CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00388_p7 (384)

Formula C₉H₁₄NO₂

MW 168.22

InChIKey SONNWYBIRXJNDC-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 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP -0.3812

PSA 57.07

MR 48.2662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.10604

PM7_Total_Energy_ev -2064.61335

PM7_Electronic_Energy_ev -11382.03598

PM7_Dipole_Debye 12.85508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.277

PM7_LUMO_Energy_ev -4.037

PM7_COSMO_Area_square_ang 212.04

PM7_COSMO_Volue_cubic_ang 215.74

PM7_Electron_Affinity_ev 4.037

PM7_Ionization_Energy_ev 12.277

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -8.157

PM7_Electronigativity_ev 8.157

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 8.07483604368932

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

SMILES c1cc(cc(c1)O)C(C[NH2+]C)O

Canonical_SMILES C[NH2+]C[C@@H](c1cccc(c1)O)O

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

InChI_3D 1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:7,1,2,3,4,8,5,6,9,10,11,12/F:m/rA:26cCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s8;s7s8;s6;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;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;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.2128,-1.4389,0;-.433,3.2604,0;2.7341,.8608,0;3.714,-.5736,0;

Duplicates DB00388_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00388_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00388_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00388_p7.sdf

Formula	C₉H₁₄NO₂
MW	168.22
InChIKey	SONNWYBIRXJNDC-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	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	-0.3812
PSA	57.07
MR	48.2662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.10604
PM7_Total_Energy_ev	-2064.61335
PM7_Electronic_Energy_ev	-11382.03598
PM7_Dipole_Debye	12.85508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.277
PM7_LUMO_Energy_ev	-4.037
PM7_COSMO_Area_square_ang	212.04
PM7_COSMO_Volue_cubic_ang	215.74
PM7_Electron_Affinity_ev	4.037
PM7_Ionization_Energy_ev	12.277
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-8.157
PM7_Electronigativity_ev	8.157
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	8.07483604368932
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methyl-ammonium
SMILES	c1cc(cc(c1)O)C(C[NH2+]C)O
Canonical_SMILES	C[NH2+]C[C@@H](c1cccc(c1)O)O
InChI	1/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/fC9H14NO2/h10H/q+1
InChI_3D	1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:7,1,2,3,4,8,5,6,9,10,11,12/F:m/rA:26cCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s8;s7s8;s6;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;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;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.2128,-1.4389,0;-.433,3.2604,0;2.7341,.8608,0;3.714,-.5736,0;
Duplicates	DB00388_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00388_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00388_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00388_p7.sdf