CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08479_s0_p0_t0 (8085)

Formula C₁₀H₁₅N₅O₂

MW 237.26

InChIKey VQKIGKHIRBCYNE-RWBDPUOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 1.8972

PSA 116.24

MR 66.2292

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.06249

PM7_Total_Energy_ev -2950.31649

PM7_Electronic_Energy_ev -18275.11667

PM7_Dipole_Debye 8.67185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 272.49

PM7_COSMO_Volue_cubic_ang 281.01

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 9.01

PM7_Global_Hardness_ev 4.505

PM7_Global_Softness_ev 0.22197558268590456

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -1.12625

PM7_Electrophilicity_ev 2.424669922308546

OPENEYE_Name 1-carbamimidoyl-3-(3,5-dimethoxyphenyl)guanidine

SMILES c1c(cc(cc1OC)OC)NC(=N)NC(=N)N

Canonical_SMILES COc1cc(NC(=N)NC(=N)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)/f/h11,13-15H,12H2

InChI_3D 1S/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)

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:(1,2)(3,4)(7,8)(16,17)/rA:32nCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;w7;w8;s7;s4s8;s7s8;s5s9;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s14;s15;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.3316,.4925,0;-2.5995,.495,0;1.7313,-1.0038,0;-.866,3.5104,0;-4.333,1.4925,0;-2.601,1.495,0;-5.1969,-.0088,0;-1.7328,-.0038,0;-3.4648,-.0063,0;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;-4.7664,1.7418,0;-3.0344,1.7444,0;-5.6303,.2406,0;-5.1962,-.5088,0;-1.7321,-.5038,0;-3.4641,-.5063,0;

Duplicates DB08479_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08479_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08479_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08479_s0_p0_t0.sdf

Formula	C₁₀H₁₅N₅O₂
MW	237.26
InChIKey	VQKIGKHIRBCYNE-RWBDPUOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	1.8972
PSA	116.24
MR	66.2292
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.06249
PM7_Total_Energy_ev	-2950.31649
PM7_Electronic_Energy_ev	-18275.11667
PM7_Dipole_Debye	8.67185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	272.49
PM7_COSMO_Volue_cubic_ang	281.01
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	9.01
PM7_Global_Hardness_ev	4.505
PM7_Global_Softness_ev	0.22197558268590456
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-1.12625
PM7_Electrophilicity_ev	2.424669922308546
OPENEYE_Name	1-carbamimidoyl-3-(3,5-dimethoxyphenyl)guanidine
SMILES	c1c(cc(cc1OC)OC)NC(=N)NC(=N)N
Canonical_SMILES	COc1cc(NC(=N)NC(=N)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)/f/h11,13-15H,12H2
InChI_3D	1S/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)
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:(1,2)(3,4)(7,8)(16,17)/rA:32nCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;w7;w8;s7;s4s8;s7s8;s5s9;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s14;s15;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.3316,.4925,0;-2.5995,.495,0;1.7313,-1.0038,0;-.866,3.5104,0;-4.333,1.4925,0;-2.601,1.495,0;-5.1969,-.0088,0;-1.7328,-.0038,0;-3.4648,-.0063,0;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;-4.7664,1.7418,0;-3.0344,1.7444,0;-5.6303,.2406,0;-5.1962,-.5088,0;-1.7321,-.5038,0;-3.4641,-.5063,0;
Duplicates	DB08479_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08479_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08479_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08479_s0_p0_t0.sdf