CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189160_s0_p7 (103412)

Formula C₁₃H₁₈NO₃

MW 236.29

InChIKey USEBIPUIVPERGC-YPOZVTIHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 2.45

logP 0.5211

PSA 39.97

MR 66.0812

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.9706

PM7_Total_Energy_ev -2904.15582

PM7_Electronic_Energy_ev -19354.36852

PM7_Dipole_Debye 11.55426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.87

PM7_LUMO_Energy_ev -4.299

PM7_COSMO_Area_square_ang 264.1

PM7_COSMO_Volue_cubic_ang 294.81

PM7_Electron_Affinity_ev 4.299

PM7_Ionization_Energy_ev 11.87

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -8.0845

PM7_Electronigativity_ev 8.0845

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 8.632827928939374

OPENEYE_Name [(1~{S})-1-(1,3-benzodioxole-5-carbonyl)propyl]-dimethyl-ammonium

SMILES c1cc2c(cc1C(=O)C(CC)[NH+](C)C)OCO2

Canonical_SMILES CC[C@@H](C(=O)c1ccc2c(c1)OCO2)[NH+](C)C

InChI 1/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3/p+1/fC13H18NO3/h14H/q+1

InChI_3D 1S/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:9,10,11,12,1,2,3,8,4,13,5,6,7,14,15,16,17/E:(2,3)/F:m/E:m/rA:35cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;s9;s7s12;s10s11s13;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;3.2858,-.5036,0;-2.8639,-2.5098,0;.1375,-3.5056,0;-.8611,-4.507,0;-1.8639,-2.5084,0;-.8639,-2.507,0;-.8625,-3.507,0;-1.732,-1.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.8632,-3.0098,0;-2.8646,-2.0098,0;-3.3639,-2.5105,0;.1382,-4.0056,0;.1368,-3.0056,0;.6375,-3.5049,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-.8604,-5.007,0;-1.8646,-2.0084,0;-1.8632,-3.0084,0;-.3639,-2.5063,0;-1.3625,-3.5077,0;

Duplicates ChEBI189160_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189160_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189160_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189160_s0_p7.sdf

Formula	C₁₃H₁₈NO₃
MW	236.29
InChIKey	USEBIPUIVPERGC-YPOZVTIHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	2.45
logP	0.5211
PSA	39.97
MR	66.0812
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.9706
PM7_Total_Energy_ev	-2904.15582
PM7_Electronic_Energy_ev	-19354.36852
PM7_Dipole_Debye	11.55426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.87
PM7_LUMO_Energy_ev	-4.299
PM7_COSMO_Area_square_ang	264.1
PM7_COSMO_Volue_cubic_ang	294.81
PM7_Electron_Affinity_ev	4.299
PM7_Ionization_Energy_ev	11.87
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-8.0845
PM7_Electronigativity_ev	8.0845
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	8.632827928939374
OPENEYE_Name	[(1~{S})-1-(1,3-benzodioxole-5-carbonyl)propyl]-dimethyl-ammonium
SMILES	c1cc2c(cc1C(=O)C(CC)[NH+](C)C)OCO2
Canonical_SMILES	CC[C@@H](C(=O)c1ccc2c(c1)OCO2)[NH+](C)C
InChI	1/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3/p+1/fC13H18NO3/h14H/q+1
InChI_3D	1S/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:9,10,11,12,1,2,3,8,4,13,5,6,7,14,15,16,17/E:(2,3)/F:m/E:m/rA:35cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;s9;s7s12;s10s11s13;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;3.2858,-.5036,0;-2.8639,-2.5098,0;.1375,-3.5056,0;-.8611,-4.507,0;-1.8639,-2.5084,0;-.8639,-2.507,0;-.8625,-3.507,0;-1.732,-1.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.8632,-3.0098,0;-2.8646,-2.0098,0;-3.3639,-2.5105,0;.1382,-4.0056,0;.1368,-3.0056,0;.6375,-3.5049,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-.8604,-5.007,0;-1.8646,-2.0084,0;-1.8632,-3.0084,0;-.3639,-2.5063,0;-1.3625,-3.5077,0;
Duplicates	ChEBI189160_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189160_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189160_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189160_s0_p7.sdf