CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49798_p0 (14269)

Formula C₈H₂₃N₅

MW 189.3

InChIKey FAGUFWYHJQFNRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 5

HB_Donor 5

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP 0.2459

PSA 88.13

MR 54.3899

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.22048

PM7_Total_Energy_ev -2223.46746

PM7_Electronic_Energy_ev -13079.95692

PM7_Dipole_Debye 1.93344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev 2.365

PM7_COSMO_Area_square_ang 275.91

PM7_COSMO_Volue_cubic_ang 269.26

PM7_Electron_Affinity_ev -2.365

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 11.551

PM7_Global_Hardness_ev 5.7755

PM7_Global_Softness_ev 0.1731451822353043

PM7_Chemical_Potential_ev -3.4105

PM7_Electronigativity_ev 3.4105

PM7_Back_Donation_Energy_ev -1.443875

PM7_Electrophilicity_ev 1.00696998095403

OPENEYE_Name ~{N}'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine

SMILES C(CNCCNCCNCCN)N

Canonical_SMILES NCCNCCNCCNCCN

InChI 1/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2

InChI_3D 1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36nCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s5;s4s6;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:;3,6.9282,0;1,0,0;2.5,6.0622,0;2.5,.866,0;2.5,4.3301,0;3,1.7321,0;3,3.4641,0;-1,0,0;3.5,7.7942,0;2,0,0;2,5.1962,0;3.5,2.5981,0;0,-.5,0;0,.5,0;2.567,7.1782,0;3.433,6.6782,0;1,.5,0;1,-.5,0;2.933,5.8122,0;2.067,6.3122,0;2.933,.616,0;2.067,1.116,0;2.067,4.0801,0;2.933,4.5801,0;2.567,1.9821,0;3.433,1.4821,0;3.433,3.7141,0;2.567,3.2141,0;-1.25,-.433,0;-1.25,.433,0;3.25,8.2272,0;4,7.7942,0;2.25,-.433,0;1.5,5.1962,0;4,2.5981,0;

Duplicates ChEBI49798_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49798_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49798_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49798_p0.sdf

Formula	C₈H₂₃N₅
MW	189.3
InChIKey	FAGUFWYHJQFNRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	5
HB_Donor	5
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	0.2459
PSA	88.13
MR	54.3899
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.22048
PM7_Total_Energy_ev	-2223.46746
PM7_Electronic_Energy_ev	-13079.95692
PM7_Dipole_Debye	1.93344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	2.365
PM7_COSMO_Area_square_ang	275.91
PM7_COSMO_Volue_cubic_ang	269.26
PM7_Electron_Affinity_ev	-2.365
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	11.551
PM7_Global_Hardness_ev	5.7755
PM7_Global_Softness_ev	0.1731451822353043
PM7_Chemical_Potential_ev	-3.4105
PM7_Electronigativity_ev	3.4105
PM7_Back_Donation_Energy_ev	-1.443875
PM7_Electrophilicity_ev	1.00696998095403
OPENEYE_Name	~{N}'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
SMILES	C(CNCCNCCNCCN)N
Canonical_SMILES	NCCNCCNCCNCCN
InChI	1/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2
InChI_3D	1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36nCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s5;s4s6;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:;3,6.9282,0;1,0,0;2.5,6.0622,0;2.5,.866,0;2.5,4.3301,0;3,1.7321,0;3,3.4641,0;-1,0,0;3.5,7.7942,0;2,0,0;2,5.1962,0;3.5,2.5981,0;0,-.5,0;0,.5,0;2.567,7.1782,0;3.433,6.6782,0;1,.5,0;1,-.5,0;2.933,5.8122,0;2.067,6.3122,0;2.933,.616,0;2.067,1.116,0;2.067,4.0801,0;2.933,4.5801,0;2.567,1.9821,0;3.433,1.4821,0;3.433,3.7141,0;2.567,3.2141,0;-1.25,-.433,0;-1.25,.433,0;3.25,8.2272,0;4,7.7942,0;2.25,-.433,0;1.5,5.1962,0;4,2.5981,0;
Duplicates	ChEBI49798_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49798_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49798_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49798_p0.sdf