CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49385_p7 (14237)

Formula C₁₂H₃₀N₂

MW 202.38

InChIKey QFTYSVGGYOXFRQ-IEPRCSCVNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 1.3712

PSA 55.28

MR 67.7282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 273.39914

PM7_Total_Energy_ev -2238.21836

PM7_Electronic_Energy_ev -14640.20998

PM7_Dipole_Debye 0.0108

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -15.149

PM7_LUMO_Energy_ev -5.081

PM7_COSMO_Area_square_ang 312.16

PM7_COSMO_Volue_cubic_ang 312.62

PM7_Electron_Affinity_ev 5.081

PM7_Ionization_Energy_ev 15.149

PM7_Energy_Gap_ev 10.068

PM7_Global_Hardness_ev 5.034

PM7_Global_Softness_ev 0.1986491855383393

PM7_Chemical_Potential_ev -10.115

PM7_Electronigativity_ev 10.115

PM7_Back_Donation_Energy_ev -1.2585

PM7_Electrophilicity_ev 10.162219408025427

OPENEYE_Name 12-azaniumyldodecylammonium

SMILES C(CCCCCC[NH3+])CCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCCCCCCCC[NH3+]

InChI 1/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2/p+2/fC12H30N2/h13-14H/q+2

InChI_3D 1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:44nCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s13;s14;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2,1,0;4,0,0;-2,2,0;5,0,0;-2,3,0;6,0,0;-2,4,0;7,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2.5,0,0;-2,-.5,0;3,.5,0;3,-.5,0;-2.5,1,0;-1.5,1,0;4,.5,0;4,-.5,0;-2.5,2,0;-1.5,2,0;5,.5,0;5,-.5,0;-2.5,3,0;-1.5,3,0;6,.5,0;6,-.5,0;-2.5,4,0;-1.5,4,0;7,.5,0;7,-.5,0;-2,4.5,0;7.5,0,0;

Duplicates ChEBI49385_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49385_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49385_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49385_p7.sdf

Formula	C₁₂H₃₀N₂
MW	202.38
InChIKey	QFTYSVGGYOXFRQ-IEPRCSCVNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	1.3712
PSA	55.28
MR	67.7282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	273.39914
PM7_Total_Energy_ev	-2238.21836
PM7_Electronic_Energy_ev	-14640.20998
PM7_Dipole_Debye	0.0108
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-15.149
PM7_LUMO_Energy_ev	-5.081
PM7_COSMO_Area_square_ang	312.16
PM7_COSMO_Volue_cubic_ang	312.62
PM7_Electron_Affinity_ev	5.081
PM7_Ionization_Energy_ev	15.149
PM7_Energy_Gap_ev	10.068
PM7_Global_Hardness_ev	5.034
PM7_Global_Softness_ev	0.1986491855383393
PM7_Chemical_Potential_ev	-10.115
PM7_Electronigativity_ev	10.115
PM7_Back_Donation_Energy_ev	-1.2585
PM7_Electrophilicity_ev	10.162219408025427
OPENEYE_Name	12-azaniumyldodecylammonium
SMILES	C(CCCCCC[NH3+])CCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCCCCCCC[NH3+]
InChI	1/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2/p+2/fC12H30N2/h13-14H/q+2
InChI_3D	1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:44nCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s13;s14;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2,1,0;4,0,0;-2,2,0;5,0,0;-2,3,0;6,0,0;-2,4,0;7,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2.5,0,0;-2,-.5,0;3,.5,0;3,-.5,0;-2.5,1,0;-1.5,1,0;4,.5,0;4,-.5,0;-2.5,2,0;-1.5,2,0;5,.5,0;5,-.5,0;-2.5,3,0;-1.5,3,0;6,.5,0;6,-.5,0;-2.5,4,0;-1.5,4,0;7,.5,0;7,-.5,0;-2,4.5,0;7.5,0,0;
Duplicates	ChEBI49385_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49385_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49385_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49385_p7.sdf