CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191840_p7 (105584)

Formula C₁₅H₄₂N₅

MW 292.53

InChIKey ITSJFETYKWFREV-URCNOIHTNA-S

Entry_Date 2023-11-01

Net_Charge 5

Number_Atoms 62

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 17

Unbranched_Chain 20

Chiral_Centers 0

ONatoms 5

HB_Donor 5

HB_Acceptor 0

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP -4.1089

PSA 105.11

MR 94.3274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1089.03416

PM7_Total_Energy_ev -3291.73658

PM7_Electronic_Energy_ev -24424.89002

PM7_Dipole_Debye 3.23471

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -23.085

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 434.19

PM7_COSMO_Volue_cubic_ang 442.67

PM7_Electron_Affinity_ev -2.849

PM7_Ionization_Energy_ev -11.042

PM7_Energy_Gap_ev 11.042

PM7_Global_Hardness_ev 5.521

PM7_Global_Softness_ev 0.18112660749864154

PM7_Chemical_Potential_ev -3.092

PM7_Electronigativity_ev 3.092

PM7_Back_Donation_Energy_ev -1.38025

PM7_Electrophilicity_ev 0.8658272052164463

OPENEYE_Name 4-azaniumylbutyl-[3-[4-(4-azaniumylbutylammonio)butylammonio]propyl]ammonium

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

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

InChI 1/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2/p+5/fC15H42N5/h16-20H/q+5

InChI_3D 1S/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2/p+5

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,15,16,17,18,19,20/F:m/rA:62nCCCCCCCCCCCCCCCN+N+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1;s2;s3;s5;s4;s6;s7;s7;s8;s9;s10s11;s12s14;s13s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s16;s17;s18;s19;s20;/rC:;5,-10,0;1,0,0;5,-9,0;5,0,0;5,-1,0;5,-5,0;-1,0,0;5,-11,0;2,0,0;4,0,0;5,-8,0;5,-2,0;5,-6,0;5,-4,0;-2,0,0;5,-12,0;3,0,0;5,-7,0;5,-3,0;0,-.5,0;0,.5,0;5.5,-10,0;4.5,-10,0;1,.5,0;1,-.5,0;4.5,-9,0;5.5,-9,0;5,.5,0;5.5,0,0;5.5,-1,0;4.5,-1,0;4.5,-5,0;5.5,-5,0;-1,-.5,0;-1,.5,0;5.5,-11,0;4.5,-11,0;2,.5,0;2,-.5,0;4,-.5,0;4,.5,0;4.5,-8,0;5.5,-8,0;5.5,-2,0;4.5,-2,0;5.5,-6,0;4.5,-6,0;4.5,-4,0;5.5,-4,0;-2,.5,0;-2,-.5,0;5.5,-12,0;4.5,-12,0;3,.5,0;4.5,-7,0;5.5,-3,0;-2.5,0,0;5,-12.5,0;3,-.5,0;5.5,-7,0;4.5,-3,0;

Duplicates ChEBI191840_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191840_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191840_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191840_p7.sdf

Formula	C₁₅H₄₂N₅
MW	292.53
InChIKey	ITSJFETYKWFREV-URCNOIHTNA-S
Entry_Date	2023-11-01
Net_Charge	5
Number_Atoms	62
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	17
Unbranched_Chain	20
Chiral_Centers	0
ONatoms	5
HB_Donor	5
HB_Acceptor	0
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	-4.1089
PSA	105.11
MR	94.3274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1089.03416
PM7_Total_Energy_ev	-3291.73658
PM7_Electronic_Energy_ev	-24424.89002
PM7_Dipole_Debye	3.23471
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-23.085
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	434.19
PM7_COSMO_Volue_cubic_ang	442.67
PM7_Electron_Affinity_ev	-2.849
PM7_Ionization_Energy_ev	-11.042
PM7_Energy_Gap_ev	11.042
PM7_Global_Hardness_ev	5.521
PM7_Global_Softness_ev	0.18112660749864154
PM7_Chemical_Potential_ev	-3.092
PM7_Electronigativity_ev	3.092
PM7_Back_Donation_Energy_ev	-1.38025
PM7_Electrophilicity_ev	0.8658272052164463
OPENEYE_Name	4-azaniumylbutyl-[3-[4-(4-azaniumylbutylammonio)butylammonio]propyl]ammonium
SMILES	C(CC[NH2+]CCCC[NH2+]CCC[NH2+]CCCC[NH3+])C[NH3+]
Canonical_SMILES	[NH3+]CCCC[NH2+]CCC[NH2+]CCCC[NH2+]CCCC[NH3+]
InChI	1/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2/p+5/fC15H42N5/h16-20H/q+5
InChI_3D	1S/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2/p+5
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,15,16,17,18,19,20/F:m/rA:62nCCCCCCCCCCCCCCCN+N+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1;s2;s3;s5;s4;s6;s7;s7;s8;s9;s10s11;s12s14;s13s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s16;s17;s18;s19;s20;/rC:;5,-10,0;1,0,0;5,-9,0;5,0,0;5,-1,0;5,-5,0;-1,0,0;5,-11,0;2,0,0;4,0,0;5,-8,0;5,-2,0;5,-6,0;5,-4,0;-2,0,0;5,-12,0;3,0,0;5,-7,0;5,-3,0;0,-.5,0;0,.5,0;5.5,-10,0;4.5,-10,0;1,.5,0;1,-.5,0;4.5,-9,0;5.5,-9,0;5,.5,0;5.5,0,0;5.5,-1,0;4.5,-1,0;4.5,-5,0;5.5,-5,0;-1,-.5,0;-1,.5,0;5.5,-11,0;4.5,-11,0;2,.5,0;2,-.5,0;4,-.5,0;4,.5,0;4.5,-8,0;5.5,-8,0;5.5,-2,0;4.5,-2,0;5.5,-6,0;4.5,-6,0;4.5,-4,0;5.5,-4,0;-2,.5,0;-2,-.5,0;5.5,-12,0;4.5,-12,0;3,.5,0;4.5,-7,0;5.5,-3,0;-2.5,0,0;5,-12.5,0;3,-.5,0;5.5,-7,0;4.5,-3,0;
Duplicates	ChEBI191840_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191840_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191840_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191840_p7.sdf