CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188827 (103110)

Formula C₁₂H₁₅NO

MW 189.26

InChIKey YXTROGRGRSPWKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.2506

PSA 20.31

MR 60.5615

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.26627

PM7_Total_Energy_ev -2158.09139

PM7_Electronic_Energy_ev -13470.83281

PM7_Dipole_Debye 4.40155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 224.96

PM7_COSMO_Volue_cubic_ang 244.41

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 8.947

PM7_Global_Hardness_ev 4.4735

PM7_Global_Softness_ev 0.22353861629596514

PM7_Chemical_Potential_ev -4.6295

PM7_Electronigativity_ev 4.6295

PM7_Back_Donation_Energy_ev -1.118375

PM7_Electrophilicity_ev 2.395470017883089

OPENEYE_Name phenyl(1-piperidyl)methanone

SMILES c1ccc(cc1)C(=O)N2CCCCC2

Canonical_SMILES O=C(c1ccccc1)N1CCCCC1

InChI 1/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2

InChI_3D 1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2

AuxInfo 1/0/N:1,8,2,3,9,10,4,5,11,12,6,7,13,14/E:(3,4)(5,6)(7,8)(9,10)/rA:29nCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;s10;s7s11s12;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:3.2566,4.8906,0;3.2595,3.8906,0;2.392,5.3931,0;2.389,3.388,0;1.5215,4.8905,0;1.5155,3.8854,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;3.6896,5.1406,0;3.6929,3.6412,0;2.3927,5.8931,0;2.3905,2.888,0;1.0892,5.1418,0;.321,-.3833,0;-.321,-.3833,0;-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;

Duplicates ChEBI188827

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188827.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188827.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188827.sdf

Formula	C₁₂H₁₅NO
MW	189.26
InChIKey	YXTROGRGRSPWKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.2506
PSA	20.31
MR	60.5615
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.26627
PM7_Total_Energy_ev	-2158.09139
PM7_Electronic_Energy_ev	-13470.83281
PM7_Dipole_Debye	4.40155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	224.96
PM7_COSMO_Volue_cubic_ang	244.41
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	8.947
PM7_Global_Hardness_ev	4.4735
PM7_Global_Softness_ev	0.22353861629596514
PM7_Chemical_Potential_ev	-4.6295
PM7_Electronigativity_ev	4.6295
PM7_Back_Donation_Energy_ev	-1.118375
PM7_Electrophilicity_ev	2.395470017883089
OPENEYE_Name	phenyl(1-piperidyl)methanone
SMILES	c1ccc(cc1)C(=O)N2CCCCC2
Canonical_SMILES	O=C(c1ccccc1)N1CCCCC1
InChI	1/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2
InChI_3D	1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2
AuxInfo	1/0/N:1,8,2,3,9,10,4,5,11,12,6,7,13,14/E:(3,4)(5,6)(7,8)(9,10)/rA:29nCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;s10;s7s11s12;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:3.2566,4.8906,0;3.2595,3.8906,0;2.392,5.3931,0;2.389,3.388,0;1.5215,4.8905,0;1.5155,3.8854,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;3.6896,5.1406,0;3.6929,3.6412,0;2.3927,5.8931,0;2.3905,2.888,0;1.0892,5.1418,0;.321,-.3833,0;-.321,-.3833,0;-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;
Duplicates	ChEBI188827
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188827.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188827.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188827.sdf