CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190578_p0 (104518)

Formula C₁₅H₁₇NO₃

MW 259.3

InChIKey ICJPSOWZOAYPBH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.8715

PSA 42.68

MR 77.426

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.3501

PM7_Total_Energy_ev -3143.09411

PM7_Electronic_Energy_ev -21601.87699

PM7_Dipole_Debye 5.45656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 280.32

PM7_COSMO_Volue_cubic_ang 311.6

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -5.154

PM7_Electronigativity_ev 5.154

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 3.209728854519091

OPENEYE_Name 6-methyl-4-(morpholinomethyl)chromen-2-one

SMILES c1cc2c(cc1C)c(cc(=O)o2)CN3CCOCC3

Canonical_SMILES Cc1ccc2c(c1)c(CN1CCOCC1)cc(=O)o2

InChI 1/C15H17NO3/c1-11-2-3-14-13(8-11)12(9-15(17)19-14)10-16-4-6-18-7-5-16/h2-3,8-9H,4-7,10H2,1H3

InChI_3D 1S/C15H17NO3/c1-11-2-3-14-13(8-11)12(9-15(17)19-14)10-16-4-6-18-7-5-16/h2-3,8-9H,4-7,10H2,1H3

AuxInfo 1/0/N:14,1,2,10,11,12,13,3,7,15,5,8,4,6,9,16,17,19,18/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4d7;s7;;;s10;s11;s5;s8;s10s11s15;d9;s6s9;s12s13;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;/rC:-1.7392,-3.9992,0;-.8726,-4.5097,0;-.8671,-2.4981,0;-.0005,-2.9971,0;-1.7365,-2.9935,0;-.0018,-4.004,0;1.7396,-2.9995,0;.8675,-2.4975,0;1.7382,-4.0065,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.6004,-2.4899,0;.8675,-1.4975,0;.8675,-.4975,0;2.604,-4.5069,0;.8646,-4.5116,0;.8675,1.5129,0;-2.1737,-4.2467,0;-.8742,-5.0097,0;-.866,-1.9981,0;2.1727,-2.7495,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-2.3486,-2.058,0;-2.8522,-2.9219,0;-3.0324,-2.2381,0;.3675,-1.4975,0;1.3675,-1.4975,0;

Duplicates ChEBI190578_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190578_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190578_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190578_p0.sdf

Formula	C₁₅H₁₇NO₃
MW	259.3
InChIKey	ICJPSOWZOAYPBH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.8715
PSA	42.68
MR	77.426
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.3501
PM7_Total_Energy_ev	-3143.09411
PM7_Electronic_Energy_ev	-21601.87699
PM7_Dipole_Debye	5.45656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	280.32
PM7_COSMO_Volue_cubic_ang	311.6
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-5.154
PM7_Electronigativity_ev	5.154
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	3.209728854519091
OPENEYE_Name	6-methyl-4-(morpholinomethyl)chromen-2-one
SMILES	c1cc2c(cc1C)c(cc(=O)o2)CN3CCOCC3
Canonical_SMILES	Cc1ccc2c(c1)c(CN1CCOCC1)cc(=O)o2
InChI	1/C15H17NO3/c1-11-2-3-14-13(8-11)12(9-15(17)19-14)10-16-4-6-18-7-5-16/h2-3,8-9H,4-7,10H2,1H3
InChI_3D	1S/C15H17NO3/c1-11-2-3-14-13(8-11)12(9-15(17)19-14)10-16-4-6-18-7-5-16/h2-3,8-9H,4-7,10H2,1H3
AuxInfo	1/0/N:14,1,2,10,11,12,13,3,7,15,5,8,4,6,9,16,17,19,18/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4d7;s7;;;s10;s11;s5;s8;s10s11s15;d9;s6s9;s12s13;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;/rC:-1.7392,-3.9992,0;-.8726,-4.5097,0;-.8671,-2.4981,0;-.0005,-2.9971,0;-1.7365,-2.9935,0;-.0018,-4.004,0;1.7396,-2.9995,0;.8675,-2.4975,0;1.7382,-4.0065,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.6004,-2.4899,0;.8675,-1.4975,0;.8675,-.4975,0;2.604,-4.5069,0;.8646,-4.5116,0;.8675,1.5129,0;-2.1737,-4.2467,0;-.8742,-5.0097,0;-.866,-1.9981,0;2.1727,-2.7495,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-2.3486,-2.058,0;-2.8522,-2.9219,0;-3.0324,-2.2381,0;.3675,-1.4975,0;1.3675,-1.4975,0;
Duplicates	ChEBI190578_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190578_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190578_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190578_p0.sdf