CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112187_p7 (13342)

Formula C₁₉H₂₅N₂O₃

MW 329.42

InChIKey NZHJHACWXBHOIZ-MSXQQNSENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 1.255

PSA 57.37

MR 99.2153

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.13302

PM7_Total_Energy_ev -3922.25079

PM7_Electronic_Energy_ev -34234.24378

PM7_Dipole_Debye 8.59171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.665

PM7_LUMO_Energy_ev -3.585

PM7_COSMO_Area_square_ang 313.11

PM7_COSMO_Volue_cubic_ang 406.13

PM7_Electron_Affinity_ev 3.585

PM7_Ionization_Energy_ev 10.665

PM7_Energy_Gap_ev 7.08

PM7_Global_Hardness_ev 3.54

PM7_Global_Softness_ev 0.2824858757062147

PM7_Chemical_Potential_ev -7.125

PM7_Electronigativity_ev 7.125

PM7_Back_Donation_Energy_ev -0.885

PM7_Electrophilicity_ev 7.170286016949152

OPENEYE_Name bis(2-hydroxyethyl)-(3-phenoxazin-10-ylpropyl)ammonium

SMILES c1ccc2c(c1)N(c3ccccc3O2)CCC[NH+](CCO)CCO

Canonical_SMILES OCC[NH+](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/p+1/fC19H25N2O3/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;1.5905,4.504,0;3.5905,4.5094,0;.5905,4.5013,0;4.5905,4.512,0;2.6012,.5067,0;2.5905,4.5067,0;2.6038,-1.5046,0;-.4095,4.4987,0;5.5905,4.5147,0;-.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;1.5892,5.004,0;1.5919,4.004,0;3.5918,4.0094,0;3.5892,5.0094,0;.5919,4.0013,0;.5892,5.0013,0;4.5892,5.012,0;4.5918,4.012,0;-.6583,4.065,0;5.8393,4.9484,0;2.5892,5.0067,0;

Duplicates CHEMBL112187_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112187_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112187_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112187_p7.sdf

Formula	C₁₉H₂₅N₂O₃
MW	329.42
InChIKey	NZHJHACWXBHOIZ-MSXQQNSENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	1.255
PSA	57.37
MR	99.2153
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.13302
PM7_Total_Energy_ev	-3922.25079
PM7_Electronic_Energy_ev	-34234.24378
PM7_Dipole_Debye	8.59171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.665
PM7_LUMO_Energy_ev	-3.585
PM7_COSMO_Area_square_ang	313.11
PM7_COSMO_Volue_cubic_ang	406.13
PM7_Electron_Affinity_ev	3.585
PM7_Ionization_Energy_ev	10.665
PM7_Energy_Gap_ev	7.08
PM7_Global_Hardness_ev	3.54
PM7_Global_Softness_ev	0.2824858757062147
PM7_Chemical_Potential_ev	-7.125
PM7_Electronigativity_ev	7.125
PM7_Back_Donation_Energy_ev	-0.885
PM7_Electrophilicity_ev	7.170286016949152
OPENEYE_Name	bis(2-hydroxyethyl)-(3-phenoxazin-10-ylpropyl)ammonium
SMILES	c1ccc2c(c1)N(c3ccccc3O2)CCC[NH+](CCO)CCO
Canonical_SMILES	OCC[NH+](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/p+1/fC19H25N2O3/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;1.5905,4.504,0;3.5905,4.5094,0;.5905,4.5013,0;4.5905,4.512,0;2.6012,.5067,0;2.5905,4.5067,0;2.6038,-1.5046,0;-.4095,4.4987,0;5.5905,4.5147,0;-.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;1.5892,5.004,0;1.5919,4.004,0;3.5918,4.0094,0;3.5892,5.0094,0;.5919,4.0013,0;.5892,5.0013,0;4.5892,5.012,0;4.5918,4.012,0;-.6583,4.065,0;5.8393,4.9484,0;2.5892,5.0067,0;
Duplicates	CHEMBL112187_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112187_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112187_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112187_p7.sdf