CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112115 (13253)

Formula C₁₃H₁₀N₂O

MW 210.23

InChIKey XZYQBYQGHHGXBC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.6582

PSA 52.05

MR 63.8494

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.73061

PM7_Total_Energy_ev -2398.23608

PM7_Electronic_Energy_ev -14223.49858

PM7_Dipole_Debye 3.63671

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 238.45

PM7_COSMO_Volue_cubic_ang 244.04

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 2.698380448676978

OPENEYE_Name 4-(1,3-benzoxazol-2-yl)aniline

SMILES c1ccc2c(c1)nc(o2)c3ccc(cc3)N

Canonical_SMILES Nc1ccc(cc1)c1nc2c(o1)cccc2

InChI 1/C13H10N2O/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2

InChI_3D 1S/C13H10N2O/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2

AuxInfo 1/0/N:1,2,5,8,3,4,6,7,9,11,10,12,13,15,14,16/E:(5,6)(7,8)/rA:26nCCCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;s10d13;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;/rC:;0,1.0058,0;4.7832,1.3699,0;4.7833,-.3651,0;.868,-.4978,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;7.2962,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8025,0;4.5327,-.7978,0;.8677,-.9978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;7.5462,.9356,0;7.5462,.0695,0;

Duplicates CHEMBL112115

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112115.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112115.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112115.sdf

Formula	C₁₃H₁₀N₂O
MW	210.23
InChIKey	XZYQBYQGHHGXBC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.6582
PSA	52.05
MR	63.8494
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.73061
PM7_Total_Energy_ev	-2398.23608
PM7_Electronic_Energy_ev	-14223.49858
PM7_Dipole_Debye	3.63671
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	238.45
PM7_COSMO_Volue_cubic_ang	244.04
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	2.698380448676978
OPENEYE_Name	4-(1,3-benzoxazol-2-yl)aniline
SMILES	c1ccc2c(c1)nc(o2)c3ccc(cc3)N
Canonical_SMILES	Nc1ccc(cc1)c1nc2c(o1)cccc2
InChI	1/C13H10N2O/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2
InChI_3D	1S/C13H10N2O/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2
AuxInfo	1/0/N:1,2,5,8,3,4,6,7,9,11,10,12,13,15,14,16/E:(5,6)(7,8)/rA:26nCCCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;s10d13;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;/rC:;0,1.0058,0;4.7832,1.3699,0;4.7833,-.3651,0;.868,-.4978,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;7.2962,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8025,0;4.5327,-.7978,0;.8677,-.9978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;7.5462,.9356,0;7.5462,.0695,0;
Duplicates	CHEMBL112115
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112115.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112115.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112115.sdf