CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00610_p7 (668)

Formula C₉H₁₄NO₂

MW 168.22

InChIKey WXFIGDLSSYIKKV-GUEXVBAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 0.056

PSA 68.1

MR 48.1719

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.61432

PM7_Total_Energy_ev -2064.83384

PM7_Electronic_Energy_ev -11625.26652

PM7_Dipole_Debye 13.40226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.308

PM7_LUMO_Energy_ev -3.756

PM7_COSMO_Area_square_ang 203.04

PM7_COSMO_Volue_cubic_ang 215.15

PM7_Electron_Affinity_ev 3.756

PM7_Ionization_Energy_ev 12.308

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -8.032

PM7_Electronigativity_ev 8.032

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 7.543618334892423

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

SMILES c1cc(cc(c1)O)C(C(C)[NH3+])O

Canonical_SMILES Oc1cccc(c1)[C@H]([C@@H]([NH3+])C)O

InChI 1/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/p+1/fC9H14NO2/h10H/q+1

InChI_3D 1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/p+1/t6-,9-/m0/s1

AuxInfo 1/1/N:7,1,2,3,4,9,5,6,8,10,11,12/F:m/rA:26cCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;s9;s6;s8;s1;s2;s3;s4;s7;s7;s7;s8;s9;s10;s10;s11;s12;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;0,3.0104,0;2.2341,.8615,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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;-.433,3.2604,0;2.7341,.8608,0;1.8462,-1.803,0;

Duplicates DB00610_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00610_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00610_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00610_p7.sdf

Formula	C₉H₁₄NO₂
MW	168.22
InChIKey	WXFIGDLSSYIKKV-GUEXVBAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	0.056
PSA	68.1
MR	48.1719
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.61432
PM7_Total_Energy_ev	-2064.83384
PM7_Electronic_Energy_ev	-11625.26652
PM7_Dipole_Debye	13.40226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.308
PM7_LUMO_Energy_ev	-3.756
PM7_COSMO_Area_square_ang	203.04
PM7_COSMO_Volue_cubic_ang	215.15
PM7_Electron_Affinity_ev	3.756
PM7_Ionization_Energy_ev	12.308
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-8.032
PM7_Electronigativity_ev	8.032
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	7.543618334892423
OPENEYE_Name	[(1~{S},2~{R})-2-hydroxy-2-(3-hydroxyphenyl)-1-methyl-ethyl]ammonium
SMILES	c1cc(cc(c1)O)C(C(C)[NH3+])O
Canonical_SMILES	Oc1cccc(c1)[C@H]([C@@H]([NH3+])C)O
InChI	1/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/p+1/fC9H14NO2/h10H/q+1
InChI_3D	1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/p+1/t6-,9-/m0/s1
AuxInfo	1/1/N:7,1,2,3,4,9,5,6,8,10,11,12/F:m/rA:26cCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;s9;s6;s8;s1;s2;s3;s4;s7;s7;s7;s8;s9;s10;s10;s11;s12;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;0,3.0104,0;2.2341,.8615,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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;-.433,3.2604,0;2.7341,.8608,0;1.8462,-1.803,0;
Duplicates	DB00610_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00610_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00610_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00610_p7.sdf