CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187825 (2529760)

Formula C₁₂H₁₀N₂O₂

MW 214.22

InChIKey SSEQEDKWGMNJRM-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.1059

PSA 51.2

MR 60.0677

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.99939

PM7_Total_Energy_ev -2569.54777

PM7_Electronic_Energy_ev -15104.88399

PM7_Dipole_Debye 2.42996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -0.24

PM7_COSMO_Area_square_ang 239.17

PM7_COSMO_Volue_cubic_ang 246.71

PM7_Electron_Affinity_ev 0.24

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.4365

PM7_Electronigativity_ev 4.4365

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 2.3451128619087336

OPENEYE_Name ~{N}-(2-furylmethyl)-1,3-benzoxazol-2-amine

SMILES c1ccc2c(c1)nc(o2)NCc3ccco3

Canonical_SMILES c1coc(c1)CNc1nc2c(o1)cccc2

InChI 1/C12H10N2O2/c1-2-6-11-10(5-1)14-12(16-11)13-8-9-4-3-7-15-9/h1-7H,8H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H10N2O2/c1-2-6-11-10(5-1)14-12(16-11)13-8-9-4-3-7-15-9/h1-7H,8H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,6,4,5,7,12,10,8,9,11,14,13,15,16/F:m/rA:26nCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;;s10;s8d11;s11s12;s7s10;s9s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s14;/rC:;0,1.0058,0;5.6225,3.8211,0;.868,-.4978,0;.868,1.5138,0;4.8792,3.1498,0;6.4879,3.3201,0;1.736,-.0012,0;1.736,1.0058,0;5.2857,2.2345,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;4.2858,.5024,0;6.2847,2.3405,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;5.5701,4.3183,0;.8677,-.9978,0;.868,2.0138,0;4.3901,3.2537,0;6.9443,3.5243,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;

Duplicates CHEMBL5187825

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187825.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187825.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187825.sdf

Formula	C₁₂H₁₀N₂O₂
MW	214.22
InChIKey	SSEQEDKWGMNJRM-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.1059
PSA	51.2
MR	60.0677
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.99939
PM7_Total_Energy_ev	-2569.54777
PM7_Electronic_Energy_ev	-15104.88399
PM7_Dipole_Debye	2.42996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-0.24
PM7_COSMO_Area_square_ang	239.17
PM7_COSMO_Volue_cubic_ang	246.71
PM7_Electron_Affinity_ev	0.24
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.4365
PM7_Electronigativity_ev	4.4365
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	2.3451128619087336
OPENEYE_Name	~{N}-(2-furylmethyl)-1,3-benzoxazol-2-amine
SMILES	c1ccc2c(c1)nc(o2)NCc3ccco3
Canonical_SMILES	c1coc(c1)CNc1nc2c(o1)cccc2
InChI	1/C12H10N2O2/c1-2-6-11-10(5-1)14-12(16-11)13-8-9-4-3-7-15-9/h1-7H,8H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H10N2O2/c1-2-6-11-10(5-1)14-12(16-11)13-8-9-4-3-7-15-9/h1-7H,8H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,6,4,5,7,12,10,8,9,11,14,13,15,16/F:m/rA:26nCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;;s10;s8d11;s11s12;s7s10;s9s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s14;/rC:;0,1.0058,0;5.6225,3.8211,0;.868,-.4978,0;.868,1.5138,0;4.8792,3.1498,0;6.4879,3.3201,0;1.736,-.0012,0;1.736,1.0058,0;5.2857,2.2345,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;4.2858,.5024,0;6.2847,2.3405,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;5.5701,4.3183,0;.8677,-.9978,0;.868,2.0138,0;4.3901,3.2537,0;6.9443,3.5243,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;
Duplicates	CHEMBL5187825
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187825.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187825.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187825.sdf