CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178009_p7 (94207)

Formula C₁₀H₂₈N₃O₄

MW 254.35

InChIKey CVHXLYVSUFLGEI-ZNDGLRNZNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -3.49

logP -5.7426

PSA 152.81

MR 66.8208

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 392.77569

PM7_Total_Energy_ev -3320.68971

PM7_Electronic_Energy_ev -22294.86908

PM7_Dipole_Debye 5.48831

PM7_Point_Group C2

PM7_HOMO_Energy_ev -19.552

PM7_LUMO_Energy_ev -9.129

PM7_COSMO_Area_square_ang 316.19

PM7_COSMO_Volue_cubic_ang 333.99

PM7_Electron_Affinity_ev 9.129

PM7_Ionization_Energy_ev 19.552

PM7_Energy_Gap_ev 10.423

PM7_Global_Hardness_ev 5.2115

PM7_Global_Softness_ev 0.19188333493236112

PM7_Chemical_Potential_ev -14.3405

PM7_Electronigativity_ev 14.3405

PM7_Back_Donation_Energy_ev -1.302875

PM7_Electrophilicity_ev 19.7303981819054

OPENEYE_Name bis[(2~{R},4~{S})-5-azaniumyl-2,4-dihydroxy-pentyl]ammonium

SMILES C(C(C[NH3+])O)C(C[NH2+]CC(CC(C[NH3+])O)O)O

Canonical_SMILES [NH3+]C[C@H](C[C@H](C[NH2+]C[C@@H](C[C@@H](C[NH3+])O)O)O)O

InChI 1/C10H25N3O4/c11-3-7(14)1-9(16)5-13-6-10(17)2-8(15)4-12/h7-10,13-17H,1-6,11-12H2/p+3/fC10H28N3O4/h11-13H/q+3

InChI_3D 1S/C10H25N3O4/c11-3-7(14)1-9(16)5-13-6-10(17)2-8(15)4-12/h7-10,13-17H,1-6,11-12H2/p+3/t7-,8-,9+,10+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:45cCCCCCCCCCCN+N+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s1s5;s2s6;s3;s4;s5s6;s7;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s11;s12;s13;/rC:;-6,0,0;2,0,0;-7,1,0;-2,0,0;-4,0,0;1,0,0;-7,0,0;-1,0,0;-5,0,0;3,0,0;-7,2,0;-3,0,0;1,1,0;-8,0,0;-1,-1,0;-5,1,0;0,-.5,0;0,.5,0;-6,.5,0;-6,-.5,0;2,.5,0;2,-.5,0;-7.5,1,0;-6.5,1,0;-2,-.5,0;-2,.5,0;-4,.5,0;-4,-.5,0;1,-.5,0;-7,-.5,0;-1,.5,0;-5,-.5,0;3,.5,0;3.5,0,0;-7.5,2,0;-6.5,2,0;-3,-.5,0;.567,1.25,0;-8.25,-.433,0;-.567,-1.25,0;-5.433,1.25,0;3,-.5,0;-7,2.5,0;-3,.5,0;

Duplicates ChEBI178009_p7;ChEBI178110_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178009_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178009_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178009_p7.sdf

Formula	C₁₀H₂₈N₃O₄
MW	254.35
InChIKey	CVHXLYVSUFLGEI-ZNDGLRNZNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-3.49
logP	-5.7426
PSA	152.81
MR	66.8208
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	392.77569
PM7_Total_Energy_ev	-3320.68971
PM7_Electronic_Energy_ev	-22294.86908
PM7_Dipole_Debye	5.48831
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-19.552
PM7_LUMO_Energy_ev	-9.129
PM7_COSMO_Area_square_ang	316.19
PM7_COSMO_Volue_cubic_ang	333.99
PM7_Electron_Affinity_ev	9.129
PM7_Ionization_Energy_ev	19.552
PM7_Energy_Gap_ev	10.423
PM7_Global_Hardness_ev	5.2115
PM7_Global_Softness_ev	0.19188333493236112
PM7_Chemical_Potential_ev	-14.3405
PM7_Electronigativity_ev	14.3405
PM7_Back_Donation_Energy_ev	-1.302875
PM7_Electrophilicity_ev	19.7303981819054
OPENEYE_Name	bis[(2~{R},4~{S})-5-azaniumyl-2,4-dihydroxy-pentyl]ammonium
SMILES	C(C(C[NH3+])O)C(C[NH2+]CC(CC(C[NH3+])O)O)O
Canonical_SMILES	[NH3+]C[C@H](C[C@H](C[NH2+]C[C@@H](C[C@@H](C[NH3+])O)O)O)O
InChI	1/C10H25N3O4/c11-3-7(14)1-9(16)5-13-6-10(17)2-8(15)4-12/h7-10,13-17H,1-6,11-12H2/p+3/fC10H28N3O4/h11-13H/q+3
InChI_3D	1S/C10H25N3O4/c11-3-7(14)1-9(16)5-13-6-10(17)2-8(15)4-12/h7-10,13-17H,1-6,11-12H2/p+3/t7-,8-,9+,10+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:45cCCCCCCCCCCN+N+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s1s5;s2s6;s3;s4;s5s6;s7;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s11;s12;s13;/rC:;-6,0,0;2,0,0;-7,1,0;-2,0,0;-4,0,0;1,0,0;-7,0,0;-1,0,0;-5,0,0;3,0,0;-7,2,0;-3,0,0;1,1,0;-8,0,0;-1,-1,0;-5,1,0;0,-.5,0;0,.5,0;-6,.5,0;-6,-.5,0;2,.5,0;2,-.5,0;-7.5,1,0;-6.5,1,0;-2,-.5,0;-2,.5,0;-4,.5,0;-4,-.5,0;1,-.5,0;-7,-.5,0;-1,.5,0;-5,-.5,0;3,.5,0;3.5,0,0;-7.5,2,0;-6.5,2,0;-3,-.5,0;.567,1.25,0;-8.25,-.433,0;-.567,-1.25,0;-5.433,1.25,0;3,-.5,0;-7,2.5,0;-3,.5,0;
Duplicates	ChEBI178009_p7;ChEBI178110_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178009_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178009_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178009_p7.sdf