CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112187_p0 (13341)

Formula C₁₉H₂₄N₂O₃

MW 328.41

InChIKey NZHJHACWXBHOIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 2.6721

PSA 56.17

MR 97.9576

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.00649

PM7_Total_Energy_ev -3914.84355

PM7_Electronic_Energy_ev -30925.35266

PM7_Dipole_Debye 2.59598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.587

PM7_LUMO_Energy_ev -0.168

PM7_COSMO_Area_square_ang 350.82

PM7_COSMO_Volue_cubic_ang 407.58

PM7_Electron_Affinity_ev 0.168

PM7_Ionization_Energy_ev 7.587

PM7_Energy_Gap_ev 7.419

PM7_Global_Hardness_ev 3.7095

PM7_Global_Softness_ev 0.2695781102574471

PM7_Chemical_Potential_ev -3.8775

PM7_Electronigativity_ev 3.8775

PM7_Back_Donation_Energy_ev -0.927375

PM7_Electrophilicity_ev 2.026554286291953

OPENEYE_Name 2-[2-hydroxyethyl(3-phenoxazin-10-ylpropyl)amino]ethanol

SMILES c1ccc2c(c1)N(c3ccccc3O2)CCCN(CCO)CCO

Canonical_SMILES OCCN(CCO)CCCN1c2ccccc2Oc2c1cccc2

InChI 1/C19H24N2O3/c22-14-12-20(13-15-23)10-5-11-21-16-6-1-3-8-18(16)24-19-9-4-2-7-17(19)21/h1-4,6-9,22-23H,5,10-15H2

InChI_3D 1S/C19H24N2O3/c22-14-12-20(13-15-23)10-5-11-21-16-6-1-3-8-18(16)24-19-9-4-2-7-17(19)21/h1-4,6-9,22-23H,5,10-15H2

AuxInfo 1/0/N:1,2,3,4,13,5,6,7,8,15,14,16,17,18,19,9,10,11,12,21,20,23,24,22/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(22,23)/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s13;;;s16;s17;s9s10s14;s15s16s17;s11s12;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;1.7232,5.0044,0;3.4552,5.009,0;.8558,5.5021,0;4.3199,5.5113,0;2.6012,.5067,0;2.5905,4.5067,0;2.6038,-1.5046,0;-.0116,5.9997,0;5.1846,6.0136,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;1.972,5.438,0;1.4743,4.5707,0;3.7064,4.5767,0;3.204,5.4413,0;.607,5.0684,0;1.1046,5.9357,0;4.0687,5.9437,0;4.571,5.079,0;-.4439,5.7486,0;5.1832,6.5136,0;

Duplicates CHEMBL112187_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112187_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112187_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112187_p0.sdf

Formula	C₁₉H₂₄N₂O₃
MW	328.41
InChIKey	NZHJHACWXBHOIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	2.6721
PSA	56.17
MR	97.9576
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.00649
PM7_Total_Energy_ev	-3914.84355
PM7_Electronic_Energy_ev	-30925.35266
PM7_Dipole_Debye	2.59598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.587
PM7_LUMO_Energy_ev	-0.168
PM7_COSMO_Area_square_ang	350.82
PM7_COSMO_Volue_cubic_ang	407.58
PM7_Electron_Affinity_ev	0.168
PM7_Ionization_Energy_ev	7.587
PM7_Energy_Gap_ev	7.419
PM7_Global_Hardness_ev	3.7095
PM7_Global_Softness_ev	0.2695781102574471
PM7_Chemical_Potential_ev	-3.8775
PM7_Electronigativity_ev	3.8775
PM7_Back_Donation_Energy_ev	-0.927375
PM7_Electrophilicity_ev	2.026554286291953
OPENEYE_Name	2-[2-hydroxyethyl(3-phenoxazin-10-ylpropyl)amino]ethanol
SMILES	c1ccc2c(c1)N(c3ccccc3O2)CCCN(CCO)CCO
Canonical_SMILES	OCCN(CCO)CCCN1c2ccccc2Oc2c1cccc2
InChI	1/C19H24N2O3/c22-14-12-20(13-15-23)10-5-11-21-16-6-1-3-8-18(16)24-19-9-4-2-7-17(19)21/h1-4,6-9,22-23H,5,10-15H2
InChI_3D	1S/C19H24N2O3/c22-14-12-20(13-15-23)10-5-11-21-16-6-1-3-8-18(16)24-19-9-4-2-7-17(19)21/h1-4,6-9,22-23H,5,10-15H2
AuxInfo	1/0/N:1,2,3,4,13,5,6,7,8,15,14,16,17,18,19,9,10,11,12,21,20,23,24,22/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(22,23)/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s13;;;s16;s17;s9s10s14;s15s16s17;s11s12;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;1.7232,5.0044,0;3.4552,5.009,0;.8558,5.5021,0;4.3199,5.5113,0;2.6012,.5067,0;2.5905,4.5067,0;2.6038,-1.5046,0;-.0116,5.9997,0;5.1846,6.0136,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;1.972,5.438,0;1.4743,4.5707,0;3.7064,4.5767,0;3.204,5.4413,0;.607,5.0684,0;1.1046,5.9357,0;4.0687,5.9437,0;4.571,5.079,0;-.4439,5.7486,0;5.1832,6.5136,0;
Duplicates	CHEMBL112187_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112187_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112187_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112187_p0.sdf