CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103233_p7 (3339)

Formula C₁₃H₁₈N₃O

MW 232.3

InChIKey YSSLAAZQGKOSMF-NYCGHIBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

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 1.97

logP 2.1868

PSA 33.71

MR 76.0387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.47444

PM7_Total_Energy_ev -2685.73687

PM7_Electronic_Energy_ev -18795.67685

PM7_Dipole_Debye 15.58611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.242

PM7_LUMO_Energy_ev -3.962

PM7_COSMO_Area_square_ang 261.63

PM7_COSMO_Volue_cubic_ang 286.73

PM7_Electron_Affinity_ev 3.962

PM7_Ionization_Energy_ev 11.242

PM7_Energy_Gap_ev 7.28

PM7_Global_Hardness_ev 3.64

PM7_Global_Softness_ev 0.27472527472527475

PM7_Chemical_Potential_ev -7.602

PM7_Electronigativity_ev 7.602

PM7_Back_Donation_Energy_ev -0.91

PM7_Electrophilicity_ev 7.938242307692308

OPENEYE_Name 2-[(4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]-1,3-benzoxazole

SMILES c1ccc2c(c1)nc(o2)N3CCC[NH+](CC3)C

Canonical_SMILES C[N@H+]1CCCN(CC1)c1nc2c(o1)cccc2

InChI 1/C13H17N3O/c1-15-7-4-8-16(10-9-15)13-14-11-5-2-3-6-12(11)17-13/h2-3,5-6H,4,7-10H2,1H3/p+1/fC13H18N3O/h15H/q+1

InChI_3D 1S/C13H17N3O/c1-15-7-4-8-16(10-9-15)13-14-11-5-2-3-6-12(11)17-13/h2-3,5-6H,4,7-10H2,1H3/p+1

AuxInfo 1/1/N:13,1,2,8,3,4,10,9,12,11,5,6,7,14,16,15,17/F:m/rA:35cCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;s11;;s5d7;s7s9s11;s10s12s13;s6s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.7019,1.6289,0;4.7208,1.4028,0;6.4899,1.0082,0;4.7239,-.4043,0;5.7054,-.6259,0;8.1944,.396,0;2.6938,-.3125,0;4.2858,.5024,0;6.4886,.0052,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.4834,2.0787,0;6.0913,1.9425,0;4.2333,1.5141,0;4.7202,1.9028,0;6.7052,1.4595,0;6.9775,.8975,0;4.7248,-.9043,0;4.2366,-.5163,0;6.0977,-.9361,0;5.49,-1.0771,0;8.3061,-.0913,0;8.0827,.8834,0;8.6818,.5077,0;6.7069,-.4446,0;

Duplicates CHEMBL103233_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103233_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103233_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103233_p7.sdf

Formula	C₁₃H₁₈N₃O
MW	232.3
InChIKey	YSSLAAZQGKOSMF-NYCGHIBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
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	1.97
logP	2.1868
PSA	33.71
MR	76.0387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.47444
PM7_Total_Energy_ev	-2685.73687
PM7_Electronic_Energy_ev	-18795.67685
PM7_Dipole_Debye	15.58611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.242
PM7_LUMO_Energy_ev	-3.962
PM7_COSMO_Area_square_ang	261.63
PM7_COSMO_Volue_cubic_ang	286.73
PM7_Electron_Affinity_ev	3.962
PM7_Ionization_Energy_ev	11.242
PM7_Energy_Gap_ev	7.28
PM7_Global_Hardness_ev	3.64
PM7_Global_Softness_ev	0.27472527472527475
PM7_Chemical_Potential_ev	-7.602
PM7_Electronigativity_ev	7.602
PM7_Back_Donation_Energy_ev	-0.91
PM7_Electrophilicity_ev	7.938242307692308
OPENEYE_Name	2-[(4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]-1,3-benzoxazole
SMILES	c1ccc2c(c1)nc(o2)N3CCC[NH+](CC3)C
Canonical_SMILES	C[N@H+]1CCCN(CC1)c1nc2c(o1)cccc2
InChI	1/C13H17N3O/c1-15-7-4-8-16(10-9-15)13-14-11-5-2-3-6-12(11)17-13/h2-3,5-6H,4,7-10H2,1H3/p+1/fC13H18N3O/h15H/q+1
InChI_3D	1S/C13H17N3O/c1-15-7-4-8-16(10-9-15)13-14-11-5-2-3-6-12(11)17-13/h2-3,5-6H,4,7-10H2,1H3/p+1
AuxInfo	1/1/N:13,1,2,8,3,4,10,9,12,11,5,6,7,14,16,15,17/F:m/rA:35cCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;s11;;s5d7;s7s9s11;s10s12s13;s6s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.7019,1.6289,0;4.7208,1.4028,0;6.4899,1.0082,0;4.7239,-.4043,0;5.7054,-.6259,0;8.1944,.396,0;2.6938,-.3125,0;4.2858,.5024,0;6.4886,.0052,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.4834,2.0787,0;6.0913,1.9425,0;4.2333,1.5141,0;4.7202,1.9028,0;6.7052,1.4595,0;6.9775,.8975,0;4.7248,-.9043,0;4.2366,-.5163,0;6.0977,-.9361,0;5.49,-1.0771,0;8.3061,-.0913,0;8.0827,.8834,0;8.6818,.5077,0;6.7069,-.4446,0;
Duplicates	CHEMBL103233_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103233_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103233_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103233_p7.sdf