CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3814_m1_p0 (1511)

Formula C₄H₁₃N₃

MW 103.17

InChIKey RPNUMPOLZDHAAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP 0.2849

PSA 64.07

MR 29.5585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.88169

PM7_Total_Energy_ev -1225.15061

PM7_Electronic_Energy_ev -5593.65237

PM7_Dipole_Debye 1.90877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev 2.592

PM7_COSMO_Area_square_ang 162.77

PM7_COSMO_Volue_cubic_ang 149.33

PM7_Electron_Affinity_ev -2.592

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 11.927

PM7_Global_Hardness_ev 5.9635

PM7_Global_Softness_ev 0.16768676113020878

PM7_Chemical_Potential_ev -3.3715

PM7_Electronigativity_ev 3.3715

PM7_Back_Donation_Energy_ev -1.490875

PM7_Electrophilicity_ev 0.9530487339649535

OPENEYE_Name ~{N}'-(2-aminoethyl)ethane-1,2-diamine

SMILES C(CNCCN)N

Canonical_SMILES NCCNCCN

InChI 1/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2

InChI_3D 1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:20nCCCCNNNHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;3,1.7321,0;1,0,0;2.5,.866,0;-1,0,0;3.5,2.5981,0;2,0,0;0,-.5,0;0,.5,0;2.567,1.9821,0;3.433,1.4821,0;1,.5,0;1,-.5,0;2.933,.616,0;2.067,1.116,0;-1.25,-.433,0;-1.25,.433,0;3.25,3.0311,0;4,2.5981,0;2.25,-.433,0;

Duplicates ChEBI3814_m1_p0;ChEBI30629_p0;ChEBI59602_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3814_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3814_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3814_m1_p0.sdf

Formula	C₄H₁₃N₃
MW	103.17
InChIKey	RPNUMPOLZDHAAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	0.2849
PSA	64.07
MR	29.5585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.88169
PM7_Total_Energy_ev	-1225.15061
PM7_Electronic_Energy_ev	-5593.65237
PM7_Dipole_Debye	1.90877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	2.592
PM7_COSMO_Area_square_ang	162.77
PM7_COSMO_Volue_cubic_ang	149.33
PM7_Electron_Affinity_ev	-2.592
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	11.927
PM7_Global_Hardness_ev	5.9635
PM7_Global_Softness_ev	0.16768676113020878
PM7_Chemical_Potential_ev	-3.3715
PM7_Electronigativity_ev	3.3715
PM7_Back_Donation_Energy_ev	-1.490875
PM7_Electrophilicity_ev	0.9530487339649535
OPENEYE_Name	~{N}'-(2-aminoethyl)ethane-1,2-diamine
SMILES	C(CNCCN)N
Canonical_SMILES	NCCNCCN
InChI	1/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
InChI_3D	1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:20nCCCCNNNHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;3,1.7321,0;1,0,0;2.5,.866,0;-1,0,0;3.5,2.5981,0;2,0,0;0,-.5,0;0,.5,0;2.567,1.9821,0;3.433,1.4821,0;1,.5,0;1,-.5,0;2.933,.616,0;2.067,1.116,0;-1.25,-.433,0;-1.25,.433,0;3.25,3.0311,0;4,2.5981,0;2.25,-.433,0;
Duplicates	ChEBI3814_m1_p0;ChEBI30629_p0;ChEBI59602_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3814_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3814_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3814_m1_p0.sdf