CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39475_p0 (12771)

Formula C₉H₂₃N₃

MW 173.3

InChIKey UKODFQOELJFMII-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.0414

PSA 9.72

MR 54.065

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.01867

PM7_Total_Energy_ev -1973.90674

PM7_Electronic_Energy_ev -12634.77817

PM7_Dipole_Debye 2.54439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev 2.479

PM7_COSMO_Area_square_ang 250.61

PM7_COSMO_Volue_cubic_ang 261.46

PM7_Electron_Affinity_ev -2.479

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 11.095

PM7_Global_Hardness_ev 5.5475

PM7_Global_Softness_ev 0.18026137899954936

PM7_Chemical_Potential_ev -3.0685

PM7_Electronigativity_ev 3.0685

PM7_Back_Donation_Energy_ev -1.386875

PM7_Electrophilicity_ev 0.8486428346101847

OPENEYE_Name ~{N}'-[2-(dimethylamino)ethyl]-~{N},~{N},~{N}'-trimethyl-ethane-1,2-diamine

SMILES CN(C)CCN(C)CCN(C)C

Canonical_SMILES CN(CCN(C)C)CCN(C)C

InChI 1/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3

InChI_3D 1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:35nCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s2s6;s3s4s7;s5s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1.5,.866,0;3.634,-1.0981,0;5.366,-1.0981,0;2,-3.4641,0;1.5,-.866,0;4.5,-2.5981,0;2,-1.7321,0;3.5,-2.5981,0;1,0,0;4.5,-1.5981,0;2.5,-2.5981,0;0,-.5,0;0,.5,0;-.5,0,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;3.384,-1.5311,0;3.884,-.6651,0;3.201,-.8481,0;5.116,-.6651,0;5.616,-1.5311,0;5.799,-.8481,0;2.433,-3.7141,0;1.567,-3.2141,0;1.75,-3.8971,0;1.067,-1.116,0;1.933,-.616,0;5,-2.5981,0;4.5,-3.0981,0;2.433,-1.4821,0;1.567,-1.9821,0;3.5,-3.0981,0;3.5,-2.0981,0;

Duplicates ChEBI39475_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39475_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39475_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39475_p0.sdf

Formula	C₉H₂₃N₃
MW	173.3
InChIKey	UKODFQOELJFMII-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.0414
PSA	9.72
MR	54.065
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.01867
PM7_Total_Energy_ev	-1973.90674
PM7_Electronic_Energy_ev	-12634.77817
PM7_Dipole_Debye	2.54439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	2.479
PM7_COSMO_Area_square_ang	250.61
PM7_COSMO_Volue_cubic_ang	261.46
PM7_Electron_Affinity_ev	-2.479
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	11.095
PM7_Global_Hardness_ev	5.5475
PM7_Global_Softness_ev	0.18026137899954936
PM7_Chemical_Potential_ev	-3.0685
PM7_Electronigativity_ev	3.0685
PM7_Back_Donation_Energy_ev	-1.386875
PM7_Electrophilicity_ev	0.8486428346101847
OPENEYE_Name	~{N}'-[2-(dimethylamino)ethyl]-~{N},~{N},~{N}'-trimethyl-ethane-1,2-diamine
SMILES	CN(C)CCN(C)CCN(C)C
Canonical_SMILES	CN(CCN(C)C)CCN(C)C
InChI	1/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3
InChI_3D	1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:35nCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s2s6;s3s4s7;s5s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1.5,.866,0;3.634,-1.0981,0;5.366,-1.0981,0;2,-3.4641,0;1.5,-.866,0;4.5,-2.5981,0;2,-1.7321,0;3.5,-2.5981,0;1,0,0;4.5,-1.5981,0;2.5,-2.5981,0;0,-.5,0;0,.5,0;-.5,0,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;3.384,-1.5311,0;3.884,-.6651,0;3.201,-.8481,0;5.116,-.6651,0;5.616,-1.5311,0;5.799,-.8481,0;2.433,-3.7141,0;1.567,-3.2141,0;1.75,-3.8971,0;1.067,-1.116,0;1.933,-.616,0;5,-2.5981,0;4.5,-3.0981,0;2.433,-1.4821,0;1.567,-1.9821,0;3.5,-3.0981,0;3.5,-2.0981,0;
Duplicates	ChEBI39475_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39475_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39475_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39475_p0.sdf