CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189127_p7 (103374)

Formula C₁₃H₁₉N₂O

MW 219.31

InChIKey CYTIQZKDSHKYGB-ZGMASJMQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.3345

PSA 36.92

MR 70.4494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.92604

PM7_Total_Energy_ev -2514.82467

PM7_Electronic_Energy_ev -17524.65631

PM7_Dipole_Debye 12.9778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.906

PM7_LUMO_Energy_ev -3.676

PM7_COSMO_Area_square_ang 252.69

PM7_COSMO_Volue_cubic_ang 282.66

PM7_Electron_Affinity_ev 3.676

PM7_Ionization_Energy_ev 11.906

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -7.791

PM7_Electronigativity_ev 7.791

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 7.3754168894289185

OPENEYE_Name ~{N}-phenyl-~{N}-piperidin-1-ium-4-yl-acetamide

SMILES c1ccc(cc1)N(C(=O)C)C2CC[NH2+]CC2

Canonical_SMILES CC(=O)N(c1ccccc1)C1CC[NH2+]CC1

InChI 1/C13H18N2O/c1-11(16)15(12-5-3-2-4-6-12)13-7-9-14-10-8-13/h2-6,13-14H,7-10H2,1H3/p+1/fC13H19N2O/h14H/q+1

InChI_3D 1S/C13H18N2O/c1-11(16)15(12-5-3-2-4-6-12)13-7-9-14-10-8-13/h2-6,13-14H,7-10H2,1H3/p+1

AuxInfo 1/1/N:13,1,2,3,4,5,8,9,10,11,7,6,12,14,15,16/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:35nCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8s9;s7;s10s11;s6s7s12;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;/rC:-.166,-4.874,0;-.8103,-4.1092,0;.8195,-4.7042,0;-.4655,-3.165,0;1.1642,-3.76,0;.5235,-2.9855,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7506,-1.9356,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-.3374,-5.3437,0;-1.3026,-4.1963,0;1.14,-5.088,0;-.7877,-2.7826,0;1.657,-3.6751,0;-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;-.321,-.3833,0;3.1339,-1.6146,0;2.3673,-2.2567,0;3.0716,-2.319,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI189127_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189127_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189127_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189127_p7.sdf

Formula	C₁₃H₁₉N₂O
MW	219.31
InChIKey	CYTIQZKDSHKYGB-ZGMASJMQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.3345
PSA	36.92
MR	70.4494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.92604
PM7_Total_Energy_ev	-2514.82467
PM7_Electronic_Energy_ev	-17524.65631
PM7_Dipole_Debye	12.9778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.906
PM7_LUMO_Energy_ev	-3.676
PM7_COSMO_Area_square_ang	252.69
PM7_COSMO_Volue_cubic_ang	282.66
PM7_Electron_Affinity_ev	3.676
PM7_Ionization_Energy_ev	11.906
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-7.791
PM7_Electronigativity_ev	7.791
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	7.3754168894289185
OPENEYE_Name	~{N}-phenyl-~{N}-piperidin-1-ium-4-yl-acetamide
SMILES	c1ccc(cc1)N(C(=O)C)C2CC[NH2+]CC2
Canonical_SMILES	CC(=O)N(c1ccccc1)C1CC[NH2+]CC1
InChI	1/C13H18N2O/c1-11(16)15(12-5-3-2-4-6-12)13-7-9-14-10-8-13/h2-6,13-14H,7-10H2,1H3/p+1/fC13H19N2O/h14H/q+1
InChI_3D	1S/C13H18N2O/c1-11(16)15(12-5-3-2-4-6-12)13-7-9-14-10-8-13/h2-6,13-14H,7-10H2,1H3/p+1
AuxInfo	1/1/N:13,1,2,3,4,5,8,9,10,11,7,6,12,14,15,16/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:35nCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8s9;s7;s10s11;s6s7s12;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;/rC:-.166,-4.874,0;-.8103,-4.1092,0;.8195,-4.7042,0;-.4655,-3.165,0;1.1642,-3.76,0;.5235,-2.9855,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7506,-1.9356,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-.3374,-5.3437,0;-1.3026,-4.1963,0;1.14,-5.088,0;-.7877,-2.7826,0;1.657,-3.6751,0;-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;-.321,-.3833,0;3.1339,-1.6146,0;2.3673,-2.2567,0;3.0716,-2.319,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI189127_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189127_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189127_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189127_p7.sdf