CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00368_p7 (354)

Formula C₈H₁₂NO₃

MW 170.19

InChIKey SFLSHLFXELFNJZ-YKKVFRJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP -0.6269

PSA 88.33

MR 45.3879

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.42363

PM7_Total_Energy_ev -2209.88106

PM7_Electronic_Energy_ev -11602.42829

PM7_Dipole_Debye 15.81936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.894

PM7_LUMO_Energy_ev -3.928

PM7_COSMO_Area_square_ang 199.41

PM7_COSMO_Volue_cubic_ang 201.36

PM7_Electron_Affinity_ev 3.928

PM7_Ionization_Energy_ev 11.894

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -7.911

PM7_Electronigativity_ev 7.911

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 7.856379738890284

OPENEYE_Name [(2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]ammonium

SMILES c1cc(c(cc1C(C[NH3+])O)O)O

Canonical_SMILES [NH3+]C[C@@H](c1ccc(c(c1)O)O)O

InChI 1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/fC8H12NO3/h9H/q+1

InChI_3D 1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,7,4,5,6,8,9,10,11,12/F:m/rA:24cCCCCCCCCN+OOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s7;s5;s6;s8;s1;s2;s3;s7;s7;s8;s9;s9;s10;s11;s12;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;3.896,-1.2569,0;

Duplicates DB00368_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00368_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00368_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00368_p7.sdf

Formula	C₈H₁₂NO₃
MW	170.19
InChIKey	SFLSHLFXELFNJZ-YKKVFRJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	-0.6269
PSA	88.33
MR	45.3879
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.42363
PM7_Total_Energy_ev	-2209.88106
PM7_Electronic_Energy_ev	-11602.42829
PM7_Dipole_Debye	15.81936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.894
PM7_LUMO_Energy_ev	-3.928
PM7_COSMO_Area_square_ang	199.41
PM7_COSMO_Volue_cubic_ang	201.36
PM7_Electron_Affinity_ev	3.928
PM7_Ionization_Energy_ev	11.894
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-7.911
PM7_Electronigativity_ev	7.911
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	7.856379738890284
OPENEYE_Name	[(2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]ammonium
SMILES	c1cc(c(cc1C(C[NH3+])O)O)O
Canonical_SMILES	[NH3+]C[C@@H](c1ccc(c(c1)O)O)O
InChI	1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/fC8H12NO3/h9H/q+1
InChI_3D	1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,7,4,5,6,8,9,10,11,12/F:m/rA:24cCCCCCCCCN+OOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s7;s5;s6;s8;s1;s2;s3;s7;s7;s8;s9;s9;s10;s11;s12;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;3.896,-1.2569,0;
Duplicates	DB00368_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00368_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00368_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00368_p7.sdf