CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180548_s0_p0 (96360)

Formula C₁₃H₁₇NO

MW 203.28

InChIKey KPUJAQRFIJAORQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

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 2.65

logP 2.2915

PSA 20.31

MR 65.3685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.92893

PM7_Total_Energy_ev -2307.07679

PM7_Electronic_Energy_ev -15012.89448

PM7_Dipole_Debye 4.19408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 245.82

PM7_COSMO_Volue_cubic_ang 269.64

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 2.584347232382346

OPENEYE_Name (2~{S})-1-phenyl-2-pyrrolidin-1-yl-propan-1-one

SMILES c1ccc(cc1)C(=O)C(C)N2CCCC2

Canonical_SMILES C[C@@H](C(=O)c1ccccc1)N1CCCC1

InChI 1/C13H17NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3

InChI_3D 1S/C13H17NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:12,1,2,3,8,9,4,5,10,11,13,6,7,14,15/E:(3,4)(5,6)(7,8)(9,10)/rA:32cCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;;s7s12;s10s11s13;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;/rC:3.1014,5.8018,0;3.1058,4.8018,0;2.236,6.303,0;2.236,4.2978,0;1.3663,5.7991,0;1.3619,4.7939,0;.4966,4.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5019,3.2911,0;.4981,3.2926,0;.5008,1.5426,0;-.3702,4.7913,0;3.534,6.0524,0;3.5396,4.5531,0;2.236,6.803,0;2.2383,3.7978,0;.9336,6.0497,0;.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;-.5026,3.7911,0;-.5011,2.7911,0;-1.0019,3.2903,0;.9981,3.2934,0;

Duplicates ChEBI180548_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180548_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180548_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180548_s0_p0.sdf

Formula	C₁₃H₁₇NO
MW	203.28
InChIKey	KPUJAQRFIJAORQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
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	2.65
logP	2.2915
PSA	20.31
MR	65.3685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.92893
PM7_Total_Energy_ev	-2307.07679
PM7_Electronic_Energy_ev	-15012.89448
PM7_Dipole_Debye	4.19408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	245.82
PM7_COSMO_Volue_cubic_ang	269.64
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	2.584347232382346
OPENEYE_Name	(2~{S})-1-phenyl-2-pyrrolidin-1-yl-propan-1-one
SMILES	c1ccc(cc1)C(=O)C(C)N2CCCC2
Canonical_SMILES	C[C@@H](C(=O)c1ccccc1)N1CCCC1
InChI	1/C13H17NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3
InChI_3D	1S/C13H17NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:12,1,2,3,8,9,4,5,10,11,13,6,7,14,15/E:(3,4)(5,6)(7,8)(9,10)/rA:32cCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;;s7s12;s10s11s13;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;/rC:3.1014,5.8018,0;3.1058,4.8018,0;2.236,6.303,0;2.236,4.2978,0;1.3663,5.7991,0;1.3619,4.7939,0;.4966,4.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5019,3.2911,0;.4981,3.2926,0;.5008,1.5426,0;-.3702,4.7913,0;3.534,6.0524,0;3.5396,4.5531,0;2.236,6.803,0;2.2383,3.7978,0;.9336,6.0497,0;.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;-.5026,3.7911,0;-.5011,2.7911,0;-1.0019,3.2903,0;.9981,3.2934,0;
Duplicates	ChEBI180548_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180548_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180548_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180548_s0_p0.sdf