CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06707_p7 (6032)

Formula C₉H₁₄NO₃

MW 184.21

InChIKey GEFQWZLICWMTKF-VUJKSCADNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 -0.63

logP -0.2384

PSA 88.33

MR 50.1949

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.79593

PM7_Total_Energy_ev -2359.9705

PM7_Electronic_Energy_ev -13359.8623

PM7_Dipole_Debye 15.09813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.839

PM7_LUMO_Energy_ev -3.722

PM7_COSMO_Area_square_ang 212.37

PM7_COSMO_Volue_cubic_ang 223.74

PM7_Electron_Affinity_ev 3.722

PM7_Ionization_Energy_ev 11.839

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -7.7805

PM7_Electronigativity_ev 7.7805

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 7.457950012319823

OPENEYE_Name [(1~{S},2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-1-methyl-ethyl]ammonium

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

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

InChI 1/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1/fC9H14NO3/h10H/q+1

InChI_3D 1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1/t5-,9-/m0/s1

AuxInfo 1/1/N:7,1,2,3,9,4,5,6,8,10,11,12,13/F:m/rA:27cCCCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;s5;s6;s8;s1;s2;s3;s7;s7;s7;s8;s9;s10;s10;s11;s12;s13;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;-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;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.4822,-.4364,0;2.8487,-.0724,0;2.5295,-1.6209,0;1.6642,-1.1197,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;1.8462,-1.803,0;

Duplicates DB06707_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06707_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06707_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06707_p7.sdf

Formula	C₉H₁₄NO₃
MW	184.21
InChIKey	GEFQWZLICWMTKF-VUJKSCADNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	-0.63
logP	-0.2384
PSA	88.33
MR	50.1949
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.79593
PM7_Total_Energy_ev	-2359.9705
PM7_Electronic_Energy_ev	-13359.8623
PM7_Dipole_Debye	15.09813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.839
PM7_LUMO_Energy_ev	-3.722
PM7_COSMO_Area_square_ang	212.37
PM7_COSMO_Volue_cubic_ang	223.74
PM7_Electron_Affinity_ev	3.722
PM7_Ionization_Energy_ev	11.839
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-7.7805
PM7_Electronigativity_ev	7.7805
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	7.457950012319823
OPENEYE_Name	[(1~{S},2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-1-methyl-ethyl]ammonium
SMILES	c1cc(c(cc1C(C(C)[NH3+])O)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)O)O)[C@@H]([NH3+])C
InChI	1/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1/fC9H14NO3/h10H/q+1
InChI_3D	1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1/t5-,9-/m0/s1
AuxInfo	1/1/N:7,1,2,3,9,4,5,6,8,10,11,12,13/F:m/rA:27cCCCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;s5;s6;s8;s1;s2;s3;s7;s7;s7;s8;s9;s10;s10;s11;s12;s13;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;-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;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.4822,-.4364,0;2.8487,-.0724,0;2.5295,-1.6209,0;1.6642,-1.1197,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;1.8462,-1.803,0;
Duplicates	DB06707_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06707_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06707_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06707_p7.sdf