CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183475_s0_p7 (98289)

Formula C₁₄H₁₈NO₃

MW 248.3

InChIKey NIYQOTCYXGXMPI-YDRPQPHJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

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 2.37

logP 2.2344

PSA 39.97

MR 72.3942

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.74167

PM7_Total_Energy_ev -3027.20679

PM7_Electronic_Energy_ev -20419.9374

PM7_Dipole_Debye 10.39588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.807

PM7_LUMO_Energy_ev -4.128

PM7_COSMO_Area_square_ang 273.16

PM7_COSMO_Volue_cubic_ang 300.93

PM7_Electron_Affinity_ev 4.128

PM7_Ionization_Energy_ev 11.807

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -7.9675

PM7_Electronigativity_ev 7.9675

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 8.2668389438729

OPENEYE_Name (2~{S})-1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ium-1-yl-propan-1-one

SMILES c1cc2c(cc1C(=O)C(C)[NH+]3CCCC3)OCO2

Canonical_SMILES O=C([C@@H]([NH+]1CCCC1)C)c1ccc2c(c1)OCO2

InChI 1/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3/p+1/fC14H18NO3/h15H/q+1

InChI_3D 1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:13,8,9,1,2,10,11,3,12,14,4,5,6,7,15,16,17,18/E:(2,3)(6,7)/F:m/E:m/rA:36cCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;;;s7s13;s10s11s14;d7;s5s12;s6s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;/rC:.4462,5.8979,0;.2393,6.8821,0;-1.2508,5.5308,0;-.2989,5.2223,0;-.72,7.1839,0;-1.466,6.5073,0;.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1342,7.9936,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;-1.1331,8.1023,0;-2.3401,7.0077,0;.9218,5.7437,0;.6097,7.218,0;-1.621,5.1947,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.1359,8.4936,0;-2.6316,8.0441,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates ChEBI183475_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183475_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183475_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183475_s0_p7.sdf

Formula	C₁₄H₁₈NO₃
MW	248.3
InChIKey	NIYQOTCYXGXMPI-YDRPQPHJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
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	2.37
logP	2.2344
PSA	39.97
MR	72.3942
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.74167
PM7_Total_Energy_ev	-3027.20679
PM7_Electronic_Energy_ev	-20419.9374
PM7_Dipole_Debye	10.39588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.807
PM7_LUMO_Energy_ev	-4.128
PM7_COSMO_Area_square_ang	273.16
PM7_COSMO_Volue_cubic_ang	300.93
PM7_Electron_Affinity_ev	4.128
PM7_Ionization_Energy_ev	11.807
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-7.9675
PM7_Electronigativity_ev	7.9675
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	8.2668389438729
OPENEYE_Name	(2~{S})-1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ium-1-yl-propan-1-one
SMILES	c1cc2c(cc1C(=O)C(C)[NH+]3CCCC3)OCO2
Canonical_SMILES	O=C([C@@H]([NH+]1CCCC1)C)c1ccc2c(c1)OCO2
InChI	1/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3/p+1/fC14H18NO3/h15H/q+1
InChI_3D	1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:13,8,9,1,2,10,11,3,12,14,4,5,6,7,15,16,17,18/E:(2,3)(6,7)/F:m/E:m/rA:36cCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;;;s7s13;s10s11s14;d7;s5s12;s6s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;/rC:.4462,5.8979,0;.2393,6.8821,0;-1.2508,5.5308,0;-.2989,5.2223,0;-.72,7.1839,0;-1.466,6.5073,0;.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1342,7.9936,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;-1.1331,8.1023,0;-2.3401,7.0077,0;.9218,5.7437,0;.6097,7.218,0;-1.621,5.1947,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.1359,8.4936,0;-2.6316,8.0441,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	ChEBI183475_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183475_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183475_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183475_s0_p7.sdf