CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30348_p7 (8878)

Formula C₇H₂₂N₄

MW 162.28

InChIKey UWMHHZFHBCYGCV-PXRPRQADNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 33

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP -2.1787

PSA 85.26

MR 49.2966

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 363.64913

PM7_Total_Energy_ev -1885.3667

PM7_Electronic_Energy_ev -10910.68693

PM7_Dipole_Debye 4.72874

PM7_Point_Group C2

PM7_HOMO_Energy_ev -15.404

PM7_LUMO_Energy_ev -7.211

PM7_COSMO_Area_square_ang 246.21

PM7_COSMO_Volue_cubic_ang 238.95

PM7_Electron_Affinity_ev 7.211

PM7_Ionization_Energy_ev 15.404

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -11.3075

PM7_Electronigativity_ev 11.3075

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 15.605950964237763

OPENEYE_Name 2-aminoethyl-[3-(2-aminoethylammonio)propyl]ammonium

SMILES C(C[NH2+]CCN)C[NH2+]CCN

Canonical_SMILES NCC[NH2+]CCC[NH2+]CCN

InChI 1/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2/p+2/fC7H22N4/h10-11H/q+2

InChI_3D 1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2/p+2

AuxInfo 1/1/N:1,4,5,2,3,6,7,8,9,10,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:33nCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s4;s5;s2s6;s3s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s10;s11;/rC:;1,0,0;-1,0,0;4,0,0;-4,0,0;3,0,0;-3,0,0;5,0,0;-5,0,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;4,.5,0;4,-.5,0;-4,-.5,0;-4,.5,0;3,-.5,0;3,.5,0;-3,.5,0;-3,-.5,0;5.25,.433,0;5.25,-.433,0;-5.25,-.433,0;-5.25,.433,0;2,.5,0;-2,-.5,0;2,-.5,0;-2,.5,0;

Duplicates ChEBI30348_p7;ChEBI30350_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30348_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30348_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30348_p7.sdf

Formula	C₇H₂₂N₄
MW	162.28
InChIKey	UWMHHZFHBCYGCV-PXRPRQADNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	33
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	-2.1787
PSA	85.26
MR	49.2966
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	363.64913
PM7_Total_Energy_ev	-1885.3667
PM7_Electronic_Energy_ev	-10910.68693
PM7_Dipole_Debye	4.72874
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-15.404
PM7_LUMO_Energy_ev	-7.211
PM7_COSMO_Area_square_ang	246.21
PM7_COSMO_Volue_cubic_ang	238.95
PM7_Electron_Affinity_ev	7.211
PM7_Ionization_Energy_ev	15.404
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-11.3075
PM7_Electronigativity_ev	11.3075
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	15.605950964237763
OPENEYE_Name	2-aminoethyl-[3-(2-aminoethylammonio)propyl]ammonium
SMILES	C(C[NH2+]CCN)C[NH2+]CCN
Canonical_SMILES	NCC[NH2+]CCC[NH2+]CCN
InChI	1/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2/p+2/fC7H22N4/h10-11H/q+2
InChI_3D	1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2/p+2
AuxInfo	1/1/N:1,4,5,2,3,6,7,8,9,10,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:33nCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s4;s5;s2s6;s3s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s10;s11;/rC:;1,0,0;-1,0,0;4,0,0;-4,0,0;3,0,0;-3,0,0;5,0,0;-5,0,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;4,.5,0;4,-.5,0;-4,-.5,0;-4,.5,0;3,-.5,0;3,.5,0;-3,.5,0;-3,-.5,0;5.25,.433,0;5.25,-.433,0;-5.25,-.433,0;-5.25,.433,0;2,.5,0;-2,-.5,0;2,-.5,0;-2,.5,0;
Duplicates	ChEBI30348_p7;ChEBI30350_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30348_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30348_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30348_p7.sdf