CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183388_s0_p0 (98202)

Formula C₁₇H₂₅NO

MW 259.39

InChIKey IKKXRCRMSQZNLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 3.6885

PSA 20.31

MR 84.9145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.10661

PM7_Total_Energy_ev -2907.23629

PM7_Electronic_Energy_ev -22341.23699

PM7_Dipole_Debye 5.10794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 315.61

PM7_COSMO_Volue_cubic_ang 355.73

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 2.4094706670637285

OPENEYE_Name (2~{S})-1-(3,4-dimethylphenyl)-2-pyrrolidin-1-yl-pentan-1-one

SMILES c1cc(c(cc1C(=O)C(CCC)N2CCCC2)C)C

Canonical_SMILES CCC[C@@H](C(=O)c1ccc(c(c1)C)C)N1CCCC1

InChI 1/C17H25NO/c1-4-7-16(18-10-5-6-11-18)17(19)15-9-8-13(2)14(3)12-15/h8-9,12,16H,4-7,10-11H2,1-3H3

InChI_3D 1S/C17H25NO/c1-4-7-16(18-10-5-6-11-18)17(19)15-9-8-13(2)14(3)12-15/h8-9,12,16H,4-7,10-11H2,1-3H3/t16-/m0/s1

AuxInfo 1/0/N:14,12,13,15,8,9,16,2,1,10,11,3,5,6,4,17,7,18,19/E:(5,6)(10,11)/rA:44cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;s5;s6;;s14;s15;s7s16;s10s11s17;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:1.4967,5.0269,0;1.9916,5.8959,0;3.002,4.1639,0;1.9968,4.1609,0;2.9968,5.8989,0;3.5071,5.0329,0;1.4981,3.2941,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.4917,6.7679,0;4.5071,5.0359,0;-2.5019,3.288,0;-1.5019,3.2895,0;-.5019,3.2911,0;.4981,3.2926,0;.5008,1.5426,0;1.9994,2.4289,0;.9967,5.0254,0;1.7397,6.3278,0;3.252,3.7309,0;.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;3.0572,7.0153,0;3.9262,6.5205,0;3.7391,7.2024,0;4.5056,5.5359,0;4.5086,4.5359,0;5.0071,5.0374,0;-2.5011,2.788,0;-2.5026,3.788,0;-3.0019,3.2872,0;-1.5026,3.7895,0;-1.5011,2.7895,0;-.5026,3.7911,0;-.5011,2.7911,0;.4974,3.7926,0;

Duplicates ChEBI183388_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183388_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183388_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183388_s0_p0.sdf

Formula	C₁₇H₂₅NO
MW	259.39
InChIKey	IKKXRCRMSQZNLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	3.6885
PSA	20.31
MR	84.9145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.10661
PM7_Total_Energy_ev	-2907.23629
PM7_Electronic_Energy_ev	-22341.23699
PM7_Dipole_Debye	5.10794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	315.61
PM7_COSMO_Volue_cubic_ang	355.73
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	2.4094706670637285
OPENEYE_Name	(2~{S})-1-(3,4-dimethylphenyl)-2-pyrrolidin-1-yl-pentan-1-one
SMILES	c1cc(c(cc1C(=O)C(CCC)N2CCCC2)C)C
Canonical_SMILES	CCC[C@@H](C(=O)c1ccc(c(c1)C)C)N1CCCC1
InChI	1/C17H25NO/c1-4-7-16(18-10-5-6-11-18)17(19)15-9-8-13(2)14(3)12-15/h8-9,12,16H,4-7,10-11H2,1-3H3
InChI_3D	1S/C17H25NO/c1-4-7-16(18-10-5-6-11-18)17(19)15-9-8-13(2)14(3)12-15/h8-9,12,16H,4-7,10-11H2,1-3H3/t16-/m0/s1
AuxInfo	1/0/N:14,12,13,15,8,9,16,2,1,10,11,3,5,6,4,17,7,18,19/E:(5,6)(10,11)/rA:44cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;s5;s6;;s14;s15;s7s16;s10s11s17;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:1.4967,5.0269,0;1.9916,5.8959,0;3.002,4.1639,0;1.9968,4.1609,0;2.9968,5.8989,0;3.5071,5.0329,0;1.4981,3.2941,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.4917,6.7679,0;4.5071,5.0359,0;-2.5019,3.288,0;-1.5019,3.2895,0;-.5019,3.2911,0;.4981,3.2926,0;.5008,1.5426,0;1.9994,2.4289,0;.9967,5.0254,0;1.7397,6.3278,0;3.252,3.7309,0;.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;3.0572,7.0153,0;3.9262,6.5205,0;3.7391,7.2024,0;4.5056,5.5359,0;4.5086,4.5359,0;5.0071,5.0374,0;-2.5011,2.788,0;-2.5026,3.788,0;-3.0019,3.2872,0;-1.5026,3.7895,0;-1.5011,2.7895,0;-.5026,3.7911,0;-.5011,2.7911,0;.4974,3.7926,0;
Duplicates	ChEBI183388_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183388_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183388_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183388_s0_p0.sdf