CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00668_p0 (728)

Formula C₉H₁₃NO₃

MW 183.21

InChIKey UCTWMZQNUQWSLP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 0.7415

PSA 72.72

MR 49.0315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.9951

PM7_Total_Energy_ev -2352.65093

PM7_Electronic_Energy_ev -12786.06985

PM7_Dipole_Debye 0.63922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -0.35

PM7_COSMO_Area_square_ang 218.58

PM7_COSMO_Volue_cubic_ang 223.07

PM7_Electron_Affinity_ev 0.35

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 2.5358515310233685

OPENEYE_Name 4-[(1~{R})-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

SMILES c1cc(c(cc1C(CNC)O)O)O

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

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

InChI_3D 1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

AuxInfo 1/0/N:7,1,2,3,8,4,5,6,9,10,11,12,13/rA:26cCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s8;s7s8;s5;s6;s9;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;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;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;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;

Duplicates DB00668_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00668_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00668_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00668_p0.sdf

Formula	C₉H₁₃NO₃
MW	183.21
InChIKey	UCTWMZQNUQWSLP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	0.7415
PSA	72.72
MR	49.0315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.9951
PM7_Total_Energy_ev	-2352.65093
PM7_Electronic_Energy_ev	-12786.06985
PM7_Dipole_Debye	0.63922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-0.35
PM7_COSMO_Area_square_ang	218.58
PM7_COSMO_Volue_cubic_ang	223.07
PM7_Electron_Affinity_ev	0.35
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	2.5358515310233685
OPENEYE_Name	4-[(1~{R})-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C(CNC)O)O)O
Canonical_SMILES	CNC[C@@H](c1ccc(c(c1)O)O)O
InChI	1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
InChI_3D	1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
AuxInfo	1/0/N:7,1,2,3,8,4,5,6,9,10,11,12,13/rA:26cCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s8;s7s8;s5;s6;s9;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;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;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;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;
Duplicates	DB00668_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00668_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00668_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00668_p0.sdf