CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13211_s0_p7 (10939)

Formula C₁₀H₁₄N₃O₂

MW 208.24

InChIKey HIUVKVDQFXDZHU-JHLRLPKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 1.7146

PSA 82.53

MR 56.9885

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.06936

PM7_Total_Energy_ev -2559.41452

PM7_Electronic_Energy_ev -15468.81062

PM7_Dipole_Debye 16.51545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.455

PM7_LUMO_Energy_ev -4.241

PM7_COSMO_Area_square_ang 238.87

PM7_COSMO_Volue_cubic_ang 245.02

PM7_Electron_Affinity_ev 4.241

PM7_Ionization_Energy_ev 11.455

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -7.848

PM7_Electronigativity_ev 7.848

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 8.537718879955642

OPENEYE_Name [amino-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methylene]ammonium

SMILES c1ccc2c(c1)OCC(O2)CNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])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)/p+1/fC10H14N3O2/h13H,11-12H2/q+1

InChI_3D 1S/C10H14N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7,13H,5-6,11-12H2/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/E:m/rA:29cCCCCCCCCCCN+NNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;d7;s7;s7s10;s5s8;s6s9;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s12;s12;s13;s11;/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;6.5341,-3.0839,0;

Duplicates DB13211_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13211_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13211_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13211_s0_p7.sdf

Formula	C₁₀H₁₄N₃O₂
MW	208.24
InChIKey	HIUVKVDQFXDZHU-JHLRLPKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	1.7146
PSA	82.53
MR	56.9885
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.06936
PM7_Total_Energy_ev	-2559.41452
PM7_Electronic_Energy_ev	-15468.81062
PM7_Dipole_Debye	16.51545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.455
PM7_LUMO_Energy_ev	-4.241
PM7_COSMO_Area_square_ang	238.87
PM7_COSMO_Volue_cubic_ang	245.02
PM7_Electron_Affinity_ev	4.241
PM7_Ionization_Energy_ev	11.455
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-7.848
PM7_Electronigativity_ev	7.848
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	8.537718879955642
OPENEYE_Name	[amino-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methylene]ammonium
SMILES	c1ccc2c(c1)OCC(O2)CNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])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)/p+1/fC10H14N3O2/h13H,11-12H2/q+1
InChI_3D	1S/C10H14N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7,13H,5-6,11-12H2/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/E:m/rA:29cCCCCCCCCCCN+NNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;d7;s7;s7s10;s5s8;s6s9;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s12;s12;s13;s11;/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;6.5341,-3.0839,0;
Duplicates	DB13211_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13211_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13211_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13211_s0_p7.sdf