CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04633_p7 (4947)

Formula C₁₁H₃₀N₃

MW 204.38

InChIKey ZFYULDAPZWEGGQ-LPKXJUEQNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 44

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP -2.1133

PSA 49.83

MR 67.1692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 573.15705

PM7_Total_Energy_ev -2288.68879

PM7_Electronic_Energy_ev -15157.1211

PM7_Dipole_Debye 8.63292

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -19.096

PM7_LUMO_Energy_ev -9.835

PM7_COSMO_Area_square_ang 314.58

PM7_COSMO_Volue_cubic_ang 315.54

PM7_Electron_Affinity_ev 9.835

PM7_Ionization_Energy_ev 19.096

PM7_Energy_Gap_ev 9.261

PM7_Global_Hardness_ev 4.6305

PM7_Global_Softness_ev 0.21595939963286903

PM7_Chemical_Potential_ev -14.4655

PM7_Electronigativity_ev 14.4655

PM7_Back_Donation_Energy_ev -1.157625

PM7_Electrophilicity_ev 22.59482671957672

OPENEYE_Name ethyl-[3-[3-(propylammonio)propylammonio]propyl]ammonium

SMILES CCC[NH2+]CCC[NH2+]CCC[NH2+]CC

Canonical_SMILES CC[NH2+]CCC[NH2+]CCC[NH2+]CCC

InChI 1/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3/p+3/fC11H30N3/h12-14H/q+3

InChI_3D 1S/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3/p+3

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,9,10,11,12,13,14/F:m/rA:44nCCCCCCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2;s3;s4;s5;s4;s5;s6s8;s7s9;s10s11;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s12;s13;s14;/rC:;12,1,0;0,1,0;8,1,0;4,1,0;11,1,0;1,1,0;9,1,0;3,1,0;7,1,0;5,1,0;10,1,0;2,1,0;6,1,0;.5,0,0;0,-.5,0;-.5,0,0;12,1.5,0;12,.5,0;12.5,1,0;0,1.5,0;-.5,1,0;8,.5,0;8,1.5,0;4,1.5,0;4,.5,0;11,.5,0;11,1.5,0;1,1.5,0;1,.5,0;9,1.5,0;9,.5,0;3,.5,0;3,1.5,0;7,.5,0;7,1.5,0;5,1.5,0;5,.5,0;10,.5,0;2,1.5,0;6,.5,0;10,1.5,0;2,.5,0;6,1.5,0;

Duplicates DB04633_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04633_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04633_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04633_p7.sdf

Formula	C₁₁H₃₀N₃
MW	204.38
InChIKey	ZFYULDAPZWEGGQ-LPKXJUEQNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	44
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	-2.1133
PSA	49.83
MR	67.1692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	573.15705
PM7_Total_Energy_ev	-2288.68879
PM7_Electronic_Energy_ev	-15157.1211
PM7_Dipole_Debye	8.63292
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-19.096
PM7_LUMO_Energy_ev	-9.835
PM7_COSMO_Area_square_ang	314.58
PM7_COSMO_Volue_cubic_ang	315.54
PM7_Electron_Affinity_ev	9.835
PM7_Ionization_Energy_ev	19.096
PM7_Energy_Gap_ev	9.261
PM7_Global_Hardness_ev	4.6305
PM7_Global_Softness_ev	0.21595939963286903
PM7_Chemical_Potential_ev	-14.4655
PM7_Electronigativity_ev	14.4655
PM7_Back_Donation_Energy_ev	-1.157625
PM7_Electrophilicity_ev	22.59482671957672
OPENEYE_Name	ethyl-[3-[3-(propylammonio)propylammonio]propyl]ammonium
SMILES	CCC[NH2+]CCC[NH2+]CCC[NH2+]CC
Canonical_SMILES	CC[NH2+]CCC[NH2+]CCC[NH2+]CCC
InChI	1/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3/p+3/fC11H30N3/h12-14H/q+3
InChI_3D	1S/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3/p+3
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,9,10,11,12,13,14/F:m/rA:44nCCCCCCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2;s3;s4;s5;s4;s5;s6s8;s7s9;s10s11;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s12;s13;s14;/rC:;12,1,0;0,1,0;8,1,0;4,1,0;11,1,0;1,1,0;9,1,0;3,1,0;7,1,0;5,1,0;10,1,0;2,1,0;6,1,0;.5,0,0;0,-.5,0;-.5,0,0;12,1.5,0;12,.5,0;12.5,1,0;0,1.5,0;-.5,1,0;8,.5,0;8,1.5,0;4,1.5,0;4,.5,0;11,.5,0;11,1.5,0;1,1.5,0;1,.5,0;9,1.5,0;9,.5,0;3,.5,0;3,1.5,0;7,.5,0;7,1.5,0;5,1.5,0;5,.5,0;10,.5,0;2,1.5,0;6,.5,0;10,1.5,0;2,.5,0;6,1.5,0;
Duplicates	DB04633_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04633_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04633_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04633_p7.sdf