CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181456_s0_p0 (96996)

Formula C₁₄H₁₉NO

MW 217.31

InChIKey APSJUNFBAXIXLK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

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 2.94

logP 2.5999

PSA 20.31

MR 70.3345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.97414

PM7_Total_Energy_ev -2457.2472

PM7_Electronic_Energy_ev -16571.79232

PM7_Dipole_Debye 4.59269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.388

PM7_COSMO_Area_square_ang 264.58

PM7_COSMO_Volue_cubic_ang 289.42

PM7_Electron_Affinity_ev 0.388

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 2.475438232451371

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

SMILES c1cc(ccc1C(=O)C(C)N2CCCC2)C

Canonical_SMILES C[C@@H](C(=O)c1ccc(cc1)C)N1CCCC1

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

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/t12-/m0/s1

AuxInfo 1/0/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)/rA:35cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/rC:3.3708,4.8096,0;1.867,5.6748,0;3.8721,5.6809,0;2.3682,6.5461,0;2.3708,4.811,0;3.3733,6.5536,0;1.4981,3.2941,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.872,7.4204,0;-.5019,3.2911,0;.4981,3.2926,0;.5008,1.5426,0;1.9994,2.4289,0;3.6209,4.3766,0;1.367,5.6733,0;4.3721,5.6802,0;2.1163,6.978,0;.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;4.3054,7.1711,0;3.4386,7.6697,0;4.1214,7.8538,0;-.5011,2.7911,0;-.5026,3.7911,0;-1.0019,3.2903,0;.4974,3.7926,0;

Duplicates ChEBI181456_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181456_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181456_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181456_s0_p0.sdf

Formula	C₁₄H₁₉NO
MW	217.31
InChIKey	APSJUNFBAXIXLK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
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	2.94
logP	2.5999
PSA	20.31
MR	70.3345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.97414
PM7_Total_Energy_ev	-2457.2472
PM7_Electronic_Energy_ev	-16571.79232
PM7_Dipole_Debye	4.59269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.388
PM7_COSMO_Area_square_ang	264.58
PM7_COSMO_Volue_cubic_ang	289.42
PM7_Electron_Affinity_ev	0.388
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	2.475438232451371
OPENEYE_Name	(2~{S})-1-(p-tolyl)-2-pyrrolidin-1-yl-propan-1-one
SMILES	c1cc(ccc1C(=O)C(C)N2CCCC2)C
Canonical_SMILES	C[C@@H](C(=O)c1ccc(cc1)C)N1CCCC1
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
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/t12-/m0/s1
AuxInfo	1/0/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)/rA:35cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/rC:3.3708,4.8096,0;1.867,5.6748,0;3.8721,5.6809,0;2.3682,6.5461,0;2.3708,4.811,0;3.3733,6.5536,0;1.4981,3.2941,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.872,7.4204,0;-.5019,3.2911,0;.4981,3.2926,0;.5008,1.5426,0;1.9994,2.4289,0;3.6209,4.3766,0;1.367,5.6733,0;4.3721,5.6802,0;2.1163,6.978,0;.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;4.3054,7.1711,0;3.4386,7.6697,0;4.1214,7.8538,0;-.5011,2.7911,0;-.5026,3.7911,0;-1.0019,3.2903,0;.4974,3.7926,0;
Duplicates	ChEBI181456_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181456_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181456_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181456_s0_p0.sdf