CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08479_s0_p7_t0 (8086)

Formula C₁₀H₁₇N₅O₂

MW 239.28

InChIKey VQKIGKHIRBCYNE-XIIQROLWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 2.3256

PSA 120.58

MR 68.1546

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 355.8828

PM7_Total_Energy_ev -2961.8147

PM7_Electronic_Energy_ev -18943.00085

PM7_Dipole_Debye 22.45849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.684

PM7_LUMO_Energy_ev -9.155

PM7_COSMO_Area_square_ang 275.03

PM7_COSMO_Volue_cubic_ang 283.78

PM7_Electron_Affinity_ev 9.155

PM7_Ionization_Energy_ev 14.684

PM7_Energy_Gap_ev 5.529

PM7_Global_Hardness_ev 2.7645

PM7_Global_Softness_ev 0.36172906493036716

PM7_Chemical_Potential_ev -11.9195

PM7_Electronigativity_ev 11.9195

PM7_Back_Donation_Energy_ev -0.691125

PM7_Electrophilicity_ev 25.69623444565021

OPENEYE_Name [amino-[[azaniumylidene-(3,5-dimethoxyanilino)methyl]amino]methylene]ammonium

SMILES c1c(cc(cc1OC)OC)NC(=[NH2+])NC(=[NH2+])N

Canonical_SMILES COc1cc(NC(=[NH2])NC(=[NH2])N)cc(c1)OC

InChI 1/C10H15N5O2/c1-16-7-3-6(4-8(5-7)17-2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)/p+2/fC10H17N5O2/h14-15H,11-13H2/q+2

InChI_3D 1S/C10H17N5O2/c1-16-7-3-6(4-8(5-7)17-2)14-10(13)15-9(11)12/h3-5,14-15H,11-13H2,1-2H3

AuxInfo 1/1/N:9,10,1,2,3,4,5,6,7,8,11,13,12,14,15,16,17/E:(1,2)(3,4)(7,8)(11,12)(16,17)/F:m/E:m/rA:34nCCCCCCCCCCN+N+NNNOOHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;d7;d8;s7;s4s8;s7s8;s5s9;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s14;s15;s11;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.9806,.1165,0;-3.2485,.119,0;1.7313,-1.0038,0;-.866,3.5104,0;-4.982,1.1165,0;-3.25,1.119,0;-5.8459,-.3847,0;-2.3818,-.3797,0;-4.1138,-.3822,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-4.5494,1.3672,0;-2.8173,1.3697,0;-6.2792,-.1354,0;-5.8451,-.8847,0;-2.381,-.8797,0;-4.1131,-.8822,0;-5.4154,1.3659,0;-3.6833,1.3684,0;

Duplicates DB08479_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08479_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08479_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08479_s0_p7_t0.sdf

Formula	C₁₀H₁₇N₅O₂
MW	239.28
InChIKey	VQKIGKHIRBCYNE-XIIQROLWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	2.3256
PSA	120.58
MR	68.1546
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	355.8828
PM7_Total_Energy_ev	-2961.8147
PM7_Electronic_Energy_ev	-18943.00085
PM7_Dipole_Debye	22.45849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.684
PM7_LUMO_Energy_ev	-9.155
PM7_COSMO_Area_square_ang	275.03
PM7_COSMO_Volue_cubic_ang	283.78
PM7_Electron_Affinity_ev	9.155
PM7_Ionization_Energy_ev	14.684
PM7_Energy_Gap_ev	5.529
PM7_Global_Hardness_ev	2.7645
PM7_Global_Softness_ev	0.36172906493036716
PM7_Chemical_Potential_ev	-11.9195
PM7_Electronigativity_ev	11.9195
PM7_Back_Donation_Energy_ev	-0.691125
PM7_Electrophilicity_ev	25.69623444565021
OPENEYE_Name	[amino-[[azaniumylidene-(3,5-dimethoxyanilino)methyl]amino]methylene]ammonium
SMILES	c1c(cc(cc1OC)OC)NC(=[NH2+])NC(=[NH2+])N
Canonical_SMILES	COc1cc(NC(=[NH2])NC(=[NH2])N)cc(c1)OC
InChI	1/C10H15N5O2/c1-16-7-3-6(4-8(5-7)17-2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)/p+2/fC10H17N5O2/h14-15H,11-13H2/q+2
InChI_3D	1S/C10H17N5O2/c1-16-7-3-6(4-8(5-7)17-2)14-10(13)15-9(11)12/h3-5,14-15H,11-13H2,1-2H3
AuxInfo	1/1/N:9,10,1,2,3,4,5,6,7,8,11,13,12,14,15,16,17/E:(1,2)(3,4)(7,8)(11,12)(16,17)/F:m/E:m/rA:34nCCCCCCCCCCN+N+NNNOOHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;d7;d8;s7;s4s8;s7s8;s5s9;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s14;s15;s11;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.9806,.1165,0;-3.2485,.119,0;1.7313,-1.0038,0;-.866,3.5104,0;-4.982,1.1165,0;-3.25,1.119,0;-5.8459,-.3847,0;-2.3818,-.3797,0;-4.1138,-.3822,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-4.5494,1.3672,0;-2.8173,1.3697,0;-6.2792,-.1354,0;-5.8451,-.8847,0;-2.381,-.8797,0;-4.1131,-.8822,0;-5.4154,1.3659,0;-3.6833,1.3684,0;
Duplicates	DB08479_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08479_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08479_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08479_s0_p7_t0.sdf