CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07353_p0 (6785)

Formula C₁₁H₁₈N₂O₂

MW 210.28

InChIKey VTBBVHAOBBELOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 1.7199

PSA 92.5

MR 59.2356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.80673

PM7_Total_Energy_ev -2557.33694

PM7_Electronic_Energy_ev -15756.10864

PM7_Dipole_Debye 3.28821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 258.05

PM7_COSMO_Volue_cubic_ang 274.73

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 9.041

PM7_Global_Hardness_ev 4.5205

PM7_Global_Softness_ev 0.22121446742616968

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -1.130125

PM7_Electrophilicity_ev 2.2582504424289347

OPENEYE_Name 4-[(2~{R},5~{S})-2,5-diamino-5-hydroxy-pentyl]phenol

SMILES c1cc(ccc1CC(CCC(N)O)N)O

Canonical_SMILES N[C@@H](Cc1ccc(cc1)O)CC[C@H](O)N

InChI 1/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2

InChI_3D 1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1

AuxInfo 1/0/N:1,2,8,3,4,9,7,5,10,6,11,12,13,14,15/E:(1,2)(4,5)/rA:33cCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7s8;s9;s10;s11;s6;s11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-3,0;0,-4,0;0,-2,0;0,-5,0;1,-2,0;0,-6,0;0,3.0104,0;-1,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-3,0;.5,-3,0;.5,-4,0;-.5,-4,0;-.5,-2,0;.5,-5,0;1.25,-1.567,0;1.25,-2.433,0;.433,-6.25,0;-.433,-6.25,0;-.433,3.2604,0;-1.25,-5.433,0;

Duplicates DB07353_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07353_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07353_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07353_p0.sdf

Formula	C₁₁H₁₈N₂O₂
MW	210.28
InChIKey	VTBBVHAOBBELOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	1.7199
PSA	92.5
MR	59.2356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.80673
PM7_Total_Energy_ev	-2557.33694
PM7_Electronic_Energy_ev	-15756.10864
PM7_Dipole_Debye	3.28821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	258.05
PM7_COSMO_Volue_cubic_ang	274.73
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	9.041
PM7_Global_Hardness_ev	4.5205
PM7_Global_Softness_ev	0.22121446742616968
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-1.130125
PM7_Electrophilicity_ev	2.2582504424289347
OPENEYE_Name	4-[(2~{R},5~{S})-2,5-diamino-5-hydroxy-pentyl]phenol
SMILES	c1cc(ccc1CC(CCC(N)O)N)O
Canonical_SMILES	N[C@@H](Cc1ccc(cc1)O)CC[C@H](O)N
InChI	1/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2
InChI_3D	1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1
AuxInfo	1/0/N:1,2,8,3,4,9,7,5,10,6,11,12,13,14,15/E:(1,2)(4,5)/rA:33cCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7s8;s9;s10;s11;s6;s11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-3,0;0,-4,0;0,-2,0;0,-5,0;1,-2,0;0,-6,0;0,3.0104,0;-1,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-3,0;.5,-3,0;.5,-4,0;-.5,-4,0;-.5,-2,0;.5,-5,0;1.25,-1.567,0;1.25,-2.433,0;.433,-6.25,0;-.433,-6.25,0;-.433,3.2604,0;-1.25,-5.433,0;
Duplicates	DB07353_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07353_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07353_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07353_p0.sdf