CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185938 (2527763)

Formula C₁₇H₁₅NO₃

MW 281.31

InChIKey JHSLXVCOWXYOCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 3.0117

PSA 62.58

MR 80.8728

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.64308

PM7_Total_Energy_ev -3361.51396

PM7_Electronic_Energy_ev -22030.24813

PM7_Dipole_Debye 3.68432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 312.36

PM7_COSMO_Volue_cubic_ang 330.75

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 3.2926542056074766

OPENEYE_Name 3-(hydroxymethyl)-5-(2-quinolylmethoxy)phenol

SMILES c1ccc2c(c1)ccc(n2)COc3cc(cc(c3)O)CO

Canonical_SMILES OCc1cc(OCc2ccc3c(n2)cccc3)cc(c1)O

InChI 1/C17H15NO3/c19-10-12-7-15(20)9-16(8-12)21-11-14-6-5-13-3-1-2-4-17(13)18-14/h1-9,19-20H,10-11H2

InChI_3D 1S/C17H15NO3/c19-10-12-7-15(20)9-16(8-12)21-11-14-6-5-13-3-1-2-4-17(13)18-14/h1-9,19-20H,10-11H2

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9,16,17,11,10,15,13,14,12,18,20,19,21/rA:36nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3s4;d7s8;d5s10;s7d9;d8s9;s6;s11;s15;s12d15;s13;s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s19;s20;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;7.8212,.4731,0;6.0861,.4824,0;6.9616,1.9803,0;1.7371,0,0;6.9539,-.0248,0;1.7414,1.0089,0;7.8294,1.4731,0;6.0855,1.4875,0;3.4848,1.0014,0;6.95,-1.0248,0;4.3535,1.4968,0;2.6125,1.5125,0;8.6988,1.9672,0;6.9461,-2.0248,0;5.2222,1.9921,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;8.2528,.2208,0;5.6525,.2334,0;6.9657,2.4803,0;7.45,-1.0268,0;6.45,-1.0229,0;4.1058,1.9311,0;4.6012,1.0624,0;8.7022,2.4672,0;7.3782,-2.2765,0;

Duplicates CHEMBL5185938

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185938.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185938.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185938.sdf

Formula	C₁₇H₁₅NO₃
MW	281.31
InChIKey	JHSLXVCOWXYOCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	3.0117
PSA	62.58
MR	80.8728
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.64308
PM7_Total_Energy_ev	-3361.51396
PM7_Electronic_Energy_ev	-22030.24813
PM7_Dipole_Debye	3.68432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	312.36
PM7_COSMO_Volue_cubic_ang	330.75
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	3.2926542056074766
OPENEYE_Name	3-(hydroxymethyl)-5-(2-quinolylmethoxy)phenol
SMILES	c1ccc2c(c1)ccc(n2)COc3cc(cc(c3)O)CO
Canonical_SMILES	OCc1cc(OCc2ccc3c(n2)cccc3)cc(c1)O
InChI	1/C17H15NO3/c19-10-12-7-15(20)9-16(8-12)21-11-14-6-5-13-3-1-2-4-17(13)18-14/h1-9,19-20H,10-11H2
InChI_3D	1S/C17H15NO3/c19-10-12-7-15(20)9-16(8-12)21-11-14-6-5-13-3-1-2-4-17(13)18-14/h1-9,19-20H,10-11H2
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9,16,17,11,10,15,13,14,12,18,20,19,21/rA:36nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3s4;d7s8;d5s10;s7d9;d8s9;s6;s11;s15;s12d15;s13;s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s19;s20;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;7.8212,.4731,0;6.0861,.4824,0;6.9616,1.9803,0;1.7371,0,0;6.9539,-.0248,0;1.7414,1.0089,0;7.8294,1.4731,0;6.0855,1.4875,0;3.4848,1.0014,0;6.95,-1.0248,0;4.3535,1.4968,0;2.6125,1.5125,0;8.6988,1.9672,0;6.9461,-2.0248,0;5.2222,1.9921,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;8.2528,.2208,0;5.6525,.2334,0;6.9657,2.4803,0;7.45,-1.0268,0;6.45,-1.0229,0;4.1058,1.9311,0;4.6012,1.0624,0;8.7022,2.4672,0;7.3782,-2.2765,0;
Duplicates	CHEMBL5185938
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185938.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185938.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185938.sdf