CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183976_s0_p0 (98716)

Formula C₁₃H₁₇NO₃

MW 235.28

InChIKey VLOXGPWMPMAHSR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.377

PSA 47.56

MR 64.7292

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.40095

PM7_Total_Energy_ev -2897.05423

PM7_Electronic_Energy_ev -19200.58432

PM7_Dipole_Debye 4.0148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 264.21

PM7_COSMO_Volue_cubic_ang 292.24

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.508

PM7_Global_Hardness_ev 4.254

PM7_Global_Softness_ev 0.23507287259050305

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -1.0635

PM7_Electrophilicity_ev 2.6945162200282087

OPENEYE_Name (2~{S})-1-(1,3-benzodioxol-4-yl)-2-(methylamino)pentan-1-one

SMILES c1cc(c2c(c1)OCO2)C(=O)C(CCC)NC

Canonical_SMILES CN[C@H](C(=O)c1cccc2c1OCO2)CCC

InChI 1/C13H17NO3/c1-3-5-10(14-2)12(15)9-6-4-7-11-13(9)17-8-16-11/h4,6-7,10,14H,3,5,8H2,1-2H3

InChI_3D 1S/C13H17NO3/c1-3-5-10(14-2)12(15)9-6-4-7-11-13(9)17-8-16-11/h4,6-7,10,14H,3,5,8H2,1-2H3/t10-/m0/s1

AuxInfo 1/0/N:9,10,11,1,12,2,3,8,4,13,5,7,6,14,15,16,17/rA:34cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;;s9;s11;s7s12;s10s13;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;.8674,-2.5037,0;3.2858,-.5036,0;-2.5978,-4.5017,0;.0002,-4.7353,0;-1.7315,-4.0022,0;-.8652,-3.5027,0;.0011,-3.0032,0;.5006,-3.8695,0;1.7332,-3.0042,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-2.348,-4.9349,0;-2.8475,-4.0686,0;-3.0309,-4.7515,0;.433,-4.9855,0;-.4327,-4.485,0;-.2501,-5.1681,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;-1.1149,-3.0696,0;-.6154,-3.9359,0;-.2486,-2.5701,0;1.0006,-3.8698,0;

Duplicates ChEBI183976_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183976_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183976_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183976_s0_p0.sdf

Formula	C₁₃H₁₇NO₃
MW	235.28
InChIKey	VLOXGPWMPMAHSR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.377
PSA	47.56
MR	64.7292
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.40095
PM7_Total_Energy_ev	-2897.05423
PM7_Electronic_Energy_ev	-19200.58432
PM7_Dipole_Debye	4.0148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	264.21
PM7_COSMO_Volue_cubic_ang	292.24
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.508
PM7_Global_Hardness_ev	4.254
PM7_Global_Softness_ev	0.23507287259050305
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-1.0635
PM7_Electrophilicity_ev	2.6945162200282087
OPENEYE_Name	(2~{S})-1-(1,3-benzodioxol-4-yl)-2-(methylamino)pentan-1-one
SMILES	c1cc(c2c(c1)OCO2)C(=O)C(CCC)NC
Canonical_SMILES	CN[C@H](C(=O)c1cccc2c1OCO2)CCC
InChI	1/C13H17NO3/c1-3-5-10(14-2)12(15)9-6-4-7-11-13(9)17-8-16-11/h4,6-7,10,14H,3,5,8H2,1-2H3
InChI_3D	1S/C13H17NO3/c1-3-5-10(14-2)12(15)9-6-4-7-11-13(9)17-8-16-11/h4,6-7,10,14H,3,5,8H2,1-2H3/t10-/m0/s1
AuxInfo	1/0/N:9,10,11,1,12,2,3,8,4,13,5,7,6,14,15,16,17/rA:34cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;;s9;s11;s7s12;s10s13;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;.8674,-2.5037,0;3.2858,-.5036,0;-2.5978,-4.5017,0;.0002,-4.7353,0;-1.7315,-4.0022,0;-.8652,-3.5027,0;.0011,-3.0032,0;.5006,-3.8695,0;1.7332,-3.0042,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-2.348,-4.9349,0;-2.8475,-4.0686,0;-3.0309,-4.7515,0;.433,-4.9855,0;-.4327,-4.485,0;-.2501,-5.1681,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;-1.1149,-3.0696,0;-.6154,-3.9359,0;-.2486,-2.5701,0;1.0006,-3.8698,0;
Duplicates	ChEBI183976_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183976_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183976_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183976_s0_p0.sdf