CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49385_p0 (14236)

Formula C₁₂H₂₈N₂

MW 200.37

InChIKey QFTYSVGGYOXFRQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.2054

PSA 52.04

MR 65.2128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.88101

PM7_Total_Energy_ev -2225.45563

PM7_Electronic_Energy_ev -14160.66558

PM7_Dipole_Debye 3.32336

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev 3.491

PM7_COSMO_Area_square_ang 307.03

PM7_COSMO_Volue_cubic_ang 307.91

PM7_Electron_Affinity_ev -3.491

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 13.017

PM7_Global_Hardness_ev 6.5085

PM7_Global_Softness_ev 0.1536452331566413

PM7_Chemical_Potential_ev -3.0175

PM7_Electronigativity_ev 3.0175

PM7_Back_Donation_Energy_ev -1.627125

PM7_Electrophilicity_ev 0.6994934508719367

OPENEYE_Name dodecane-1,12-diamine

SMILES C(CCCCCCN)CCCCCN

Canonical_SMILES NCCCCCCCCCCCCN

InChI 1/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2

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

AuxInfo 1/0/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)/rA:42nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;-5,0,0;6,0,0;-6,0,0;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;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-4,-.5,0;-4,.5,0;5,.5,0;5,-.5,0;-5,-.5,0;-5,.5,0;6,.5,0;6,-.5,0;-6.25,-.433,0;-6.25,.433,0;7.25,.433,0;7.25,-.433,0;

Duplicates ChEBI49385_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49385_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49385_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49385_p0.sdf

Formula	C₁₂H₂₈N₂
MW	200.37
InChIKey	QFTYSVGGYOXFRQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.2054
PSA	52.04
MR	65.2128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.88101
PM7_Total_Energy_ev	-2225.45563
PM7_Electronic_Energy_ev	-14160.66558
PM7_Dipole_Debye	3.32336
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	3.491
PM7_COSMO_Area_square_ang	307.03
PM7_COSMO_Volue_cubic_ang	307.91
PM7_Electron_Affinity_ev	-3.491
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	13.017
PM7_Global_Hardness_ev	6.5085
PM7_Global_Softness_ev	0.1536452331566413
PM7_Chemical_Potential_ev	-3.0175
PM7_Electronigativity_ev	3.0175
PM7_Back_Donation_Energy_ev	-1.627125
PM7_Electrophilicity_ev	0.6994934508719367
OPENEYE_Name	dodecane-1,12-diamine
SMILES	C(CCCCCCN)CCCCCN
Canonical_SMILES	NCCCCCCCCCCCCN
InChI	1/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2
InChI_3D	1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2
AuxInfo	1/0/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)/rA:42nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;-5,0,0;6,0,0;-6,0,0;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;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-4,-.5,0;-4,.5,0;5,.5,0;5,-.5,0;-5,-.5,0;-5,.5,0;6,.5,0;6,-.5,0;-6.25,-.433,0;-6.25,.433,0;7.25,.433,0;7.25,-.433,0;
Duplicates	ChEBI49385_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49385_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49385_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49385_p0.sdf