CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103233_p0 (3338)

Formula C₁₃H₁₇N₃O

MW 231.3

InChIKey YSSLAAZQGKOSMF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 1.9726

PSA 32.51

MR 75.076

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.10453

PM7_Total_Energy_ev -2678.64388

PM7_Electronic_Energy_ev -18294.39199

PM7_Dipole_Debye 3.20955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.227

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 261.56

PM7_COSMO_Volue_cubic_ang 283.93

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 8.227

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -4.1335

PM7_Electronigativity_ev 4.1335

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 2.0869454317820937

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

SMILES c1ccc2c(c1)nc(o2)N3CCCN(CC3)C

Canonical_SMILES CN1CCCN(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

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

AuxInfo 1/0/N:13,1,2,8,3,4,10,9,12,11,5,6,7,14,16,15,17/rA:34cCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/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;/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;7.3904,-.427,0;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;7.6065,.0239,0;7.1743,-.8779,0;7.8413,-.643,0;

Duplicates CHEMBL103233_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103233_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103233_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103233_p0.sdf

Formula	C₁₃H₁₇N₃O
MW	231.3
InChIKey	YSSLAAZQGKOSMF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	1.9726
PSA	32.51
MR	75.076
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.10453
PM7_Total_Energy_ev	-2678.64388
PM7_Electronic_Energy_ev	-18294.39199
PM7_Dipole_Debye	3.20955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.227
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	261.56
PM7_COSMO_Volue_cubic_ang	283.93
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	8.227
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-4.1335
PM7_Electronigativity_ev	4.1335
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	2.0869454317820937
OPENEYE_Name	2-[(4~{S})-4-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
SMILES	c1ccc2c(c1)nc(o2)N3CCCN(CC3)C
Canonical_SMILES	CN1CCCN(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
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
AuxInfo	1/0/N:13,1,2,8,3,4,10,9,12,11,5,6,7,14,16,15,17/rA:34cCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/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;/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;7.3904,-.427,0;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;7.6065,.0239,0;7.1743,-.8779,0;7.8413,-.643,0;
Duplicates	CHEMBL103233_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103233_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103233_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103233_p0.sdf