CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111538_t1 (12579)

Formula C₁₆H₁₆N₂O₄

MW 300.31

InChIKey ODKPGKZACAWLDA-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 1.6397

PSA 81.28

MR 81.9827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.18448

PM7_Total_Energy_ev -3732.94101

PM7_Electronic_Energy_ev -24973.84202

PM7_Dipole_Debye 4.43779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -1.286

PM7_COSMO_Area_square_ang 332.44

PM7_COSMO_Volue_cubic_ang 355.98

PM7_Electron_Affinity_ev 1.286

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -5.473

PM7_Electronigativity_ev 5.473

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 3.5769917602101744

OPENEYE_Name 2-methoxyethyl (~{E})-3-(6-oxo-3-phenyl-1~{H}-pyridazin-4-yl)prop-2-enoate

SMILES c1ccc(cc1)c2c(cc(=O)[nH]n2)C=CC(=O)OCCOC

Canonical_SMILES COCCOC(=O)/C=C/c1cc(=O)[nH]nc1c1ccccc1

InChI 1/C16H16N2O4/c1-21-9-10-22-15(20)8-7-13-11-14(19)17-18-16(13)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H16N2O4/c1-21-9-10-22-15(20)8-7-13-11-14(19)17-18-16(13)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,17,19)/b8-7+

AuxInfo 1/1/N:14,1,2,3,4,5,11,12,16,15,6,7,8,10,13,9,18,17,20,19,22,21/E:(3,4)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s7s8;s6;s8;w11;s12;;;s15;d9;s10s17;d13;d10;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s11;s12;s14;s14;s14;s15;s15;s16;s16;s18;/rC:4.9888,-1.8847,0;4.1235,-2.386,0;4.9931,-.8847,0;3.2537,-1.8822,0;4.1233,-.3809,0;;3.2491,-.8771,0;.8674,-.4976,0;1.7348,0,0;0,1.0051,0;.8674,-1.4976,0;.0014,-1.9976,0;.0014,-2.9976,0;-.8647,-7.4976,0;-.8647,-4.4976,0;-.8647,-5.4976,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-3.4976,0;-.8675,1.5026,0;-.8647,-3.4976,0;-.8647,-6.4976,0;5.4215,-2.1353,0;4.1235,-2.886,0;5.4268,-.6359,0;2.8211,-2.1329,0;4.1254,.1191,0;-.4327,-.2506,0;1.3004,-1.7476,0;-.4316,-1.7476,0;-.3647,-7.4976,0;-1.3647,-7.4976,0;-.8647,-7.9976,0;-1.3647,-4.4976,0;-.3647,-4.4976,0;-.3647,-5.4976,0;-1.3647,-5.4976,0;.8674,2.0126,0;

Duplicates CHEMBL111538_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111538_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111538_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111538_t1.sdf

Formula	C₁₆H₁₆N₂O₄
MW	300.31
InChIKey	ODKPGKZACAWLDA-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	1.6397
PSA	81.28
MR	81.9827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.18448
PM7_Total_Energy_ev	-3732.94101
PM7_Electronic_Energy_ev	-24973.84202
PM7_Dipole_Debye	4.43779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-1.286
PM7_COSMO_Area_square_ang	332.44
PM7_COSMO_Volue_cubic_ang	355.98
PM7_Electron_Affinity_ev	1.286
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-5.473
PM7_Electronigativity_ev	5.473
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	3.5769917602101744
OPENEYE_Name	2-methoxyethyl (~{E})-3-(6-oxo-3-phenyl-1~{H}-pyridazin-4-yl)prop-2-enoate
SMILES	c1ccc(cc1)c2c(cc(=O)[nH]n2)C=CC(=O)OCCOC
Canonical_SMILES	COCCOC(=O)/C=C/c1cc(=O)[nH]nc1c1ccccc1
InChI	1/C16H16N2O4/c1-21-9-10-22-15(20)8-7-13-11-14(19)17-18-16(13)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H16N2O4/c1-21-9-10-22-15(20)8-7-13-11-14(19)17-18-16(13)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,17,19)/b8-7+
AuxInfo	1/1/N:14,1,2,3,4,5,11,12,16,15,6,7,8,10,13,9,18,17,20,19,22,21/E:(3,4)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s7s8;s6;s8;w11;s12;;;s15;d9;s10s17;d13;d10;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s11;s12;s14;s14;s14;s15;s15;s16;s16;s18;/rC:4.9888,-1.8847,0;4.1235,-2.386,0;4.9931,-.8847,0;3.2537,-1.8822,0;4.1233,-.3809,0;;3.2491,-.8771,0;.8674,-.4976,0;1.7348,0,0;0,1.0051,0;.8674,-1.4976,0;.0014,-1.9976,0;.0014,-2.9976,0;-.8647,-7.4976,0;-.8647,-4.4976,0;-.8647,-5.4976,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-3.4976,0;-.8675,1.5026,0;-.8647,-3.4976,0;-.8647,-6.4976,0;5.4215,-2.1353,0;4.1235,-2.886,0;5.4268,-.6359,0;2.8211,-2.1329,0;4.1254,.1191,0;-.4327,-.2506,0;1.3004,-1.7476,0;-.4316,-1.7476,0;-.3647,-7.4976,0;-1.3647,-7.4976,0;-.8647,-7.9976,0;-1.3647,-4.4976,0;-.3647,-4.4976,0;-.3647,-5.4976,0;-1.3647,-5.4976,0;.8674,2.0126,0;
Duplicates	CHEMBL111538_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111538_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111538_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111538_t1.sdf