CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103762 (3872)

Formula C₁₈H₁₄N₂O₃

MW 306.32

InChIKey JWLNZPAFZZODDD-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 -2.61789

PM7_Total_Energy_ev -3655.76781

PM7_Electronic_Energy_ev -27422.76418

PM7_Dipole_Debye 7.16786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 302.36

PM7_COSMO_Volue_cubic_ang 350.89

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 3.1507215349659177

OPENEYE_Name 1-(2-methoxyphenyl)-3-methyl-chromeno[3,4-d]pyrazol-4-one

SMILES c1ccc2c(c1)c3c(c(nn3c4ccccc4OC)C)c(=O)o2

Canonical_SMILES COc1ccccc1n1nc(c2c1c1ccccc1oc2=O)C

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

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

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,15,9,11,12,13,10,14,16,19,20,21,23,22/rA:37nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;;d6;d7s9;d8s11;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;-.0029,4.3383,0;;.3036,5.2902,0;.8679,1.5134,0;.6639,3.5931,0;.8679,-.4978,0;1.2868,5.499,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;1.7371,0,0;1.9636,4.7559,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;3.2511,5.9145,0;3.817,2.5999,0;2.814,2.4976,0;4.341,-.4975,0;2.6038,-.4989,0;2.9418,4.9635,0;-.4337,1.2543,0;-.492,4.2345,0;-.4327,-.2506,0;-.0315,5.6614,0;.8679,2.0134,0;.5086,3.1178,0;.8677,-.9978,0;1.44,5.9749,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;2.7756,6.0691,0;3.7266,5.7599,0;3.4057,6.39,0;

Duplicates CHEMBL103762

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103762.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103762.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103762.sdf

Formula	C₁₈H₁₄N₂O₃
MW	306.32
InChIKey	JWLNZPAFZZODDD-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	-2.61789
PM7_Total_Energy_ev	-3655.76781
PM7_Electronic_Energy_ev	-27422.76418
PM7_Dipole_Debye	7.16786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	302.36
PM7_COSMO_Volue_cubic_ang	350.89
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	3.1507215349659177
OPENEYE_Name	1-(2-methoxyphenyl)-3-methyl-chromeno[3,4-d]pyrazol-4-one
SMILES	c1ccc2c(c1)c3c(c(nn3c4ccccc4OC)C)c(=O)o2
Canonical_SMILES	COc1ccccc1n1nc(c2c1c1ccccc1oc2=O)C
InChI	1/C18H14N2O3/c1-11-16-17(12-7-3-5-9-14(12)23-18(16)21)20(19-11)13-8-4-6-10-15(13)22-2/h3-10H,1-2H3
InChI_3D	1S/C18H14N2O3/c1-11-16-17(12-7-3-5-9-14(12)23-18(16)21)20(19-11)13-8-4-6-10-15(13)22-2/h3-10H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,15,9,11,12,13,10,14,16,19,20,21,23,22/rA:37nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;;d6;d7s9;d8s11;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;-.0029,4.3383,0;;.3036,5.2902,0;.8679,1.5134,0;.6639,3.5931,0;.8679,-.4978,0;1.2868,5.499,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;1.7371,0,0;1.9636,4.7559,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;3.2511,5.9145,0;3.817,2.5999,0;2.814,2.4976,0;4.341,-.4975,0;2.6038,-.4989,0;2.9418,4.9635,0;-.4337,1.2543,0;-.492,4.2345,0;-.4327,-.2506,0;-.0315,5.6614,0;.8679,2.0134,0;.5086,3.1178,0;.8677,-.9978,0;1.44,5.9749,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;2.7756,6.0691,0;3.7266,5.7599,0;3.4057,6.39,0;
Duplicates	CHEMBL103762
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103762.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103762.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103762.sdf