CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13211_s0_p0 (10938)

Formula C₁₀H₁₃N₃O₂

MW 207.23

InChIKey HIUVKVDQFXDZHU-ZUIBBLPGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 1.5004

PSA 80.36

MR 56.0258

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.32753

PM7_Total_Energy_ev -2551.56993

PM7_Electronic_Energy_ev -15197.60556

PM7_Dipole_Debye 4.4863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 236.33

PM7_COSMO_Volue_cubic_ang 241.17

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.986

PM7_Global_Hardness_ev 4.493

PM7_Global_Softness_ev 0.22256843979523702

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -1.12325

PM7_Electrophilicity_ev 2.2998125973736925

OPENEYE_Name 1-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]guanidine

SMILES c1ccc2c(c1)OCC(O2)CNC(=N)N

Canonical_SMILES NC(=N)NC[C@@H]1COc2c(O1)cccc2

InChI 1/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)/f/h11,13H,12H2

InChI_3D 1S/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,10,8,9,5,6,7,11,12,13,14,15/E:(11,12)/F:m/rA:28cCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;w7;s7;s7s10;s5s8;s6s9;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s12;s12;s13;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;5.3985,-3.7624,0;3.4735,.0022,0;3.4748,-1.0035,0;4.0724,-2.6483,0;6.0418,-2.9968,0;5.74,-4.7023,0;4.4138,-3.5882,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;4.5423,-2.4776,0;3.6024,-2.819,0;5.871,-2.5268,0;6.2324,-4.7894,0;5.4184,-5.0852,0;4.0922,-3.971,0;

Duplicates DB13211_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13211_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13211_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13211_s0_p0.sdf

Formula	C₁₀H₁₃N₃O₂
MW	207.23
InChIKey	HIUVKVDQFXDZHU-ZUIBBLPGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	1.5004
PSA	80.36
MR	56.0258
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.32753
PM7_Total_Energy_ev	-2551.56993
PM7_Electronic_Energy_ev	-15197.60556
PM7_Dipole_Debye	4.4863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	236.33
PM7_COSMO_Volue_cubic_ang	241.17
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.986
PM7_Global_Hardness_ev	4.493
PM7_Global_Softness_ev	0.22256843979523702
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-1.12325
PM7_Electrophilicity_ev	2.2998125973736925
OPENEYE_Name	1-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]guanidine
SMILES	c1ccc2c(c1)OCC(O2)CNC(=N)N
Canonical_SMILES	NC(=N)NC[C@@H]1COc2c(O1)cccc2
InChI	1/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)/f/h11,13H,12H2
InChI_3D	1S/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,10,8,9,5,6,7,11,12,13,14,15/E:(11,12)/F:m/rA:28cCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;w7;s7;s7s10;s5s8;s6s9;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s12;s12;s13;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;5.3985,-3.7624,0;3.4735,.0022,0;3.4748,-1.0035,0;4.0724,-2.6483,0;6.0418,-2.9968,0;5.74,-4.7023,0;4.4138,-3.5882,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;4.5423,-2.4776,0;3.6024,-2.819,0;5.871,-2.5268,0;6.2324,-4.7894,0;5.4184,-5.0852,0;4.0922,-3.971,0;
Duplicates	DB13211_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13211_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13211_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13211_s0_p0.sdf