CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101286 (1370)

Formula C₁₈H₁₄N₂O₃

MW 306.32

InChIKey PKYREBDGJZHJCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.4489

PSA 57.26

MR 88.57

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.09743

PM7_Total_Energy_ev -3655.89796

PM7_Electronic_Energy_ev -26356.87536

PM7_Dipole_Debye 6.38913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 314.74

PM7_COSMO_Volue_cubic_ang 348.52

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 3.270085466770106

OPENEYE_Name 1-(4-methoxyphenyl)-3-methyl-chromeno[3,4-d]pyrazol-4-one

SMILES c1ccc2c(c1)c3c(c(nn3c4ccc(cc4)OC)C)c(=O)o2

Canonical_SMILES COc1ccc(cc1)n1nc(c2c1c1ccccc1oc2=O)C

InChI 1/C18H14N2O3/c1-11-16-17(14-5-3-4-6-15(14)23-18(16)21)20(19-11)12-7-9-13(22-2)10-8-12/h3-10H,1-2H3

InChI_3D 1S/C18H14N2O3/c1-11-16-17(14-5-3-4-6-15(14)23-18(16)21)20(19-11)12-7-9-13(22-2)10-8-12/h3-10H,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,6,4,5,7,8,15,11,13,9,12,10,14,16,19,20,21,23,22/E:(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;;s4d5;d6s9;s7d8;s9d10;s10;s10;s15;;d15;s11s14s19;d16;s12s16;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;/rC:0,1.0056,0;;.8679,1.5134,0;.6689,3.5942,0;1.962,4.751,0;.8679,-.4978,0;-.0013,4.3433,0;1.2917,5.5002,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;1.7371,0,0;.3067,5.3001,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;-1.3389,5.8406,0;3.817,2.5999,0;2.814,2.4976,0;4.341,-.4975,0;2.6038,-.4989,0;-.3601,6.0454,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.5136,3.1189,0;2.4515,4.8527,0;.8677,-.9978,0;-.4904,4.2395,0;1.4492,5.9747,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;-1.2365,5.3512,0;-1.4413,6.33,0;-1.8283,5.7382,0;

Duplicates CHEMBL101286

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101286.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101286.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101286.sdf

Formula	C₁₈H₁₄N₂O₃
MW	306.32
InChIKey	PKYREBDGJZHJCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.4489
PSA	57.26
MR	88.57
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.09743
PM7_Total_Energy_ev	-3655.89796
PM7_Electronic_Energy_ev	-26356.87536
PM7_Dipole_Debye	6.38913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	314.74
PM7_COSMO_Volue_cubic_ang	348.52
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	3.270085466770106
OPENEYE_Name	1-(4-methoxyphenyl)-3-methyl-chromeno[3,4-d]pyrazol-4-one
SMILES	c1ccc2c(c1)c3c(c(nn3c4ccc(cc4)OC)C)c(=O)o2
Canonical_SMILES	COc1ccc(cc1)n1nc(c2c1c1ccccc1oc2=O)C
InChI	1/C18H14N2O3/c1-11-16-17(14-5-3-4-6-15(14)23-18(16)21)20(19-11)12-7-9-13(22-2)10-8-12/h3-10H,1-2H3
InChI_3D	1S/C18H14N2O3/c1-11-16-17(14-5-3-4-6-15(14)23-18(16)21)20(19-11)12-7-9-13(22-2)10-8-12/h3-10H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,6,4,5,7,8,15,11,13,9,12,10,14,16,19,20,21,23,22/E:(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;;s4d5;d6s9;s7d8;s9d10;s10;s10;s15;;d15;s11s14s19;d16;s12s16;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;/rC:0,1.0056,0;;.8679,1.5134,0;.6689,3.5942,0;1.962,4.751,0;.8679,-.4978,0;-.0013,4.3433,0;1.2917,5.5002,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;1.7371,0,0;.3067,5.3001,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;-1.3389,5.8406,0;3.817,2.5999,0;2.814,2.4976,0;4.341,-.4975,0;2.6038,-.4989,0;-.3601,6.0454,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.5136,3.1189,0;2.4515,4.8527,0;.8677,-.9978,0;-.4904,4.2395,0;1.4492,5.9747,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;-1.2365,5.3512,0;-1.4413,6.33,0;-1.8283,5.7382,0;
Duplicates	CHEMBL101286
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101286.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101286.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101286.sdf