CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194461_s0_p7 (107681)

Formula C₁₂H₂₆N

MW 184.34

InChIKey DYZADDXQHPDPNW-NKMOOYMPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.3066

PSA 4.44

MR 65.4577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.7993

PM7_Total_Energy_ev -2006.01638

PM7_Electronic_Energy_ev -14260.02993

PM7_Dipole_Debye 10.02405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.739

PM7_LUMO_Energy_ev -3.678

PM7_COSMO_Area_square_ang 256.22

PM7_COSMO_Volue_cubic_ang 280.18

PM7_Electron_Affinity_ev 3.678

PM7_Ionization_Energy_ev 13.739

PM7_Energy_Gap_ev 10.061

PM7_Global_Hardness_ev 5.0305

PM7_Global_Softness_ev 0.19878739687903788

PM7_Chemical_Potential_ev -8.7085

PM7_Electronigativity_ev 8.7085

PM7_Back_Donation_Energy_ev -1.257625

PM7_Electrophilicity_ev 7.537816544081105

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

SMILES C1CC(C[NH+](C1)CC)CC(C)CC

Canonical_SMILES CC[C@@H](C[C@H]1CCC[N@H+](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/p+1/fC12H26N/h13H/q+1

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

AuxInfo 1/1/N:6,7,8,10,11,1,2,3,9,4,12,5,13/F:m/rA:39cCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.8074,1.1883,0;-1.7718,4.1135,0;2.6648,1.8279,0;1.8525,.6702,0;3.8224,1.0156,0;-1.1275,3.3488,0;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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;2.9238,.3504,0;.3221,2.3928,0;

Duplicates ChEBI194461_s0_p7;ChEBI194462_p7;ChEBI194463_p7;ChEBI194464_p7;ChEBI194465_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194461_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194461_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194461_s0_p7.sdf

Formula	C₁₂H₂₆N
MW	184.34
InChIKey	DYZADDXQHPDPNW-NKMOOYMPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.3066
PSA	4.44
MR	65.4577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.7993
PM7_Total_Energy_ev	-2006.01638
PM7_Electronic_Energy_ev	-14260.02993
PM7_Dipole_Debye	10.02405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.739
PM7_LUMO_Energy_ev	-3.678
PM7_COSMO_Area_square_ang	256.22
PM7_COSMO_Volue_cubic_ang	280.18
PM7_Electron_Affinity_ev	3.678
PM7_Ionization_Energy_ev	13.739
PM7_Energy_Gap_ev	10.061
PM7_Global_Hardness_ev	5.0305
PM7_Global_Softness_ev	0.19878739687903788
PM7_Chemical_Potential_ev	-8.7085
PM7_Electronigativity_ev	8.7085
PM7_Back_Donation_Energy_ev	-1.257625
PM7_Electrophilicity_ev	7.537816544081105
OPENEYE_Name	(1~{R},3~{R})-1-ethyl-3-[(2~{S})-2-methylbutyl]piperidin-1-ium
SMILES	C1CC(C[NH+](C1)CC)CC(C)CC
Canonical_SMILES	CC[C@@H](C[C@H]1CCC[N@H+](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/p+1/fC12H26N/h13H/q+1
InChI_3D	1S/C12H25N/c1-4-11(3)9-12-7-6-8-13(5-2)10-12/h11-12H,4-10H2,1-3H3/p+1/t11-,12+/m0/s1
AuxInfo	1/1/N:6,7,8,10,11,1,2,3,9,4,12,5,13/F:m/rA:39cCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.8074,1.1883,0;-1.7718,4.1135,0;2.6648,1.8279,0;1.8525,.6702,0;3.8224,1.0156,0;-1.1275,3.3488,0;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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;2.9238,.3504,0;.3221,2.3928,0;
Duplicates	ChEBI194461_s0_p7;ChEBI194462_p7;ChEBI194463_p7;ChEBI194464_p7;ChEBI194465_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194461_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194461_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194461_s0_p7.sdf