CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181456_s0_p7 (96997)

Formula C₁₄H₂₀NO

MW 218.32

InChIKey APSJUNFBAXIXLK-VJALXVEANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 2.8141

PSA 21.51

MR 71.2972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.8731

PM7_Total_Energy_ev -2464.85359

PM7_Electronic_Energy_ev -16856.48452

PM7_Dipole_Debye 8.07328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.631

PM7_LUMO_Energy_ev -3.99

PM7_COSMO_Area_square_ang 265.97

PM7_COSMO_Volue_cubic_ang 289.97

PM7_Electron_Affinity_ev 3.99

PM7_Ionization_Energy_ev 12.631

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -8.3105

PM7_Electronigativity_ev 8.3105

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 7.992640926976044

OPENEYE_Name (2~{S})-1-(p-tolyl)-2-pyrrolidin-1-ium-1-yl-propan-1-one

SMILES c1cc(ccc1C(=O)C(C)[NH+]2CCCC2)C

Canonical_SMILES C[C@@H](C(=O)c1ccc(cc1)C)[NH+]1CCCC1

InChI 1/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3/p+1/fC14H20NO/h15H/q+1

InChI_3D 1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:12,13,8,9,3,4,1,2,10,11,6,14,5,7,15,16/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:36cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s6;;s7s13;s10s11s14;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:.4448,5.8909,0;-1.2515,5.5265,0;.2337,6.8737,0;-1.4626,6.5092,0;-.2989,5.2223,0;-.7211,7.1878,0;.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.9311,8.1655,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;.9204,5.7367,0;-1.6219,5.1906,0;.6055,7.2079,0;-1.9389,6.6613,0;.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;-.4423,8.2705,0;-1.42,8.0605,0;-1.0362,8.6544,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates ChEBI181456_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181456_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181456_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181456_s0_p7.sdf

Formula	C₁₄H₂₀NO
MW	218.32
InChIKey	APSJUNFBAXIXLK-VJALXVEANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	2.8141
PSA	21.51
MR	71.2972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.8731
PM7_Total_Energy_ev	-2464.85359
PM7_Electronic_Energy_ev	-16856.48452
PM7_Dipole_Debye	8.07328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.631
PM7_LUMO_Energy_ev	-3.99
PM7_COSMO_Area_square_ang	265.97
PM7_COSMO_Volue_cubic_ang	289.97
PM7_Electron_Affinity_ev	3.99
PM7_Ionization_Energy_ev	12.631
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-8.3105
PM7_Electronigativity_ev	8.3105
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	7.992640926976044
OPENEYE_Name	(2~{S})-1-(p-tolyl)-2-pyrrolidin-1-ium-1-yl-propan-1-one
SMILES	c1cc(ccc1C(=O)C(C)[NH+]2CCCC2)C
Canonical_SMILES	C[C@@H](C(=O)c1ccc(cc1)C)[NH+]1CCCC1
InChI	1/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3/p+1/fC14H20NO/h15H/q+1
InChI_3D	1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:12,13,8,9,3,4,1,2,10,11,6,14,5,7,15,16/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:36cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s6;;s7s13;s10s11s14;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:.4448,5.8909,0;-1.2515,5.5265,0;.2337,6.8737,0;-1.4626,6.5092,0;-.2989,5.2223,0;-.7211,7.1878,0;.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.9311,8.1655,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;.9204,5.7367,0;-1.6219,5.1906,0;.6055,7.2079,0;-1.9389,6.6613,0;.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;-.4423,8.2705,0;-1.42,8.0605,0;-1.0362,8.6544,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	ChEBI181456_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181456_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181456_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181456_s0_p7.sdf