CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00388_p0 (383)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey SONNWYBIRXJNDC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP 1.0359

PSA 52.49

MR 47.0085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.93033

PM7_Total_Energy_ev -2057.50265

PM7_Electronic_Energy_ev -11083.68764

PM7_Dipole_Debye 1.09488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 208.87

PM7_COSMO_Volue_cubic_ang 211.68

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 8.813

PM7_Global_Hardness_ev 4.4065

PM7_Global_Softness_ev 0.22693747872461137

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -1.101625

PM7_Electrophilicity_ev 2.4719796039940998

OPENEYE_Name 3-[(1~{R})-1-hydroxy-2-(methylamino)ethyl]phenol

SMILES c1cc(cc(c1)O)C(CNC)O

Canonical_SMILES CNC[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

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

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,9,10,11,12/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s8;s7s8;s6;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4619,-2.0063,0;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;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;-.433,3.2604,0;2.7341,.8608,0;

Duplicates DB00388_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00388_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00388_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00388_p0.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	SONNWYBIRXJNDC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	1.0359
PSA	52.49
MR	47.0085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.93033
PM7_Total_Energy_ev	-2057.50265
PM7_Electronic_Energy_ev	-11083.68764
PM7_Dipole_Debye	1.09488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	208.87
PM7_COSMO_Volue_cubic_ang	211.68
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	8.813
PM7_Global_Hardness_ev	4.4065
PM7_Global_Softness_ev	0.22693747872461137
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-1.101625
PM7_Electrophilicity_ev	2.4719796039940998
OPENEYE_Name	3-[(1~{R})-1-hydroxy-2-(methylamino)ethyl]phenol
SMILES	c1cc(cc(c1)O)C(CNC)O
Canonical_SMILES	CNC[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
InChI_3D	1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,9,10,11,12/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s8;s7s8;s6;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4619,-2.0063,0;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;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;-.433,3.2604,0;2.7341,.8608,0;
Duplicates	DB00388_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00388_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00388_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00388_p0.sdf