CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI75_p0 (89)

Formula C₁₃H₂₄N₂O

MW 224.35

InChIKey JFMCQBGTUJUOAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.2775

PSA 41.13

MR 74.0104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.7905

PM7_Total_Energy_ev -2589.02984

PM7_Electronic_Energy_ev -18070.04314

PM7_Dipole_Debye 0.15391

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev 0.737

PM7_COSMO_Area_square_ang 276.76

PM7_COSMO_Volue_cubic_ang 301.06

PM7_Electron_Affinity_ev -0.737

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 9.742

PM7_Global_Hardness_ev 4.871

PM7_Global_Softness_ev 0.20529665366454528

PM7_Chemical_Potential_ev -4.134

PM7_Electronigativity_ev 4.134

PM7_Back_Donation_Energy_ev -1.21775

PM7_Electrophilicity_ev 1.7542553890371586

OPENEYE_Name 1,3-bis[(2~{R})-2-piperidyl]propan-2-one

SMILES C(=O)(CC1CCCCN1)CC2CCCCN2

Canonical_SMILES O=C(C[C@H]1CCCCN1)C[C@H]1CCCCN1

InChI 1/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2

InChI_3D 1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/t11-,12-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,12,13,10,11,1,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:40cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s1s10;s1s11;s8s10;s9s11;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;/rC:1.8182,4.0831,0;;-.8088,7.6993,0;-.8675,.4975,0;.0558,8.2018,0;.8675,.4975,0;-.8117,6.6993,0;-.8675,1.5027,0;.9263,7.6992,0;.8675,1.5027,0;.0588,6.1967,0;1.4725,3.1448,0;1.1784,4.8517,0;0,2.0104,0;.9323,6.6941,0;2.8037,4.2529,0;.321,-.3833,0;-.321,-.3833,0;-1.3013,7.613,0;-.9802,8.169,0;-1.0376,.0273,0;-1.36,.5838,0;-.2663,8.5842,0;.3768,8.5852,0;1.36,.5838,0;1.0376,.0273,0;-.9831,6.2296,0;-1.3039,6.7871,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0964,8.1694,0;1.4191,7.6144,0;1.3597,1.4149,0;-.2633,5.8143,0;1.9417,2.9719,0;1.0033,3.3177,0;.7942,4.5318,0;1.5627,5.1716,0;0,2.5104,0;1.3653,6.4441,0;

Duplicates ChEBI75_p0;ChEBI2702_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI75_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI75_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI75_p0.sdf

Formula	C₁₃H₂₄N₂O
MW	224.35
InChIKey	JFMCQBGTUJUOAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.2775
PSA	41.13
MR	74.0104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.7905
PM7_Total_Energy_ev	-2589.02984
PM7_Electronic_Energy_ev	-18070.04314
PM7_Dipole_Debye	0.15391
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	0.737
PM7_COSMO_Area_square_ang	276.76
PM7_COSMO_Volue_cubic_ang	301.06
PM7_Electron_Affinity_ev	-0.737
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	9.742
PM7_Global_Hardness_ev	4.871
PM7_Global_Softness_ev	0.20529665366454528
PM7_Chemical_Potential_ev	-4.134
PM7_Electronigativity_ev	4.134
PM7_Back_Donation_Energy_ev	-1.21775
PM7_Electrophilicity_ev	1.7542553890371586
OPENEYE_Name	1,3-bis[(2~{R})-2-piperidyl]propan-2-one
SMILES	C(=O)(CC1CCCCN1)CC2CCCCN2
Canonical_SMILES	O=C(C[C@H]1CCCCN1)C[C@H]1CCCCN1
InChI	1/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2
InChI_3D	1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/t11-,12-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,12,13,10,11,1,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:40cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s1s10;s1s11;s8s10;s9s11;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;/rC:1.8182,4.0831,0;;-.8088,7.6993,0;-.8675,.4975,0;.0558,8.2018,0;.8675,.4975,0;-.8117,6.6993,0;-.8675,1.5027,0;.9263,7.6992,0;.8675,1.5027,0;.0588,6.1967,0;1.4725,3.1448,0;1.1784,4.8517,0;0,2.0104,0;.9323,6.6941,0;2.8037,4.2529,0;.321,-.3833,0;-.321,-.3833,0;-1.3013,7.613,0;-.9802,8.169,0;-1.0376,.0273,0;-1.36,.5838,0;-.2663,8.5842,0;.3768,8.5852,0;1.36,.5838,0;1.0376,.0273,0;-.9831,6.2296,0;-1.3039,6.7871,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0964,8.1694,0;1.4191,7.6144,0;1.3597,1.4149,0;-.2633,5.8143,0;1.9417,2.9719,0;1.0033,3.3177,0;.7942,4.5318,0;1.5627,5.1716,0;0,2.5104,0;1.3653,6.4441,0;
Duplicates	ChEBI75_p0;ChEBI2702_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI75_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI75_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI75_p0.sdf