CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192598_p0 (106154)

Formula C₁₅H₂₁NO

MW 231.34

InChIKey QQNKNZXXLAADTO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.1229

PSA 29.1

MR 75.3652

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.51757

PM7_Total_Energy_ev -2607.95663

PM7_Electronic_Energy_ev -18914.33513

PM7_Dipole_Debye 2.27276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev 0.007

PM7_COSMO_Area_square_ang 267.7

PM7_COSMO_Volue_cubic_ang 307.59

PM7_Electron_Affinity_ev -0.007

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.878

PM7_Global_Hardness_ev 4.439

PM7_Global_Softness_ev 0.22527596305474207

PM7_Chemical_Potential_ev -4.432

PM7_Electronigativity_ev 4.432

PM7_Back_Donation_Energy_ev -1.10975

PM7_Electrophilicity_ev 2.2125055192610947

OPENEYE_Name 4-piperidyl-(2,4,6-trimethylphenyl)methanone

SMILES c1c(cc(c(c1C)C(=O)C2CCNCC2)C)C

Canonical_SMILES O=C(c1c(C)cc(cc1C)C)C1CCNCC1

InChI 1/C15H21NO/c1-10-8-11(2)14(12(3)9-10)15(17)13-4-6-16-7-5-13/h8-9,13,16H,4-7H2,1-3H3

InChI_3D 1S/C15H21NO/c1-10-8-11(2)14(12(3)9-10)15(17)13-4-6-16-7-5-13/h8-9,13,16H,4-7H2,1-3H3

AuxInfo 1/0/N:13,14,15,8,9,10,11,1,2,4,5,6,12,3,7,16,17/E:(2,3)(4,5)(6,7)(8,9)(11,12)/rA:38nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;;s8;s9;s7s8s9;s4;s5;s6;s10s11;d7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:-1.0345,-2.8161,0;.5937,-3.4158,0;.2991,-1.706,0;-.3969,-3.5865,0;-.6915,-1.8767,0;.9467,-2.4747,0;.642,-.7667,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.744,-4.5243,0;-1.3324,-1.1091,0;1.9322,-2.3049,0;0,2.0104,0;1.627,-.594,0;-1.5272,-2.901,0;.9125,-3.8011,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.2129,-4.3508,0;-.275,-4.6979,0;-.9175,-4.9933,0;-.9486,-.7886,0;-1.6528,-.7253,0;-1.7162,-1.4295,0;2.0171,-2.7977,0;1.8473,-1.8122,0;2.425,-2.22,0;0,2.5104,0;

Duplicates ChEBI192598_p0;ChEBI194292_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192598_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192598_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192598_p0.sdf

Formula	C₁₅H₂₁NO
MW	231.34
InChIKey	QQNKNZXXLAADTO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.1229
PSA	29.1
MR	75.3652
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.51757
PM7_Total_Energy_ev	-2607.95663
PM7_Electronic_Energy_ev	-18914.33513
PM7_Dipole_Debye	2.27276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	0.007
PM7_COSMO_Area_square_ang	267.7
PM7_COSMO_Volue_cubic_ang	307.59
PM7_Electron_Affinity_ev	-0.007
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.878
PM7_Global_Hardness_ev	4.439
PM7_Global_Softness_ev	0.22527596305474207
PM7_Chemical_Potential_ev	-4.432
PM7_Electronigativity_ev	4.432
PM7_Back_Donation_Energy_ev	-1.10975
PM7_Electrophilicity_ev	2.2125055192610947
OPENEYE_Name	4-piperidyl-(2,4,6-trimethylphenyl)methanone
SMILES	c1c(cc(c(c1C)C(=O)C2CCNCC2)C)C
Canonical_SMILES	O=C(c1c(C)cc(cc1C)C)C1CCNCC1
InChI	1/C15H21NO/c1-10-8-11(2)14(12(3)9-10)15(17)13-4-6-16-7-5-13/h8-9,13,16H,4-7H2,1-3H3
InChI_3D	1S/C15H21NO/c1-10-8-11(2)14(12(3)9-10)15(17)13-4-6-16-7-5-13/h8-9,13,16H,4-7H2,1-3H3
AuxInfo	1/0/N:13,14,15,8,9,10,11,1,2,4,5,6,12,3,7,16,17/E:(2,3)(4,5)(6,7)(8,9)(11,12)/rA:38nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;;s8;s9;s7s8s9;s4;s5;s6;s10s11;d7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:-1.0345,-2.8161,0;.5937,-3.4158,0;.2991,-1.706,0;-.3969,-3.5865,0;-.6915,-1.8767,0;.9467,-2.4747,0;.642,-.7667,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.744,-4.5243,0;-1.3324,-1.1091,0;1.9322,-2.3049,0;0,2.0104,0;1.627,-.594,0;-1.5272,-2.901,0;.9125,-3.8011,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.2129,-4.3508,0;-.275,-4.6979,0;-.9175,-4.9933,0;-.9486,-.7886,0;-1.6528,-.7253,0;-1.7162,-1.4295,0;2.0171,-2.7977,0;1.8473,-1.8122,0;2.425,-2.22,0;0,2.5104,0;
Duplicates	ChEBI192598_p0;ChEBI194292_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192598_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192598_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192598_p0.sdf