CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182290_p0 (97480)

Formula C₆H₁₆N₂

MW 116.21

InChIKey CJKRXEBLWJVYJD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.9872

PSA 24.06

MR 36.5594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.81819

PM7_Total_Energy_ev -1325.38247

PM7_Electronic_Energy_ev -6688.98436

PM7_Dipole_Debye 0.00355

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev 2.832

PM7_COSMO_Area_square_ang 187.82

PM7_COSMO_Volue_cubic_ang 175.77

PM7_Electron_Affinity_ev -2.832

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 11.822

PM7_Global_Hardness_ev 5.911

PM7_Global_Softness_ev 0.16917611233293858

PM7_Chemical_Potential_ev -3.079

PM7_Electronigativity_ev 3.079

PM7_Back_Donation_Energy_ev -1.47775

PM7_Electrophilicity_ev 0.8019151581796651

OPENEYE_Name ~{N},~{N}'-diethylethane-1,2-diamine

SMILES CCNCCNCC

Canonical_SMILES CCNCCNCC

InChI 1/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3

InChI_3D 1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:24nCCCCCCNNHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;-2.5981,5.5,0;0,1,0;-2.5981,4.5,0;-.866,2.5,0;-1.7321,3,0;0,2,0;-2.5981,3.5,0;.5,0,0;0,-.5,0;-.5,0,0;-3.0981,5.5,0;-2.0981,5.5,0;-2.5981,6,0;-.5,1,0;.5,1,0;-2.0981,4.5,0;-3.0981,4.5,0;-.616,2.933,0;-1.116,2.067,0;-1.9821,2.567,0;-1.4821,3.433,0;.433,2.25,0;-3.0311,3.25,0;

Duplicates ChEBI182290_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182290_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182290_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182290_p0.sdf

Formula	C₆H₁₆N₂
MW	116.21
InChIKey	CJKRXEBLWJVYJD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.9872
PSA	24.06
MR	36.5594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.81819
PM7_Total_Energy_ev	-1325.38247
PM7_Electronic_Energy_ev	-6688.98436
PM7_Dipole_Debye	0.00355
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	2.832
PM7_COSMO_Area_square_ang	187.82
PM7_COSMO_Volue_cubic_ang	175.77
PM7_Electron_Affinity_ev	-2.832
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	11.822
PM7_Global_Hardness_ev	5.911
PM7_Global_Softness_ev	0.16917611233293858
PM7_Chemical_Potential_ev	-3.079
PM7_Electronigativity_ev	3.079
PM7_Back_Donation_Energy_ev	-1.47775
PM7_Electrophilicity_ev	0.8019151581796651
OPENEYE_Name	~{N},~{N}'-diethylethane-1,2-diamine
SMILES	CCNCCNCC
Canonical_SMILES	CCNCCNCC
InChI	1/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3
InChI_3D	1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:24nCCCCCCNNHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;-2.5981,5.5,0;0,1,0;-2.5981,4.5,0;-.866,2.5,0;-1.7321,3,0;0,2,0;-2.5981,3.5,0;.5,0,0;0,-.5,0;-.5,0,0;-3.0981,5.5,0;-2.0981,5.5,0;-2.5981,6,0;-.5,1,0;.5,1,0;-2.0981,4.5,0;-3.0981,4.5,0;-.616,2.933,0;-1.116,2.067,0;-1.9821,2.567,0;-1.4821,3.433,0;.433,2.25,0;-3.0311,3.25,0;
Duplicates	ChEBI182290_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182290_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182290_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182290_p0.sdf