CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199640_t0 (2542623)

Formula C₁₅H₁₅NO₃

MW 257.29

InChIKey UXKRAHDTHMACIN-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.9312

PSA 73.58

MR 75.449

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.59665

PM7_Total_Energy_ev -3116.242

PM7_Electronic_Energy_ev -19492.34388

PM7_Dipole_Debye 3.96332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 294.39

PM7_COSMO_Volue_cubic_ang 309.56

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.936

PM7_Global_Hardness_ev 3.968

PM7_Global_Softness_ev 0.25201612903225806

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -0.992

PM7_Electrophilicity_ev 2.758699722782258

OPENEYE_Name 4-[(~{E})-2-(6-ethyl-5-hydroxy-2-pyridyl)vinyl]benzene-1,2-diol

SMILES c1cc(c(cc1C=Cc2ccc(c(n2)CC)O)O)O

Canonical_SMILES CCc1nc(/C=C/c2ccc(c(c2)O)O)ccc1O

InChI 1/C15H15NO3/c1-2-12-13(17)8-6-11(16-12)5-3-10-4-7-14(18)15(19)9-10/h3-9,17-19H,2H2,1H3

InChI_3D 1S/C15H15NO3/c1-2-12-13(17)8-6-11(16-12)5-3-10-4-7-14(18)15(19)9-10/h3-9,17-19H,2H2,1H3/b5-3+

AuxInfo 1/0/N:14,15,12,1,13,4,2,3,5,6,10,11,8,7,9,16,18,17,19/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s2;s3;s5d7;s4;d8;s6;s10w12;;s11s14;d10s11;s7;s8;s9;s1;s2;s3;s4;s5;s12;s13;s14;s14;s14;s15;s15;s17;s18;s19;/rC:-4.3323,1.4937,0;-5.202,1.9874,0;;-.8675,.4975,0;-3.4715,3.0002,0;-3.467,1.995,0;-5.2064,2.9926,0;.8675,.4975,0;-4.3412,3.5041,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-1.735,2.0001,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;-6.0761,3.4862,0;1.7328,-.0038,0;-4.3456,4.5041,0;-4.3301,.9937,0;-5.6336,1.7349,0;0,-.5,0;-1.3001,.2469,0;-3.0388,3.2509,0;-2.5981,.9976,0;-1.7365,2.5001,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.4863,2.4339,0;1.9837,1.5664,0;-6.5073,3.233,0;2.1662,.2456,0;-4.7797,4.7522,0;

Duplicates CHEMBL5199640_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t0.sdf

Formula	C₁₅H₁₅NO₃
MW	257.29
InChIKey	UXKRAHDTHMACIN-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.9312
PSA	73.58
MR	75.449
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.59665
PM7_Total_Energy_ev	-3116.242
PM7_Electronic_Energy_ev	-19492.34388
PM7_Dipole_Debye	3.96332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	294.39
PM7_COSMO_Volue_cubic_ang	309.56
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.936
PM7_Global_Hardness_ev	3.968
PM7_Global_Softness_ev	0.25201612903225806
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-0.992
PM7_Electrophilicity_ev	2.758699722782258
OPENEYE_Name	4-[(~{E})-2-(6-ethyl-5-hydroxy-2-pyridyl)vinyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C=Cc2ccc(c(n2)CC)O)O)O
Canonical_SMILES	CCc1nc(/C=C/c2ccc(c(c2)O)O)ccc1O
InChI	1/C15H15NO3/c1-2-12-13(17)8-6-11(16-12)5-3-10-4-7-14(18)15(19)9-10/h3-9,17-19H,2H2,1H3
InChI_3D	1S/C15H15NO3/c1-2-12-13(17)8-6-11(16-12)5-3-10-4-7-14(18)15(19)9-10/h3-9,17-19H,2H2,1H3/b5-3+
AuxInfo	1/0/N:14,15,12,1,13,4,2,3,5,6,10,11,8,7,9,16,18,17,19/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s2;s3;s5d7;s4;d8;s6;s10w12;;s11s14;d10s11;s7;s8;s9;s1;s2;s3;s4;s5;s12;s13;s14;s14;s14;s15;s15;s17;s18;s19;/rC:-4.3323,1.4937,0;-5.202,1.9874,0;;-.8675,.4975,0;-3.4715,3.0002,0;-3.467,1.995,0;-5.2064,2.9926,0;.8675,.4975,0;-4.3412,3.5041,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-1.735,2.0001,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;-6.0761,3.4862,0;1.7328,-.0038,0;-4.3456,4.5041,0;-4.3301,.9937,0;-5.6336,1.7349,0;0,-.5,0;-1.3001,.2469,0;-3.0388,3.2509,0;-2.5981,.9976,0;-1.7365,2.5001,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.4863,2.4339,0;1.9837,1.5664,0;-6.5073,3.233,0;2.1662,.2456,0;-4.7797,4.7522,0;
Duplicates	CHEMBL5199640_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199640_t0.sdf