CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04633_p0 (4946)

Formula C₁₁H₂₇N₃

MW 201.35

InChIKey ZFYULDAPZWEGGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.138

PSA 36.09

MR 63.3961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.55243

PM7_Total_Energy_ev -2274.28495

PM7_Electronic_Energy_ev -15437.94269

PM7_Dipole_Debye 1.97358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev 3.381

PM7_COSMO_Area_square_ang 300.24

PM7_COSMO_Volue_cubic_ang 300.18

PM7_Electron_Affinity_ev -3.381

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 11.997

PM7_Global_Hardness_ev 5.9985

PM7_Global_Softness_ev 0.16670834375260482

PM7_Chemical_Potential_ev -2.6175

PM7_Electronigativity_ev 2.6175

PM7_Back_Donation_Energy_ev -1.499625

PM7_Electrophilicity_ev 0.5710849587396849

OPENEYE_Name ~{N}-ethyl-~{N}'-[3-(propylamino)propyl]propane-1,3-diamine

SMILES CCCNCCCNCCCNCC

Canonical_SMILES CCNCCCNCCCNCCC

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

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

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,10,11,12,13,14/rA:41nCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-1.732,10,0;0,1,0;-3.4641,7,0;-1.7321,4,0;-2.5981,9.5,0;0,2,0;-3.4641,8,0;-.866,3.5,0;-3.4641,6,0;-2.5981,4.5,0;-3.4641,9,0;0,3,0;-3.4641,5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.982,10.433,0;-1.482,9.567,0;-1.299,10.25,0;-.5,1,0;.5,1,0;-2.9641,7,0;-3.9641,7,0;-1.9821,3.567,0;-1.4821,4.433,0;-2.3481,9.067,0;-2.8481,9.933,0;-.5,2,0;.5,2,0;-3.9641,8,0;-2.9641,8,0;-.616,3.933,0;-1.116,3.067,0;-2.9641,6,0;-3.9641,6,0;-2.8481,4.067,0;-2.3481,4.933,0;-3.8971,9.25,0;.433,3.25,0;-3.8971,4.75,0;

Duplicates DB04633_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04633_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04633_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04633_p0.sdf

Formula	C₁₁H₂₇N₃
MW	201.35
InChIKey	ZFYULDAPZWEGGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.138
PSA	36.09
MR	63.3961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.55243
PM7_Total_Energy_ev	-2274.28495
PM7_Electronic_Energy_ev	-15437.94269
PM7_Dipole_Debye	1.97358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	3.381
PM7_COSMO_Area_square_ang	300.24
PM7_COSMO_Volue_cubic_ang	300.18
PM7_Electron_Affinity_ev	-3.381
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	11.997
PM7_Global_Hardness_ev	5.9985
PM7_Global_Softness_ev	0.16670834375260482
PM7_Chemical_Potential_ev	-2.6175
PM7_Electronigativity_ev	2.6175
PM7_Back_Donation_Energy_ev	-1.499625
PM7_Electrophilicity_ev	0.5710849587396849
OPENEYE_Name	~{N}-ethyl-~{N}'-[3-(propylamino)propyl]propane-1,3-diamine
SMILES	CCCNCCCNCCCNCC
Canonical_SMILES	CCNCCCNCCCNCCC
InChI	1/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3
InChI_3D	1S/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,10,11,12,13,14/rA:41nCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-1.732,10,0;0,1,0;-3.4641,7,0;-1.7321,4,0;-2.5981,9.5,0;0,2,0;-3.4641,8,0;-.866,3.5,0;-3.4641,6,0;-2.5981,4.5,0;-3.4641,9,0;0,3,0;-3.4641,5,0;.5,0,0;0,-.5,0;-.5,0,0;-1.982,10.433,0;-1.482,9.567,0;-1.299,10.25,0;-.5,1,0;.5,1,0;-2.9641,7,0;-3.9641,7,0;-1.9821,3.567,0;-1.4821,4.433,0;-2.3481,9.067,0;-2.8481,9.933,0;-.5,2,0;.5,2,0;-3.9641,8,0;-2.9641,8,0;-.616,3.933,0;-1.116,3.067,0;-2.9641,6,0;-3.9641,6,0;-2.8481,4.067,0;-2.3481,4.933,0;-3.8971,9.25,0;.433,3.25,0;-3.8971,4.75,0;
Duplicates	DB04633_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04633_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04633_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04633_p0.sdf