CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2670_p7 (750)

Formula C₁₂H₂₁N₂O

MW 209.31

InChIKey APKLQIQRPUDADG-DDVBBTBQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 0.83

logP 2.1356

PSA 36.92

MR 69.7864

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.71481

PM7_Total_Energy_ev -2419.57533

PM7_Electronic_Energy_ev -16537.10631

PM7_Dipole_Debye 11.57571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.137

PM7_LUMO_Energy_ev -3.671

PM7_COSMO_Area_square_ang 253.66

PM7_COSMO_Volue_cubic_ang 275.07

PM7_Electron_Affinity_ev 3.671

PM7_Ionization_Energy_ev 12.137

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -7.904

PM7_Electronigativity_ev 7.904

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 7.3793073470351995

OPENEYE_Name 1-[5-[(2~{R})-piperidin-1-ium-2-yl]-3,4-dihydro-2~{H}-pyridin-1-yl]ethanone

SMILES C1=C(CCCN1C(=O)C)C2CCCC[NH2+]2

Canonical_SMILES CC(=O)N1CCCC(=C1)[C@H]1CCCC[NH2+]1

InChI 1/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/p+1/fC12H21N2O/h13H/q+1

InChI_3D 1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:12,6,7,5,4,8,10,9,1,3,2,11,13,14,15/F:m/rA:36cCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;;s6;s6;s5;s7;s2s8;s3;s10s11;s1s3s9;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;0,3.0104,0;;.8675,.4975,0;-4.009,-.982,0;-4.3588,-.0451,0;-3.0237,-1.1532,0;.8675,1.5027,0;-3.7168,.7284,0;-2.3818,-.3797,0;-.866,3.5104,0;-2.7251,.565,0;0,2.0104,0;.866,3.5104,0;-1.3012,1.7514,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-4.0068,-1.482,0;-4.5009,-1.0719,0;-4.79,-.2983,0;-4.6826,.3358,0;-2.5896,-1.4013,0;-3.1931,-1.6236,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.1517,.9752,0;-3.5502,1.1998,0;-2.0591,-.7616,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-2.7287,1.065,0;-2.233,.6535,0;

Duplicates ChEBI2670_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2670_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2670_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2670_p7.sdf

Formula	C₁₂H₂₁N₂O
MW	209.31
InChIKey	APKLQIQRPUDADG-DDVBBTBQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	0.83
logP	2.1356
PSA	36.92
MR	69.7864
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.71481
PM7_Total_Energy_ev	-2419.57533
PM7_Electronic_Energy_ev	-16537.10631
PM7_Dipole_Debye	11.57571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.137
PM7_LUMO_Energy_ev	-3.671
PM7_COSMO_Area_square_ang	253.66
PM7_COSMO_Volue_cubic_ang	275.07
PM7_Electron_Affinity_ev	3.671
PM7_Ionization_Energy_ev	12.137
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-7.904
PM7_Electronigativity_ev	7.904
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	7.3793073470351995
OPENEYE_Name	1-[5-[(2~{R})-piperidin-1-ium-2-yl]-3,4-dihydro-2~{H}-pyridin-1-yl]ethanone
SMILES	C1=C(CCCN1C(=O)C)C2CCCC[NH2+]2
Canonical_SMILES	CC(=O)N1CCCC(=C1)[C@H]1CCCC[NH2+]1
InChI	1/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/p+1/fC12H21N2O/h13H/q+1
InChI_3D	1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:12,6,7,5,4,8,10,9,1,3,2,11,13,14,15/F:m/rA:36cCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;;s6;s6;s5;s7;s2s8;s3;s10s11;s1s3s9;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;0,3.0104,0;;.8675,.4975,0;-4.009,-.982,0;-4.3588,-.0451,0;-3.0237,-1.1532,0;.8675,1.5027,0;-3.7168,.7284,0;-2.3818,-.3797,0;-.866,3.5104,0;-2.7251,.565,0;0,2.0104,0;.866,3.5104,0;-1.3012,1.7514,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-4.0068,-1.482,0;-4.5009,-1.0719,0;-4.79,-.2983,0;-4.6826,.3358,0;-2.5896,-1.4013,0;-3.1931,-1.6236,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.1517,.9752,0;-3.5502,1.1998,0;-2.0591,-.7616,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-2.7287,1.065,0;-2.233,.6535,0;
Duplicates	ChEBI2670_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2670_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2670_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2670_p7.sdf