CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45718_p7 (13554)

Formula C₉H₂₈N₄

MW 192.35

InChIKey ZAXCZCOUDLENMH-LTEWTQFFNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 41

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP -4.2327

PSA 88.5

MR 61.426

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 884.16058

PM7_Total_Energy_ev -2188.93752

PM7_Electronic_Energy_ev -13948.31892

PM7_Dipole_Debye 5.03175

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -24.144

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 293.74

PM7_COSMO_Volue_cubic_ang 289.44

PM7_Electron_Affinity_ev -2.745

PM7_Ionization_Energy_ev -12.33

PM7_Energy_Gap_ev 12.33

PM7_Global_Hardness_ev 6.165

PM7_Global_Softness_ev 0.16220600162206

PM7_Chemical_Potential_ev -3.208

PM7_Electronigativity_ev 3.208

PM7_Back_Donation_Energy_ev -1.54125

PM7_Electrophilicity_ev 0.834652392538524

OPENEYE_Name 3-azaniumylpropyl-[3-(3-azaniumylpropylammonio)propyl]ammonium

SMILES C(C[NH3+])C[NH2+]CCC[NH2+]CCC[NH3+]

Canonical_SMILES [NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]

InChI 1/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+4/fC9H28N4/h10-13H/q+4

InChI_3D 1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+4

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:41nCCCCCCCCCN+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3;s3;s4;s5;s6s8;s7s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s10;s11;s12;s13;/rC:;-8,0,0;-4,0,0;1,0,0;-9,0,0;-1,0,0;-7,0,0;-3,0,0;-5,0,0;1,-1,0;-9,1,0;-2,0,0;-6,0,0;0,-.5,0;0,.5,0;-8,.5,0;-8,-.5,0;-4,-.5,0;-4,.5,0;1.5,0,0;1,.5,0;-9,-.5,0;-9.5,0,0;-1,-.5,0;-1,.5,0;-7,.5,0;-7,-.5,0;-3,.5,0;-3,-.5,0;-5,-.5,0;-5,.5,0;1.5,-1,0;.5,-1,0;-9.5,1,0;-8.5,1,0;-2,-.5,0;-6,.5,0;1,-1.5,0;-9,1.5,0;-2,.5,0;-6,-.5,0;

Duplicates ChEBI45718_p7;ChEBI58704

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45718_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45718_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45718_p7.sdf

Formula	C₉H₂₈N₄
MW	192.35
InChIKey	ZAXCZCOUDLENMH-LTEWTQFFNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	41
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	-4.2327
PSA	88.5
MR	61.426
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	884.16058
PM7_Total_Energy_ev	-2188.93752
PM7_Electronic_Energy_ev	-13948.31892
PM7_Dipole_Debye	5.03175
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-24.144
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	293.74
PM7_COSMO_Volue_cubic_ang	289.44
PM7_Electron_Affinity_ev	-2.745
PM7_Ionization_Energy_ev	-12.33
PM7_Energy_Gap_ev	12.33
PM7_Global_Hardness_ev	6.165
PM7_Global_Softness_ev	0.16220600162206
PM7_Chemical_Potential_ev	-3.208
PM7_Electronigativity_ev	3.208
PM7_Back_Donation_Energy_ev	-1.54125
PM7_Electrophilicity_ev	0.834652392538524
OPENEYE_Name	3-azaniumylpropyl-[3-(3-azaniumylpropylammonio)propyl]ammonium
SMILES	C(C[NH3+])C[NH2+]CCC[NH2+]CCC[NH3+]
Canonical_SMILES	[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]
InChI	1/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+4/fC9H28N4/h10-13H/q+4
InChI_3D	1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+4
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:41nCCCCCCCCCN+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3;s3;s4;s5;s6s8;s7s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s10;s11;s12;s13;/rC:;-8,0,0;-4,0,0;1,0,0;-9,0,0;-1,0,0;-7,0,0;-3,0,0;-5,0,0;1,-1,0;-9,1,0;-2,0,0;-6,0,0;0,-.5,0;0,.5,0;-8,.5,0;-8,-.5,0;-4,-.5,0;-4,.5,0;1.5,0,0;1,.5,0;-9,-.5,0;-9.5,0,0;-1,-.5,0;-1,.5,0;-7,.5,0;-7,-.5,0;-3,.5,0;-3,-.5,0;-5,-.5,0;-5,.5,0;1.5,-1,0;.5,-1,0;-9.5,1,0;-8.5,1,0;-2,-.5,0;-6,.5,0;1,-1.5,0;-9,1.5,0;-2,.5,0;-6,-.5,0;
Duplicates	ChEBI45718_p7;ChEBI58704
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45718_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45718_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45718_p7.sdf