CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12967_p7_t0 (10736)

Formula C₅H₁₄N₈

MW 186.22

InChIKey MXWHMTNPTTVWDM-RTQRFJDSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.3

logP 1.1245

PSA 176.5

MR 53.644

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 429.51007

PM7_Total_Energy_ev -2275.93005

PM7_Electronic_Energy_ev -12580.44154

PM7_Dipole_Debye 1.73612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.256

PM7_LUMO_Energy_ev -7.537

PM7_COSMO_Area_square_ang 235.27

PM7_COSMO_Volue_cubic_ang 227.33

PM7_Electron_Affinity_ev 7.537

PM7_Ionization_Energy_ev 16.256

PM7_Energy_Gap_ev 8.719

PM7_Global_Hardness_ev 4.3595

PM7_Global_Softness_ev 0.22938410368161485

PM7_Chemical_Potential_ev -11.8965

PM7_Electronigativity_ev 11.8965

PM7_Back_Donation_Energy_ev -1.089875

PM7_Electrophilicity_ev 16.231989018236035

OPENEYE_Name diaminomethylene-[(~{E})-[(2~{E})-2-(diaminomethyleneammonioimino)-1-methyl-ethylidene]amino]ammonium

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

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

InChI 1/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/p+2/fC5H14N8/h12-13H,6-9H2/q+2

InChI_3D 1S/C5H14N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2,12-13H,6-9H2,1H3/b10-2+,11-3+

AuxInfo 1/1/N:5,1,2,3,4,10,11,12,13,6,7,8,9/E:(6,7)(8,9)/F:m/E:m/rA:27nCCCCCNNN+N+NNNNHHHHHHHHHHHHHH/rB:s1;;;s2;w1;w2;d3s6;d4s7;s3;s3;s4;s4;s1;s5;s5;s5;s10;s10;s11;s11;s12;s12;s13;s13;s8;s9;/rC:;-.5,-.866,0;-.5,2.5981,0;1.5,-2.5981,0;-1.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,-1.7321,0;-1.5,2.5981,0;0,3.4641,0;1,-3.4641,0;2.5,-2.5981,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-1.75,2.1651,0;-1.75,3.0311,0;-.25,3.8971,0;.5,3.4641,0;.5,-3.4641,0;1.25,-3.8971,0;2.75,-3.0311,0;2.75,-2.1651,0;.5,1.7321,0;1.25,-1.299,0;

Duplicates DB12967_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12967_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12967_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12967_p7_t0.sdf

Formula	C₅H₁₄N₈
MW	186.22
InChIKey	MXWHMTNPTTVWDM-RTQRFJDSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.3
logP	1.1245
PSA	176.5
MR	53.644
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	429.51007
PM7_Total_Energy_ev	-2275.93005
PM7_Electronic_Energy_ev	-12580.44154
PM7_Dipole_Debye	1.73612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.256
PM7_LUMO_Energy_ev	-7.537
PM7_COSMO_Area_square_ang	235.27
PM7_COSMO_Volue_cubic_ang	227.33
PM7_Electron_Affinity_ev	7.537
PM7_Ionization_Energy_ev	16.256
PM7_Energy_Gap_ev	8.719
PM7_Global_Hardness_ev	4.3595
PM7_Global_Softness_ev	0.22938410368161485
PM7_Chemical_Potential_ev	-11.8965
PM7_Electronigativity_ev	11.8965
PM7_Back_Donation_Energy_ev	-1.089875
PM7_Electrophilicity_ev	16.231989018236035
OPENEYE_Name	diaminomethylene-[(~{E})-[(2~{E})-2-(diaminomethyleneammonioimino)-1-methyl-ethylidene]amino]ammonium
SMILES	C(=N[NH+]=C(N)N)C(=N[NH+]=C(N)N)C
Canonical_SMILES	C/C(=N[NH]=C(N)N)/C=N/[NH]=C(N)N
InChI	1/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/p+2/fC5H14N8/h12-13H,6-9H2/q+2
InChI_3D	1S/C5H14N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2,12-13H,6-9H2,1H3/b10-2+,11-3+
AuxInfo	1/1/N:5,1,2,3,4,10,11,12,13,6,7,8,9/E:(6,7)(8,9)/F:m/E:m/rA:27nCCCCCNNN+N+NNNNHHHHHHHHHHHHHH/rB:s1;;;s2;w1;w2;d3s6;d4s7;s3;s3;s4;s4;s1;s5;s5;s5;s10;s10;s11;s11;s12;s12;s13;s13;s8;s9;/rC:;-.5,-.866,0;-.5,2.5981,0;1.5,-2.5981,0;-1.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,-1.7321,0;-1.5,2.5981,0;0,3.4641,0;1,-3.4641,0;2.5,-2.5981,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-1.75,2.1651,0;-1.75,3.0311,0;-.25,3.8971,0;.5,3.4641,0;.5,-3.4641,0;1.25,-3.8971,0;2.75,-3.0311,0;2.75,-2.1651,0;.5,1.7321,0;1.25,-1.299,0;
Duplicates	DB12967_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12967_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12967_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12967_p7_t0.sdf