CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195091 (108287)

Formula C₁₂H₁₆N₂O

MW 204.27

InChIKey YFBOBXSXWBMZCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 1.358

PSA 23.55

MR 67.709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.35244

PM7_Total_Energy_ev -2357.38689

PM7_Electronic_Energy_ev -14920.94971

PM7_Dipole_Debye 3.25

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.098

PM7_LUMO_Energy_ev 0.329

PM7_COSMO_Area_square_ang 243.42

PM7_COSMO_Volue_cubic_ang 259.08

PM7_Electron_Affinity_ev -0.329

PM7_Ionization_Energy_ev 8.098

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -3.8845

PM7_Electronigativity_ev 3.8845

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 1.7905945472884774

OPENEYE_Name 1-(4-phenylpiperazin-1-yl)ethanone

SMILES c1ccc(cc1)N2CCN(CC2)C(=O)C

Canonical_SMILES CC(=O)N1CCN(CC1)c1ccccc1

InChI 1/C12H16N2O/c1-11(15)13-7-9-14(10-8-13)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3

InChI_3D 1S/C12H16N2O/c1-11(15)13-7-9-14(10-8-13)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3

AuxInfo 1/0/N:12,1,2,3,4,5,10,11,8,9,7,6,14,13,15/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s7;s6s8s9;s7s10s11;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;

Duplicates ChEBI195091

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195091.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195091.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195091.sdf

Formula	C₁₂H₁₆N₂O
MW	204.27
InChIKey	YFBOBXSXWBMZCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	1.358
PSA	23.55
MR	67.709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.35244
PM7_Total_Energy_ev	-2357.38689
PM7_Electronic_Energy_ev	-14920.94971
PM7_Dipole_Debye	3.25
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.098
PM7_LUMO_Energy_ev	0.329
PM7_COSMO_Area_square_ang	243.42
PM7_COSMO_Volue_cubic_ang	259.08
PM7_Electron_Affinity_ev	-0.329
PM7_Ionization_Energy_ev	8.098
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-3.8845
PM7_Electronigativity_ev	3.8845
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	1.7905945472884774
OPENEYE_Name	1-(4-phenylpiperazin-1-yl)ethanone
SMILES	c1ccc(cc1)N2CCN(CC2)C(=O)C
Canonical_SMILES	CC(=O)N1CCN(CC1)c1ccccc1
InChI	1/C12H16N2O/c1-11(15)13-7-9-14(10-8-13)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChI_3D	1S/C12H16N2O/c1-11(15)13-7-9-14(10-8-13)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
AuxInfo	1/0/N:12,1,2,3,4,5,10,11,8,9,7,6,14,13,15/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s7;s6s8s9;s7s10s11;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;
Duplicates	ChEBI195091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195091.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195091.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195091.sdf