CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39476_p7 (12774)

Formula C₈H₂₅N₄

MW 177.31

InChIKey RXFCIXRFAJRBSG-KRCPBENONA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 37

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.11

logP -3.2057

PSA 83.92

MR 55.3613

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 585.51835

PM7_Total_Energy_ev -2038.81868

PM7_Electronic_Energy_ev -12396.23491

PM7_Dipole_Debye 8.54038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.497

PM7_LUMO_Energy_ev -9.087

PM7_COSMO_Area_square_ang 269.03

PM7_COSMO_Volue_cubic_ang 262.98

PM7_Electron_Affinity_ev 9.087

PM7_Ionization_Energy_ev 17.497

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -13.292

PM7_Electronigativity_ev 13.292

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 21.007998097502973

OPENEYE_Name 3-azaniumylpropyl-[2-(3-azaniumylpropylamino)ethyl]ammonium

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

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

InChI 1/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2/p+3/fC8H25N4/h9-11H/q+3

InChI_3D 1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2/p+3

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:2,1,4,3,6,5,8,7,10,9,12,11/rA:37nCCCCCCCCN+N+NN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;s7;s3;s4;s5s7;s6s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s9;s10;s12;/rC:;-4.5,4.3301,0;1,0,0;-5,5.1962,0;-1,0,0;-4,3.4641,0;-2.5,.866,0;-3,1.7321,0;1,-1,0;-5.5,6.0622,0;-2,0,0;-3.5,2.5981,0;0,-.5,0;0,.5,0;-4.933,4.0801,0;-4.067,4.5801,0;1.5,0,0;1,.5,0;-5.433,4.9462,0;-4.567,5.4462,0;-1,.5,0;-1,-.5,0;-4.433,3.2141,0;-3.567,3.7141,0;-2.933,.616,0;-2.067,1.116,0;-2.567,1.9821,0;-3.433,1.4821,0;1.5,-1,0;.5,-1,0;-5.933,5.8122,0;-5.067,6.3122,0;-2.25,-.433,0;-3.933,2.3481,0;1,-1.5,0;-5.75,6.4952,0;-3.067,2.8481,0;

Duplicates ChEBI39476_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39476_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39476_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39476_p7.sdf

Formula	C₈H₂₅N₄
MW	177.31
InChIKey	RXFCIXRFAJRBSG-KRCPBENONA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	37
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.11
logP	-3.2057
PSA	83.92
MR	55.3613
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	585.51835
PM7_Total_Energy_ev	-2038.81868
PM7_Electronic_Energy_ev	-12396.23491
PM7_Dipole_Debye	8.54038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.497
PM7_LUMO_Energy_ev	-9.087
PM7_COSMO_Area_square_ang	269.03
PM7_COSMO_Volue_cubic_ang	262.98
PM7_Electron_Affinity_ev	9.087
PM7_Ionization_Energy_ev	17.497
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-13.292
PM7_Electronigativity_ev	13.292
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	21.007998097502973
OPENEYE_Name	3-azaniumylpropyl-[2-(3-azaniumylpropylamino)ethyl]ammonium
SMILES	C(C[NH3+])CNCC[NH2+]CCC[NH3+]
Canonical_SMILES	[NH3+]CCCNCC[NH2+]CCC[NH3+]
InChI	1/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2/p+3/fC8H25N4/h9-11H/q+3
InChI_3D	1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2/p+3
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:2,1,4,3,6,5,8,7,10,9,12,11/rA:37nCCCCCCCCN+N+NN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;s7;s3;s4;s5s7;s6s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s9;s10;s12;/rC:;-4.5,4.3301,0;1,0,0;-5,5.1962,0;-1,0,0;-4,3.4641,0;-2.5,.866,0;-3,1.7321,0;1,-1,0;-5.5,6.0622,0;-2,0,0;-3.5,2.5981,0;0,-.5,0;0,.5,0;-4.933,4.0801,0;-4.067,4.5801,0;1.5,0,0;1,.5,0;-5.433,4.9462,0;-4.567,5.4462,0;-1,.5,0;-1,-.5,0;-4.433,3.2141,0;-3.567,3.7141,0;-2.933,.616,0;-2.067,1.116,0;-2.567,1.9821,0;-3.433,1.4821,0;1.5,-1,0;.5,-1,0;-5.933,5.8122,0;-5.067,6.3122,0;-2.25,-.433,0;-3.933,2.3481,0;1,-1.5,0;-5.75,6.4952,0;-3.067,2.8481,0;
Duplicates	ChEBI39476_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39476_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39476_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39476_p7.sdf