-7(3-5-8)13-10(14)6-9(12-13)11(15)16/h2-6,12H,1H3,(H,15,16)

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,8,9,10,12,13,15,14,16,17/E:(2,3)(4,5)(15,16)/F:m/E:m/rA:26nCCCCCCCCCCCNNOOO-OHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;;s8;s6s9s12;d10;d9;s10;s7s11;s1;s2;s3;s4;s5;s11;s11;s11;s12;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;;.4993,2.5426,0;.4962,4.553,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-.3721,6.0517,0;1.3133,.9518,0;.5008,1.5426,0;1.1805,-1.7228,0;-1.2577,1.2604,0;2.583,-.7064,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;-.6215,5.6183,0;-.1228,6.4851,0;-.8055,6.301,0;1.789,1.1056,0;

Duplicates CHEMBL5192319_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192319_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192319_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192319_t1.sdf

Formula	C₁₁H₉N₂O₄
MW	233.2
InChIKey	MJNVRIFFFRUMJB-VFKIYYGRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	0.8724
PSA	84.32
MR	59.841
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.89552
PM7_Total_Energy_ev	-3026.32586
PM7_Electronic_Energy_ev	-17147.71284
PM7_Dipole_Debye	18.78338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.435
PM7_LUMO_Energy_ev	2.138
PM7_COSMO_Area_square_ang	247.89
PM7_COSMO_Volue_cubic_ang	256.7
PM7_Electron_Affinity_ev	-2.138
PM7_Ionization_Energy_ev	5.435
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-1.6485
PM7_Electronigativity_ev	1.6485
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	0.3588475174963687
OPENEYE_Name	2-(4-methoxyphenyl)-3-oxo-1~{H}-pyrazole-5-carboxylate
SMILES	c1cc(ccc1n2c(=O)cc([nH]2)C(=O)[O-])OC
Canonical_SMILES	COc1ccc(cc1)n1[nH]c(cc1=O)C(=O)O
InChI	1/C11H10N2O4/c1-17-8-4-2-7(3-5-8)13-10(14)6-9(12-13)11(15)16/h2-6,12H,1H3,(H,15,16)/p-1/fC11H9N2O4/q-1
InChI_3D	1S/C11H10N2O4/c1-17-8-4-2-7(3-5-8)13-10(14)6-9(12-13)11(15)16/h2-6,12H,1H3,(H,15,16)
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,8,9,10,12,13,15,14,16,17/E:(2,3)(4,5)(15,16)/F:m/E:m/rA:26nCCCCCCCCCCCNNOOO-OHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;;s8;s6s9s12;d10;d9;s10;s7s11;s1;s2;s3;s4;s5;s11;s11;s11;s12;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;;.4993,2.5426,0;.4962,4.553,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-.3721,6.0517,0;1.3133,.9518,0;.5008,1.5426,0;1.1805,-1.7228,0;-1.2577,1.2604,0;2.583,-.7064,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;-.6215,5.6183,0;-.1228,6.4851,0;-.8055,6.301,0;1.789,1.1056,0;
Duplicates	CHEMBL5192319_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192319_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192319_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192319_t1.sdf