CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15643_p7 (12559)

Formula C₆H₁₆N₃

MW 130.21

InChIKey XJNAQZHMIAKQOK-LJELRPFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP -1.5377

PSA 45.64

MR 42.4198

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.44565

PM7_Total_Energy_ev -1503.39331

PM7_Electronic_Energy_ev -7875.33264

PM7_Dipole_Debye 6.28288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.473

PM7_LUMO_Energy_ev -4.116

PM7_COSMO_Area_square_ang 197.3

PM7_COSMO_Volue_cubic_ang 189.02

PM7_Electron_Affinity_ev 4.116

PM7_Ionization_Energy_ev 13.473

PM7_Energy_Gap_ev 9.357

PM7_Global_Hardness_ev 4.6785

PM7_Global_Softness_ev 0.21374372127818744

PM7_Chemical_Potential_ev -8.7945

PM7_Electronigativity_ev 8.7945

PM7_Back_Donation_Energy_ev -1.169625

PM7_Electrophilicity_ev 8.265814924655338

OPENEYE_Name 2-aminoethyl-[2-(aziridin-1-yl)ethyl]ammonium

SMILES C1CN1CC[NH2+]CCN

Canonical_SMILES NCC[NH2+]CCN1CC1

InChI 1/C6H15N3/c7-1-2-8-3-4-9-5-6-9/h8H,1-7H2/p+1/fC6H16N3/h8H/q+1

InChI_3D 1S/C6H15N3/c7-1-2-8-3-4-9-5-6-9/h8H,1-7H2/p+1

AuxInfo 1/1/N:5,6,4,3,1,2,8,9,7/E:(5,6)/F:m/E:m/rA:25nCCCCCCNNN+HHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s2s3;s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;/rC:;1,0,0;.5,1.8682,0;.5,2.8682,0;.5,5.8682,0;.5,4.8682,0;.5,.8682,0;.5,6.8682,0;.5,3.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1,1.8682,0;0,1.8682,0;0,2.8682,0;1,2.8682,0;0,5.8682,0;1,5.8682,0;1,4.8682,0;0,4.8682,0;.067,7.1182,0;.933,7.1182,0;0,3.8682,0;1,3.8682,0;

Duplicates DB15643_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15643_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15643_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15643_p7.sdf

Formula	C₆H₁₆N₃
MW	130.21
InChIKey	XJNAQZHMIAKQOK-LJELRPFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	-1.5377
PSA	45.64
MR	42.4198
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.44565
PM7_Total_Energy_ev	-1503.39331
PM7_Electronic_Energy_ev	-7875.33264
PM7_Dipole_Debye	6.28288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.473
PM7_LUMO_Energy_ev	-4.116
PM7_COSMO_Area_square_ang	197.3
PM7_COSMO_Volue_cubic_ang	189.02
PM7_Electron_Affinity_ev	4.116
PM7_Ionization_Energy_ev	13.473
PM7_Energy_Gap_ev	9.357
PM7_Global_Hardness_ev	4.6785
PM7_Global_Softness_ev	0.21374372127818744
PM7_Chemical_Potential_ev	-8.7945
PM7_Electronigativity_ev	8.7945
PM7_Back_Donation_Energy_ev	-1.169625
PM7_Electrophilicity_ev	8.265814924655338
OPENEYE_Name	2-aminoethyl-[2-(aziridin-1-yl)ethyl]ammonium
SMILES	C1CN1CC[NH2+]CCN
Canonical_SMILES	NCC[NH2+]CCN1CC1
InChI	1/C6H15N3/c7-1-2-8-3-4-9-5-6-9/h8H,1-7H2/p+1/fC6H16N3/h8H/q+1
InChI_3D	1S/C6H15N3/c7-1-2-8-3-4-9-5-6-9/h8H,1-7H2/p+1
AuxInfo	1/1/N:5,6,4,3,1,2,8,9,7/E:(5,6)/F:m/E:m/rA:25nCCCCCCNNN+HHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s2s3;s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;/rC:;1,0,0;.5,1.8682,0;.5,2.8682,0;.5,5.8682,0;.5,4.8682,0;.5,.8682,0;.5,6.8682,0;.5,3.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1,1.8682,0;0,1.8682,0;0,2.8682,0;1,2.8682,0;0,5.8682,0;1,5.8682,0;1,4.8682,0;0,4.8682,0;.067,7.1182,0;.933,7.1182,0;0,3.8682,0;1,3.8682,0;
Duplicates	DB15643_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15643_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15643_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15643_p7.sdf