CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103038_p0 (3149)

Formula C₁₅H₁₇NO₂

MW 243.3

InChIKey MGLZJRBLFAQUIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.821

PSA 52.49

MR 72.3567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.5867

PM7_Total_Energy_ev -2848.2427

PM7_Electronic_Energy_ev -17926.40366

PM7_Dipole_Debye 2.73309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 292.93

PM7_COSMO_Volue_cubic_ang 309.65

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 2.2728797696997063

OPENEYE_Name 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol

SMILES c1ccc(c(c1)CNCCc2ccc(cc2)O)O

Canonical_SMILES Oc1ccc(cc1)CCNCc1ccccc1O

InChI 1/C15H17NO2/c17-14-7-5-12(6-8-14)9-10-16-11-13-3-1-2-4-15(13)18/h1-8,16-18H,9-11H2

InChI_3D 1S/C15H17NO2/c17-14-7-5-12(6-8-14)9-10-16-11-13-3-1-2-4-15(13)18/h1-8,16-18H,9-11H2

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,13,15,14,9,10,11,12,16,17,18/E:(5,6)(7,8)/rA:35nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;s9;s10;s13;s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7453,5.9976,0;3.4803,5.9925,0;-.8675,1.5027,0;1.7483,7.0028,0;3.4833,6.9977,0;2.6113,5.4976,0;.8675,1.5027,0;2.6173,7.508,0;0,2.0104,0;2.6084,4.4976,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;2.6202,8.508,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3119,5.7483,0;3.9122,5.7406,0;-1.3012,1.7514,0;1.3153,7.2528,0;3.9178,7.2451,0;3.1084,4.4961,0;2.1084,4.4991,0;1.4863,2.4339,0;1.9837,1.5664,0;3.1054,3.4961,0;2.1054,3.4991,0;3.0348,2.2463,0;2.188,8.7592,0;-.433,3.2604,0;

Duplicates CHEMBL103038_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103038_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103038_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103038_p0.sdf

Formula	C₁₅H₁₇NO₂
MW	243.3
InChIKey	MGLZJRBLFAQUIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.821
PSA	52.49
MR	72.3567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.5867
PM7_Total_Energy_ev	-2848.2427
PM7_Electronic_Energy_ev	-17926.40366
PM7_Dipole_Debye	2.73309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	292.93
PM7_COSMO_Volue_cubic_ang	309.65
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	2.2728797696997063
OPENEYE_Name	2-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
SMILES	c1ccc(c(c1)CNCCc2ccc(cc2)O)O
Canonical_SMILES	Oc1ccc(cc1)CCNCc1ccccc1O
InChI	1/C15H17NO2/c17-14-7-5-12(6-8-14)9-10-16-11-13-3-1-2-4-15(13)18/h1-8,16-18H,9-11H2
InChI_3D	1S/C15H17NO2/c17-14-7-5-12(6-8-14)9-10-16-11-13-3-1-2-4-15(13)18/h1-8,16-18H,9-11H2
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,13,15,14,9,10,11,12,16,17,18/E:(5,6)(7,8)/rA:35nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;s9;s10;s13;s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7453,5.9976,0;3.4803,5.9925,0;-.8675,1.5027,0;1.7483,7.0028,0;3.4833,6.9977,0;2.6113,5.4976,0;.8675,1.5027,0;2.6173,7.508,0;0,2.0104,0;2.6084,4.4976,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;2.6202,8.508,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3119,5.7483,0;3.9122,5.7406,0;-1.3012,1.7514,0;1.3153,7.2528,0;3.9178,7.2451,0;3.1084,4.4961,0;2.1084,4.4991,0;1.4863,2.4339,0;1.9837,1.5664,0;3.1054,3.4961,0;2.1054,3.4991,0;3.0348,2.2463,0;2.188,8.7592,0;-.433,3.2604,0;
Duplicates	CHEMBL103038_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103038_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103038_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103038_p0.sdf