CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15643_p0 (12558)

Formula C₆H₁₅N₃

MW 129.2

InChIKey XJNAQZHMIAKQOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP -0.1206

PSA 41.06

MR 41.1621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.20777

PM7_Total_Energy_ev -1496.45478

PM7_Electronic_Energy_ev -7638.58662

PM7_Dipole_Debye 1.96275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev 2.31

PM7_COSMO_Area_square_ang 193.96

PM7_COSMO_Volue_cubic_ang 185.78

PM7_Electron_Affinity_ev -2.31

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 11.549

PM7_Global_Hardness_ev 5.7745

PM7_Global_Softness_ev 0.17317516668109792

PM7_Chemical_Potential_ev -3.4645

PM7_Electronigativity_ev 3.4645

PM7_Back_Donation_Energy_ev -1.443625

PM7_Electrophilicity_ev 1.0392900034635033

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

SMILES C1CN1CCNCCN

Canonical_SMILES NCCNCCN1CC1

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

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

AuxInfo 1/0/N:5,6,4,3,1,2,8,9,7/E:(5,6)/rA:24nCCCCCCNNNHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s2s3;s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;/rC:;1,0,0;.5,1.8682,0;.5,2.8682,0;-1.2321,4.8682,0;-.366,4.3682,0;.5,.8682,0;-2.0981,5.3682,0;.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;-1.4821,4.4352,0;-.9821,5.3012,0;-.116,4.8012,0;-.616,3.9352,0;-2.5311,5.1182,0;-2.0981,5.8682,0;.933,4.1182,0;

Duplicates DB15643_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15643_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15643_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15643_p0.sdf

Formula	C₆H₁₅N₃
MW	129.2
InChIKey	XJNAQZHMIAKQOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	-0.1206
PSA	41.06
MR	41.1621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.20777
PM7_Total_Energy_ev	-1496.45478
PM7_Electronic_Energy_ev	-7638.58662
PM7_Dipole_Debye	1.96275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	2.31
PM7_COSMO_Area_square_ang	193.96
PM7_COSMO_Volue_cubic_ang	185.78
PM7_Electron_Affinity_ev	-2.31
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	11.549
PM7_Global_Hardness_ev	5.7745
PM7_Global_Softness_ev	0.17317516668109792
PM7_Chemical_Potential_ev	-3.4645
PM7_Electronigativity_ev	3.4645
PM7_Back_Donation_Energy_ev	-1.443625
PM7_Electrophilicity_ev	1.0392900034635033
OPENEYE_Name	~{N}'-[2-(aziridin-1-yl)ethyl]ethane-1,2-diamine
SMILES	C1CN1CCNCCN
Canonical_SMILES	NCCNCCN1CC1
InChI	1/C6H15N3/c7-1-2-8-3-4-9-5-6-9/h8H,1-7H2
InChI_3D	1S/C6H15N3/c7-1-2-8-3-4-9-5-6-9/h8H,1-7H2
AuxInfo	1/0/N:5,6,4,3,1,2,8,9,7/E:(5,6)/rA:24nCCCCCCNNNHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s2s3;s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;/rC:;1,0,0;.5,1.8682,0;.5,2.8682,0;-1.2321,4.8682,0;-.366,4.3682,0;.5,.8682,0;-2.0981,5.3682,0;.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;-1.4821,4.4352,0;-.9821,5.3012,0;-.116,4.8012,0;-.616,3.9352,0;-2.5311,5.1182,0;-2.0981,5.8682,0;.933,4.1182,0;
Duplicates	DB15643_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15643_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15643_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15643_p0.sdf