CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04830_p7 (5165)

Formula C₆H₁₇N₅

MW 159.23

InChIKey XSEUMFJMFFMCIU-DDJKIGPPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.8

logP 1.9039

PSA 125.76

MR 48.3736

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 398.23693

PM7_Total_Energy_ev -1880.66833

PM7_Electronic_Energy_ev -10791.82364

PM7_Dipole_Debye 13.56832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.105

PM7_LUMO_Energy_ev -9.335

PM7_COSMO_Area_square_ang 215.6

PM7_COSMO_Volue_cubic_ang 211.35

PM7_Electron_Affinity_ev 9.335

PM7_Ionization_Energy_ev 17.105

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -13.22

PM7_Electronigativity_ev 13.22

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 22.49271557271557

OPENEYE_Name [(~{E})-amino(butyliminio)methyl]-(diaminomethylene)ammonium

SMILES C(=[NH+]CCCC)([NH+]=C(N)N)N

Canonical_SMILES CCCC/[NH]=C(/[NH]=C(N)N)N

InChI 1/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)/p+2/fC6H17N5/h10-11H,7-9H2/q+2

InChI_3D 1S/C6H17N5/c1-2-3-4-10-6(9)11-5(7)8/h10-11H,2-4,7-9H2,1H3/b10-6+

AuxInfo 1/1/N:3,4,5,6,2,1,10,11,9,7,8/E:(7,8)/F:m/E:m/rA:28nCCCCCCN+N+NNNHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;w1s6;s1d2;s1;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s7;s8;/rC:;0,-1.7321,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-.5,-2.5981,0;2.567,3.7141,0;3.433,3.2141,0;3.25,3.8971,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.567,1.9821,0;1.933,.616,0;1.067,1.116,0;-.25,1.299,0;-1,.866,0;1.25,-1.299,0;1.25,-2.1651,0;-.25,-3.0311,0;-1,-2.5981,0;1.25,-.433,0;-1,-.866,0;

Duplicates DB04830_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04830_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04830_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04830_p7.sdf

Formula	C₆H₁₇N₅
MW	159.23
InChIKey	XSEUMFJMFFMCIU-DDJKIGPPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.8
logP	1.9039
PSA	125.76
MR	48.3736
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	398.23693
PM7_Total_Energy_ev	-1880.66833
PM7_Electronic_Energy_ev	-10791.82364
PM7_Dipole_Debye	13.56832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.105
PM7_LUMO_Energy_ev	-9.335
PM7_COSMO_Area_square_ang	215.6
PM7_COSMO_Volue_cubic_ang	211.35
PM7_Electron_Affinity_ev	9.335
PM7_Ionization_Energy_ev	17.105
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-13.22
PM7_Electronigativity_ev	13.22
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	22.49271557271557
OPENEYE_Name	[(~{E})-amino(butyliminio)methyl]-(diaminomethylene)ammonium
SMILES	C(=[NH+]CCCC)([NH+]=C(N)N)N
Canonical_SMILES	CCCC/[NH]=C(/[NH]=C(N)N)N
InChI	1/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)/p+2/fC6H17N5/h10-11H,7-9H2/q+2
InChI_3D	1S/C6H17N5/c1-2-3-4-10-6(9)11-5(7)8/h10-11H,2-4,7-9H2,1H3/b10-6+
AuxInfo	1/1/N:3,4,5,6,2,1,10,11,9,7,8/E:(7,8)/F:m/E:m/rA:28nCCCCCCN+N+NNNHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;w1s6;s1d2;s1;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s7;s8;/rC:;0,-1.7321,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-.5,-2.5981,0;2.567,3.7141,0;3.433,3.2141,0;3.25,3.8971,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.567,1.9821,0;1.933,.616,0;1.067,1.116,0;-.25,1.299,0;-1,.866,0;1.25,-1.299,0;1.25,-2.1651,0;-.25,-3.0311,0;-1,-2.5981,0;1.25,-.433,0;-1,-.866,0;
Duplicates	DB04830_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04830_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04830_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04830_p7.sdf