CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31723 (9717)

Formula C₁₅H₁₅NO₃

MW 257.29

InChIKey GSEKYIWUAPZIEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.6893

PSA 50.72

MR 73.3745

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.4097

PM7_Total_Energy_ev -3115.58901

PM7_Electronic_Energy_ev -21044.50345

PM7_Dipole_Debye 2.80139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.178

PM7_LUMO_Energy_ev 0.02

PM7_COSMO_Area_square_ang 274.77

PM7_COSMO_Volue_cubic_ang 304.55

PM7_Electron_Affinity_ev -0.02

PM7_Ionization_Energy_ev 8.178

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.079

PM7_Electronigativity_ev 4.079

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.0295487923883875

OPENEYE_Name [6-[2-(methylamino)phenyl]-1,3-benzodioxol-5-yl]methanol

SMILES c1ccc(c(c1)c2cc3c(cc2CO)OCO3)NC

Canonical_SMILES OCc1cc2OCOc2cc1c1ccccc1NC

InChI 1/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3

InChI_3D 1S/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3

AuxInfo 1/0/N:14,1,2,3,4,6,5,15,13,9,7,8,10,12,11,16,19,18,17/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d6s8;d4s7;s5;s6d11;;;s9;s10s14;s11s13;s12s13;s15;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s15;s15;s16;s19;/rC:-3.2532,.8603,0;-3.2619,1.8603,0;-2.3857,.3629,0;-2.3944,2.368,0;.868,.5079,0;.868,-1.5037,0;-1.5181,.8706,0;;0,-1.0058,0;-1.518,1.8757,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-.6608,3.3808,0;-.8653,-1.507,0;-.655,2.3808,0;2.6938,.311,0;2.6938,-1.3184,0;-1.7306,-2.0082,0;-3.6847,.6078,0;-3.6968,2.1072,0;-2.3834,-.1371,0;-2.3988,2.868,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.1608,3.3778,0;-.6638,3.8808,0;-.1608,3.3837,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-.2205,2.1333,0;-1.7299,-2.5082,0;

Duplicates ChEBI31723

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31723.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31723.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31723.sdf

Formula	C₁₅H₁₅NO₃
MW	257.29
InChIKey	GSEKYIWUAPZIEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.6893
PSA	50.72
MR	73.3745
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.4097
PM7_Total_Energy_ev	-3115.58901
PM7_Electronic_Energy_ev	-21044.50345
PM7_Dipole_Debye	2.80139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.178
PM7_LUMO_Energy_ev	0.02
PM7_COSMO_Area_square_ang	274.77
PM7_COSMO_Volue_cubic_ang	304.55
PM7_Electron_Affinity_ev	-0.02
PM7_Ionization_Energy_ev	8.178
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.079
PM7_Electronigativity_ev	4.079
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.0295487923883875
OPENEYE_Name	[6-[2-(methylamino)phenyl]-1,3-benzodioxol-5-yl]methanol
SMILES	c1ccc(c(c1)c2cc3c(cc2CO)OCO3)NC
Canonical_SMILES	OCc1cc2OCOc2cc1c1ccccc1NC
InChI	1/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3
InChI_3D	1S/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3
AuxInfo	1/0/N:14,1,2,3,4,6,5,15,13,9,7,8,10,12,11,16,19,18,17/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d6s8;d4s7;s5;s6d11;;;s9;s10s14;s11s13;s12s13;s15;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s15;s15;s16;s19;/rC:-3.2532,.8603,0;-3.2619,1.8603,0;-2.3857,.3629,0;-2.3944,2.368,0;.868,.5079,0;.868,-1.5037,0;-1.5181,.8706,0;;0,-1.0058,0;-1.518,1.8757,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-.6608,3.3808,0;-.8653,-1.507,0;-.655,2.3808,0;2.6938,.311,0;2.6938,-1.3184,0;-1.7306,-2.0082,0;-3.6847,.6078,0;-3.6968,2.1072,0;-2.3834,-.1371,0;-2.3988,2.868,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.1608,3.3778,0;-.6638,3.8808,0;-.1608,3.3837,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-.2205,2.1333,0;-1.7299,-2.5082,0;
Duplicates	ChEBI31723
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31723.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31723.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31723.sdf