CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49798_p7 (14270)

Formula C₈H₂₆N₅

MW 192.33

InChIKey FAGUFWYHJQFNRV-YYRLWFFUNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 39

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 5

HB_Donor 5

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.48

logP -4.0054

PSA 95.95

MR 58.163

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 590.48171

PM7_Total_Energy_ev -2238.49684

PM7_Electronic_Energy_ev -13779.35506

PM7_Dipole_Debye 5.83495

PM7_Point_Group C2

PM7_HOMO_Energy_ev -17.818

PM7_LUMO_Energy_ev -8.543

PM7_COSMO_Area_square_ang 286.41

PM7_COSMO_Volue_cubic_ang 279.2

PM7_Electron_Affinity_ev 8.543

PM7_Ionization_Energy_ev 17.818

PM7_Energy_Gap_ev 9.275

PM7_Global_Hardness_ev 4.6375

PM7_Global_Softness_ev 0.215633423180593

PM7_Chemical_Potential_ev -13.1805

PM7_Electronigativity_ev 13.1805

PM7_Back_Donation_Energy_ev -1.159375

PM7_Electrophilicity_ev 18.73052078167116

OPENEYE_Name bis[2-(2-azaniumylethylamino)ethyl]ammonium

SMILES C(CNCC[NH2+]CCNCC[NH3+])[NH3+]

Canonical_SMILES [NH3+]CCNCC[NH2+]CCNCC[NH3+]

InChI 1/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2/p+3/fC8H26N5/h9-10,13H/q+3

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

AuxInfo 1/1/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)/F:m/E:m/rA:39nCCCCCCCCN+N+NNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s9;s10;s13;/rC:;-7,-5.1962,0;-1,0,0;-6,-5.1962,0;-2.5,-.866,0;-4.5,-4.3301,0;-3,-1.7321,0;-4,-3.4641,0;1,0,0;-8,-5.1962,0;-2,0,0;-5,-5.1962,0;-3.5,-2.5981,0;0,-.5,0;0,.5,0;-7,-5.6962,0;-7,-4.6962,0;-1,-.5,0;-1,.5,0;-6,-4.6962,0;-6,-5.6962,0;-2.933,-.616,0;-2.067,-1.116,0;-4.067,-4.5801,0;-4.933,-4.0801,0;-2.567,-1.9821,0;-3.433,-1.4821,0;-4.433,-3.2141,0;-3.567,-3.7141,0;1,.5,0;1.5,0,0;-8,-5.6962,0;-8,-4.6962,0;-2.25,.433,0;-4.75,-5.6292,0;-3.067,-2.8481,0;1,-.5,0;-8.5,-5.1962,0;-3.933,-2.3481,0;

Duplicates ChEBI49798_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49798_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49798_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49798_p7.sdf

Formula	C₈H₂₆N₅
MW	192.33
InChIKey	FAGUFWYHJQFNRV-YYRLWFFUNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	39
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	5
HB_Donor	5
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.48
logP	-4.0054
PSA	95.95
MR	58.163
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	590.48171
PM7_Total_Energy_ev	-2238.49684
PM7_Electronic_Energy_ev	-13779.35506
PM7_Dipole_Debye	5.83495
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-17.818
PM7_LUMO_Energy_ev	-8.543
PM7_COSMO_Area_square_ang	286.41
PM7_COSMO_Volue_cubic_ang	279.2
PM7_Electron_Affinity_ev	8.543
PM7_Ionization_Energy_ev	17.818
PM7_Energy_Gap_ev	9.275
PM7_Global_Hardness_ev	4.6375
PM7_Global_Softness_ev	0.215633423180593
PM7_Chemical_Potential_ev	-13.1805
PM7_Electronigativity_ev	13.1805
PM7_Back_Donation_Energy_ev	-1.159375
PM7_Electrophilicity_ev	18.73052078167116
OPENEYE_Name	bis[2-(2-azaniumylethylamino)ethyl]ammonium
SMILES	C(CNCC[NH2+]CCNCC[NH3+])[NH3+]
Canonical_SMILES	[NH3+]CCNCC[NH2+]CCNCC[NH3+]
InChI	1/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2/p+3/fC8H26N5/h9-10,13H/q+3
InChI_3D	1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2/p+3
AuxInfo	1/1/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)/F:m/E:m/rA:39nCCCCCCCCN+N+NNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s9;s10;s13;/rC:;-7,-5.1962,0;-1,0,0;-6,-5.1962,0;-2.5,-.866,0;-4.5,-4.3301,0;-3,-1.7321,0;-4,-3.4641,0;1,0,0;-8,-5.1962,0;-2,0,0;-5,-5.1962,0;-3.5,-2.5981,0;0,-.5,0;0,.5,0;-7,-5.6962,0;-7,-4.6962,0;-1,-.5,0;-1,.5,0;-6,-4.6962,0;-6,-5.6962,0;-2.933,-.616,0;-2.067,-1.116,0;-4.067,-4.5801,0;-4.933,-4.0801,0;-2.567,-1.9821,0;-3.433,-1.4821,0;-4.433,-3.2141,0;-3.567,-3.7141,0;1,.5,0;1.5,0,0;-8,-5.6962,0;-8,-4.6962,0;-2.25,.433,0;-4.75,-5.6292,0;-3.067,-2.8481,0;1,-.5,0;-8.5,-5.1962,0;-3.933,-2.3481,0;
Duplicates	ChEBI49798_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49798_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49798_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049750-0000049999/ChEBI49798_p7.sdf