CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194461_s0_p0 (107680)

Formula C₁₂H₂₅N

MW 183.34

InChIKey DYZADDXQHPDPNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.0924

PSA 3.24

MR 64.495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.14395

PM7_Total_Energy_ev -1998.50414

PM7_Electronic_Energy_ev -13932.34696

PM7_Dipole_Debye 1.50581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev 3.019

PM7_COSMO_Area_square_ang 254.68

PM7_COSMO_Volue_cubic_ang 276.4

PM7_Electron_Affinity_ev -3.019

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 11.534

PM7_Global_Hardness_ev 5.767

PM7_Global_Softness_ev 0.17340038148083925

PM7_Chemical_Potential_ev -2.748

PM7_Electronigativity_ev 2.748

PM7_Back_Donation_Energy_ev -1.44175

PM7_Electrophilicity_ev 0.6547168371770418

OPENEYE_Name (1~{R},3~{R})-1-ethyl-3-[(2~{S})-2-methylbutyl]piperidine

SMILES C1CC(CN(C1)CC)CC(C)CC

Canonical_SMILES CC[C@@H](C[C@H]1CCCN(C1)CC)C

InChI 1/C12H25N/c1-4-11(3)9-12-7-6-8-13(5-2)10-12/h11-12H,4-10H2,1-3H3

InChI_3D 1S/C12H25N/c1-4-11(3)9-12-7-6-8-13(5-2)10-12/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1

AuxInfo 1/0/N:6,7,8,10,11,1,2,3,9,4,12,5,13/rA:38cCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;;;;s5;s6;s7;s8s9s10;s3s4s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.8074,1.1883,0;0,4.0104,0;2.6648,1.8279,0;1.8525,.6702,0;3.8224,1.0156,0;0,3.0104,0;2.8375,.8429,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;4.8937,.6958,0;4.7211,1.6808,0;5.2999,1.2746,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;3.1572,1.9142,0;2.1723,1.7415,0;2.5784,2.3204,0;1.9388,.1777,0;1.7661,1.1627,0;3.7361,1.5081,0;3.9088,.5231,0;.5,3.0104,0;-.5,3.0104,0;2.9238,.3504,0;

Duplicates ChEBI194461_s0_p0;ChEBI194462_p0;ChEBI194463_p0;ChEBI194464_p0;ChEBI194465_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194461_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194461_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194461_s0_p0.sdf

Formula	C₁₂H₂₅N
MW	183.34
InChIKey	DYZADDXQHPDPNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.0924
PSA	3.24
MR	64.495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.14395
PM7_Total_Energy_ev	-1998.50414
PM7_Electronic_Energy_ev	-13932.34696
PM7_Dipole_Debye	1.50581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	3.019
PM7_COSMO_Area_square_ang	254.68
PM7_COSMO_Volue_cubic_ang	276.4
PM7_Electron_Affinity_ev	-3.019
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	11.534
PM7_Global_Hardness_ev	5.767
PM7_Global_Softness_ev	0.17340038148083925
PM7_Chemical_Potential_ev	-2.748
PM7_Electronigativity_ev	2.748
PM7_Back_Donation_Energy_ev	-1.44175
PM7_Electrophilicity_ev	0.6547168371770418
OPENEYE_Name	(1~{R},3~{R})-1-ethyl-3-[(2~{S})-2-methylbutyl]piperidine
SMILES	C1CC(CN(C1)CC)CC(C)CC
Canonical_SMILES	CC[C@@H](C[C@H]1CCCN(C1)CC)C
InChI	1/C12H25N/c1-4-11(3)9-12-7-6-8-13(5-2)10-12/h11-12H,4-10H2,1-3H3
InChI_3D	1S/C12H25N/c1-4-11(3)9-12-7-6-8-13(5-2)10-12/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
AuxInfo	1/0/N:6,7,8,10,11,1,2,3,9,4,12,5,13/rA:38cCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;;;;s5;s6;s7;s8s9s10;s3s4s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.8074,1.1883,0;0,4.0104,0;2.6648,1.8279,0;1.8525,.6702,0;3.8224,1.0156,0;0,3.0104,0;2.8375,.8429,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;4.8937,.6958,0;4.7211,1.6808,0;5.2999,1.2746,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;3.1572,1.9142,0;2.1723,1.7415,0;2.5784,2.3204,0;1.9388,.1777,0;1.7661,1.1627,0;3.7361,1.5081,0;3.9088,.5231,0;.5,3.0104,0;-.5,3.0104,0;2.9238,.3504,0;
Duplicates	ChEBI194461_s0_p0;ChEBI194462_p0;ChEBI194463_p0;ChEBI194464_p0;ChEBI194465_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194461_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194461_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194461_s0_p0.sdf