CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30631_p7 (8907)

Formula C₆H₂₁N₄

MW 149.26

InChIKey MBYLVOKEDDQJDY-REQQKKCUNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 31

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP -3.9859

PSA 86.16

MR 45.7473

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 631.89161

PM7_Total_Energy_ev -1737.27543

PM7_Electronic_Energy_ev -10361.71889

PM7_Dipole_Debye 1.95765

PM7_Point_Group C3

PM7_HOMO_Energy_ev -19.614

PM7_LUMO_Energy_ev -9.502

PM7_COSMO_Area_square_ang 222.31

PM7_COSMO_Volue_cubic_ang 218.96

PM7_Electron_Affinity_ev 9.502

PM7_Ionization_Energy_ev 19.614

PM7_Energy_Gap_ev 10.112

PM7_Global_Hardness_ev 5.056

PM7_Global_Softness_ev 0.19778481012658228

PM7_Chemical_Potential_ev -14.558

PM7_Electronigativity_ev 14.558

PM7_Back_Donation_Energy_ev -1.264

PM7_Electrophilicity_ev 20.95879786392405

OPENEYE_Name 2-[bis(2-azaniumylethyl)amino]ethylammonium

SMILES C(CN(CC[NH3+])CC[NH3+])[NH3+]

Canonical_SMILES [NH3+]CCN(CC[NH3+])CC[NH3+]

InChI 1/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2/p+3/fC6H21N4/h7-9H/q+3

InChI_3D 1S/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2/p+3

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(7,8,9)/F:m/E:m/rA:31nCCCCCCN+N+N+NHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s7;s8;s9;/rC:;3,1.7321,0;3,-1.7321,0;1,0,0;2.5,.866,0;2.5,-.866,0;-1,0,0;3.5,2.5981,0;3.5,-2.5981,0;2,0,0;0,-.5,0;0,.5,0;2.567,1.9821,0;3.433,1.4821,0;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;2.067,-1.116,0;2.933,-.616,0;-1,.5,0;-1.5,0,0;3.067,2.8481,0;3.933,2.3481,0;3.067,-2.8481,0;3.933,-2.3481,0;-1,-.5,0;3.75,3.0311,0;3.75,-3.0311,0;

Duplicates ChEBI30631_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30631_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30631_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30631_p7.sdf

Formula	C₆H₂₁N₄
MW	149.26
InChIKey	MBYLVOKEDDQJDY-REQQKKCUNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	31
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	-3.9859
PSA	86.16
MR	45.7473
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	631.89161
PM7_Total_Energy_ev	-1737.27543
PM7_Electronic_Energy_ev	-10361.71889
PM7_Dipole_Debye	1.95765
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-19.614
PM7_LUMO_Energy_ev	-9.502
PM7_COSMO_Area_square_ang	222.31
PM7_COSMO_Volue_cubic_ang	218.96
PM7_Electron_Affinity_ev	9.502
PM7_Ionization_Energy_ev	19.614
PM7_Energy_Gap_ev	10.112
PM7_Global_Hardness_ev	5.056
PM7_Global_Softness_ev	0.19778481012658228
PM7_Chemical_Potential_ev	-14.558
PM7_Electronigativity_ev	14.558
PM7_Back_Donation_Energy_ev	-1.264
PM7_Electrophilicity_ev	20.95879786392405
OPENEYE_Name	2-[bis(2-azaniumylethyl)amino]ethylammonium
SMILES	C(CN(CC[NH3+])CC[NH3+])[NH3+]
Canonical_SMILES	[NH3+]CCN(CC[NH3+])CC[NH3+]
InChI	1/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2/p+3/fC6H21N4/h7-9H/q+3
InChI_3D	1S/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2/p+3
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(7,8,9)/F:m/E:m/rA:31nCCCCCCN+N+N+NHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s7;s8;s9;/rC:;3,1.7321,0;3,-1.7321,0;1,0,0;2.5,.866,0;2.5,-.866,0;-1,0,0;3.5,2.5981,0;3.5,-2.5981,0;2,0,0;0,-.5,0;0,.5,0;2.567,1.9821,0;3.433,1.4821,0;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;2.067,-1.116,0;2.933,-.616,0;-1,.5,0;-1.5,0,0;3.067,2.8481,0;3.933,2.3481,0;3.067,-2.8481,0;3.933,-2.3481,0;-1,-.5,0;3.75,3.0311,0;3.75,-3.0311,0;
Duplicates	ChEBI30631_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30631_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30631_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30631_p7.sdf