CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3814_m1_p7 (1512)

Formula C₄H₁₄N₃

MW 104.17

InChIKey RPNUMPOLZDHAAY-VNXWSBNLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP -1.1322

PSA 68.65

MR 30.8162

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.55165

PM7_Total_Energy_ev -1231.94075

PM7_Electronic_Energy_ev -5803.9294

PM7_Dipole_Debye 3.79368

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.529

PM7_LUMO_Energy_ev -4.197

PM7_COSMO_Area_square_ang 166.51

PM7_COSMO_Volue_cubic_ang 153.01

PM7_Electron_Affinity_ev 4.197

PM7_Ionization_Energy_ev 13.529

PM7_Energy_Gap_ev 9.332

PM7_Global_Hardness_ev 4.666

PM7_Global_Softness_ev 0.2143163309044149

PM7_Chemical_Potential_ev -8.863

PM7_Electronigativity_ev 8.863

PM7_Back_Donation_Energy_ev -1.1665

PM7_Electrophilicity_ev 8.417570617231034

OPENEYE_Name bis(2-aminoethyl)ammonium

SMILES C(C[NH2+]CCN)N

Canonical_SMILES NCC[NH2+]CCN

InChI 1/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2/p+1/fC4H14N3/h7H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:21nCCCCNNN+HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;4,0,0;1,0,0;3,0,0;-1,0,0;5,0,0;2,0,0;0,-.5,0;0,.5,0;4,.5,0;4,-.5,0;1,.5,0;1,-.5,0;3,-.5,0;3,.5,0;-1.25,-.433,0;-1.25,.433,0;5.25,.433,0;5.25,-.433,0;2,.5,0;2,-.5,0;

Duplicates ChEBI3814_m1_p7;ChEBI30629_p7;ChEBI59602_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3814_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3814_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3814_m1_p7.sdf

Formula	C₄H₁₄N₃
MW	104.17
InChIKey	RPNUMPOLZDHAAY-VNXWSBNLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	-1.1322
PSA	68.65
MR	30.8162
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.55165
PM7_Total_Energy_ev	-1231.94075
PM7_Electronic_Energy_ev	-5803.9294
PM7_Dipole_Debye	3.79368
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.529
PM7_LUMO_Energy_ev	-4.197
PM7_COSMO_Area_square_ang	166.51
PM7_COSMO_Volue_cubic_ang	153.01
PM7_Electron_Affinity_ev	4.197
PM7_Ionization_Energy_ev	13.529
PM7_Energy_Gap_ev	9.332
PM7_Global_Hardness_ev	4.666
PM7_Global_Softness_ev	0.2143163309044149
PM7_Chemical_Potential_ev	-8.863
PM7_Electronigativity_ev	8.863
PM7_Back_Donation_Energy_ev	-1.1665
PM7_Electrophilicity_ev	8.417570617231034
OPENEYE_Name	bis(2-aminoethyl)ammonium
SMILES	C(C[NH2+]CCN)N
Canonical_SMILES	NCC[NH2+]CCN
InChI	1/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2/p+1/fC4H14N3/h7H/q+1
InChI_3D	1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:21nCCCCNNN+HHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;4,0,0;1,0,0;3,0,0;-1,0,0;5,0,0;2,0,0;0,-.5,0;0,.5,0;4,.5,0;4,-.5,0;1,.5,0;1,-.5,0;3,-.5,0;3,.5,0;-1.25,-.433,0;-1.25,.433,0;5.25,.433,0;5.25,-.433,0;2,.5,0;2,-.5,0;
Duplicates	ChEBI3814_m1_p7;ChEBI30629_p7;ChEBI59602_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3814_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3814_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3814_m1_p7.sdf