CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192320_s0_p0 (105955)

Formula C₁₄H₂₂N₂O

MW 234.34

InChIKey LHZWOGDJILLEFO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.6692

PSA 23.55

MR 76.456

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.17846

PM7_Total_Energy_ev -2683.52676

PM7_Electronic_Energy_ev -19708.50427

PM7_Dipole_Debye 3.15514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.802

PM7_LUMO_Energy_ev 0.289

PM7_COSMO_Area_square_ang 270.59

PM7_COSMO_Volue_cubic_ang 304.35

PM7_Electron_Affinity_ev -0.289

PM7_Ionization_Energy_ev 7.802

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -3.7565

PM7_Electronigativity_ev 3.7565

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 1.7440727042392783

OPENEYE_Name (5~{R})-5-methyl-2,5-dipyrrolidin-1-yl-cyclopent-2-en-1-one

SMILES C1=C(C(=O)C(C1)(C)N2CCCC2)N3CCCC3

Canonical_SMILES O=C1C(=CC[C@@]1(C)N1CCCC1)N1CCCC1

InChI 1/C14H22N2O/c1-14(16-10-4-5-11-16)7-6-12(13(14)17)15-8-2-3-9-15/h6H,2-5,7-11H2,1H3

InChI_3D 1S/C14H22N2O/c1-14(16-10-4-5-11-16)7-6-12(13(14)17)15-8-2-3-9-15/h6H,2-5,7-11H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:14,5,6,7,8,1,4,9,10,11,12,2,3,13,15,16,17/E:(2,3)(4,5)(8,9)(10,11)/rA:39cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;;s5;;s7;s5;s6;s7;s8;s3s4;s13;s2s9s10;s11s12s13;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:1.3077,3.1335,0;.4993,2.5426,0;-.3099,3.1302,0;.9977,4.086,0;;1.0015,0,0;.8256,7.3078,0;-.1706,7.4103,0;-.3065,.9518,0;1.3133,.9518,0;1.0331,6.3296,0;-.5782,6.4954,0;-.0068,4.0835,0;-.986,4.2865,0;.5008,1.5426,0;.1696,5.8245,0;-1.2599,2.8181,0;1.7835,2.9798,0;.9445,4.5831,0;1.4866,4.1905,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.825,7.8078,0;1.3229,7.3603,0;-.6462,7.5645,0;-.0674,7.8995,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.5084,6.4849,0;1.2382,5.8736,0;-.8716,6.0905,0;-1.0113,6.7452,0;-1.0875,3.7969,0;-.8845,4.776,0;-1.4755,4.388,0;

Duplicates ChEBI192320_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192320_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192320_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192320_s0_p0.sdf

Formula	C₁₄H₂₂N₂O
MW	234.34
InChIKey	LHZWOGDJILLEFO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.6692
PSA	23.55
MR	76.456
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.17846
PM7_Total_Energy_ev	-2683.52676
PM7_Electronic_Energy_ev	-19708.50427
PM7_Dipole_Debye	3.15514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.802
PM7_LUMO_Energy_ev	0.289
PM7_COSMO_Area_square_ang	270.59
PM7_COSMO_Volue_cubic_ang	304.35
PM7_Electron_Affinity_ev	-0.289
PM7_Ionization_Energy_ev	7.802
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-3.7565
PM7_Electronigativity_ev	3.7565
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	1.7440727042392783
OPENEYE_Name	(5~{R})-5-methyl-2,5-dipyrrolidin-1-yl-cyclopent-2-en-1-one
SMILES	C1=C(C(=O)C(C1)(C)N2CCCC2)N3CCCC3
Canonical_SMILES	O=C1C(=CC[C@@]1(C)N1CCCC1)N1CCCC1
InChI	1/C14H22N2O/c1-14(16-10-4-5-11-16)7-6-12(13(14)17)15-8-2-3-9-15/h6H,2-5,7-11H2,1H3
InChI_3D	1S/C14H22N2O/c1-14(16-10-4-5-11-16)7-6-12(13(14)17)15-8-2-3-9-15/h6H,2-5,7-11H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:14,5,6,7,8,1,4,9,10,11,12,2,3,13,15,16,17/E:(2,3)(4,5)(8,9)(10,11)/rA:39cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;;s5;;s7;s5;s6;s7;s8;s3s4;s13;s2s9s10;s11s12s13;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:1.3077,3.1335,0;.4993,2.5426,0;-.3099,3.1302,0;.9977,4.086,0;;1.0015,0,0;.8256,7.3078,0;-.1706,7.4103,0;-.3065,.9518,0;1.3133,.9518,0;1.0331,6.3296,0;-.5782,6.4954,0;-.0068,4.0835,0;-.986,4.2865,0;.5008,1.5426,0;.1696,5.8245,0;-1.2599,2.8181,0;1.7835,2.9798,0;.9445,4.5831,0;1.4866,4.1905,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.825,7.8078,0;1.3229,7.3603,0;-.6462,7.5645,0;-.0674,7.8995,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.5084,6.4849,0;1.2382,5.8736,0;-.8716,6.0905,0;-1.0113,6.7452,0;-1.0875,3.7969,0;-.8845,4.776,0;-1.4755,4.388,0;
Duplicates	ChEBI192320_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192320_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192320_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192320_s0_p0.sdf