CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191150_p0 (105012)

Formula C₉H₂₀N₂

MW 156.27

InChIKey OUXRMEUJNPVXMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.409

PSA 15.27

MR 52.8757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.32384

PM7_Total_Energy_ev -1748.05574

PM7_Electronic_Energy_ev -11225.40293

PM7_Dipole_Debye 2.29012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev 2.668

PM7_COSMO_Area_square_ang 208.73

PM7_COSMO_Volue_cubic_ang 226.72

PM7_Electron_Affinity_ev -2.668

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 11.169

PM7_Global_Hardness_ev 5.5845

PM7_Global_Softness_ev 0.17906706061420002

PM7_Chemical_Potential_ev -2.9165

PM7_Electronigativity_ev 2.9165

PM7_Back_Donation_Energy_ev -1.396125

PM7_Electrophilicity_ev 0.7615697242367266

OPENEYE_Name ~{N},~{N}-diethylpiperidin-4-amine

SMILES C1CNCCC1N(CC)CC

Canonical_SMILES CCN(C1CCNCC1)CC

InChI 1/C9H20N2/c1-3-11(4-2)9-5-7-10-8-6-9/h9-10H,3-8H2,1-2H3

InChI_3D 1S/C9H20N2/c1-3-11(4-2)9-5-7-10-8-6-9/h9-10H,3-8H2,1-2H3

AuxInfo 1/0/N:6,7,8,9,1,2,3,4,5,10,11/E:(1,2)(3,4)(5,6)(7,8)/rA:31nCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;;;s6;s7;s3s4;s5s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.4377,-3.2204,0;3.0935,-.9963,0;.7807,-2.281,0;2.1086,-1.169,0;0,2.0104,0;1.1236,-1.3417,0;-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;-.032,-3.0489,0;.9074,-3.3919,0;.2663,-3.6901,0;3.1799,-1.4888,0;3.0072,-.5038,0;3.586,-.9099,0;.311,-2.1096,0;1.2503,-2.4525,0;2.1949,-1.6615,0;2.0222,-.6765,0;0,2.5104,0;

Duplicates ChEBI191150_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191150_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191150_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191150_p0.sdf

Formula	C₉H₂₀N₂
MW	156.27
InChIKey	OUXRMEUJNPVXMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.409
PSA	15.27
MR	52.8757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.32384
PM7_Total_Energy_ev	-1748.05574
PM7_Electronic_Energy_ev	-11225.40293
PM7_Dipole_Debye	2.29012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	2.668
PM7_COSMO_Area_square_ang	208.73
PM7_COSMO_Volue_cubic_ang	226.72
PM7_Electron_Affinity_ev	-2.668
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	11.169
PM7_Global_Hardness_ev	5.5845
PM7_Global_Softness_ev	0.17906706061420002
PM7_Chemical_Potential_ev	-2.9165
PM7_Electronigativity_ev	2.9165
PM7_Back_Donation_Energy_ev	-1.396125
PM7_Electrophilicity_ev	0.7615697242367266
OPENEYE_Name	~{N},~{N}-diethylpiperidin-4-amine
SMILES	C1CNCCC1N(CC)CC
Canonical_SMILES	CCN(C1CCNCC1)CC
InChI	1/C9H20N2/c1-3-11(4-2)9-5-7-10-8-6-9/h9-10H,3-8H2,1-2H3
InChI_3D	1S/C9H20N2/c1-3-11(4-2)9-5-7-10-8-6-9/h9-10H,3-8H2,1-2H3
AuxInfo	1/0/N:6,7,8,9,1,2,3,4,5,10,11/E:(1,2)(3,4)(5,6)(7,8)/rA:31nCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;;;s6;s7;s3s4;s5s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.4377,-3.2204,0;3.0935,-.9963,0;.7807,-2.281,0;2.1086,-1.169,0;0,2.0104,0;1.1236,-1.3417,0;-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;-.032,-3.0489,0;.9074,-3.3919,0;.2663,-3.6901,0;3.1799,-1.4888,0;3.0072,-.5038,0;3.586,-.9099,0;.311,-2.1096,0;1.2503,-2.4525,0;2.1949,-1.6615,0;2.0222,-.6765,0;0,2.5104,0;
Duplicates	ChEBI191150_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191150_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191150_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191150_p0.sdf