CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106950_t1 (7380)

Formula C₁₇H₁₃N₃O₃

MW 307.31

InChIKey CABLPDYMBWXPSW-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 2.3885

PSA 94.55

MR 87.7599

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.13916

PM7_Total_Energy_ev -3706.4393

PM7_Electronic_Energy_ev -24521.9387

PM7_Dipole_Debye 7.15249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 326.52

PM7_COSMO_Volue_cubic_ang 347.46

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 3.2943241473397

OPENEYE_Name ~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]-6-oxo-1~{H}-pyridine-3-carboxamide

SMILES c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(=O)[nH]c3

Canonical_SMILES O=c1ccc(c[nH]1)C(=O)N/N=C/c1ccc(c2c1cccc2)O

InChI 1/C17H13N3O3/c21-15-7-5-11(13-3-1-2-4-14(13)15)10-19-20-17(23)12-6-8-16(22)18-9-12/h1-10,21H,(H,18,22)(H,20,23)/f/h18,20H

InChI_3D 1S/C17H13N3O3/c21-15-7-5-11(13-3-1-2-4-14(13)15)10-19-20-17(23)12-6-8-16(22)18-9-12/h1-10,21H,(H,18,22)(H,20,23)/b19-10+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,16,13,12,10,11,14,15,17,18,19,20,22,23,21/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;d6;;d3;d4s10;s6d9;d5s10;d7s11;s8;s13;s12;s9s15;w16;s17s19;d17;s14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s20;s22;/rC:6.9335,1.9944,0;7.8038,1.4904,0;6.0678,1.4928,0;7.8083,.4849,0;5.194,-1.0136,0;;6.065,-1.5165,0;-.8675,.4975,0;.8675,1.5027,0;6.063,.4912,0;6.9339,-.0117,0;.8675,.4975,0;5.1969,-.0088,0;6.9387,-1.0145,0;-.8675,1.5027,0;4.3316,.4925,0;1.7328,-.0038,0;0,2.0104,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;7.8054,-1.5133,0;-1.735,2.0001,0;6.9335,2.4944,0;8.2364,1.7411,0;5.6352,1.7436,0;8.241,.2343,0;4.7606,-1.263,0;0,-.5,0;6.0644,-2.0165,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3323,.9925,0;0,2.5104,0;2.6003,.995,0;8.2381,-1.2628,0;

Duplicates CHEMBL106950_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106950_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106950_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106950_t1.sdf

Formula	C₁₇H₁₃N₃O₃
MW	307.31
InChIKey	CABLPDYMBWXPSW-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	2.3885
PSA	94.55
MR	87.7599
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.13916
PM7_Total_Energy_ev	-3706.4393
PM7_Electronic_Energy_ev	-24521.9387
PM7_Dipole_Debye	7.15249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	326.52
PM7_COSMO_Volue_cubic_ang	347.46
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	3.2943241473397
OPENEYE_Name	~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]-6-oxo-1~{H}-pyridine-3-carboxamide
SMILES	c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(=O)[nH]c3
Canonical_SMILES	O=c1ccc(c[nH]1)C(=O)N/N=C/c1ccc(c2c1cccc2)O
InChI	1/C17H13N3O3/c21-15-7-5-11(13-3-1-2-4-14(13)15)10-19-20-17(23)12-6-8-16(22)18-9-12/h1-10,21H,(H,18,22)(H,20,23)/f/h18,20H
InChI_3D	1S/C17H13N3O3/c21-15-7-5-11(13-3-1-2-4-14(13)15)10-19-20-17(23)12-6-8-16(22)18-9-12/h1-10,21H,(H,18,22)(H,20,23)/b19-10+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,16,13,12,10,11,14,15,17,18,19,20,22,23,21/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;d6;;d3;d4s10;s6d9;d5s10;d7s11;s8;s13;s12;s9s15;w16;s17s19;d17;s14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s20;s22;/rC:6.9335,1.9944,0;7.8038,1.4904,0;6.0678,1.4928,0;7.8083,.4849,0;5.194,-1.0136,0;;6.065,-1.5165,0;-.8675,.4975,0;.8675,1.5027,0;6.063,.4912,0;6.9339,-.0117,0;.8675,.4975,0;5.1969,-.0088,0;6.9387,-1.0145,0;-.8675,1.5027,0;4.3316,.4925,0;1.7328,-.0038,0;0,2.0104,0;3.4648,-.0063,0;2.5995,.495,0;1.7313,-1.0038,0;7.8054,-1.5133,0;-1.735,2.0001,0;6.9335,2.4944,0;8.2364,1.7411,0;5.6352,1.7436,0;8.241,.2343,0;4.7606,-1.263,0;0,-.5,0;6.0644,-2.0165,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3323,.9925,0;0,2.5104,0;2.6003,.995,0;8.2381,-1.2628,0;
Duplicates	CHEMBL106950_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106950_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106950_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106950_t1.sdf