CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00610_p0 (667)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey WXFIGDLSSYIKKV-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 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 1.4731

PSA 66.48

MR 46.9142

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.30358

PM7_Total_Energy_ev -2057.67793

PM7_Electronic_Energy_ev -11322.70832

PM7_Dipole_Debye 1.6968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -0.042

PM7_COSMO_Area_square_ang 201.63

PM7_COSMO_Volue_cubic_ang 213.94

PM7_Electron_Affinity_ev 0.042

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 9.221

PM7_Global_Hardness_ev 4.6105

PM7_Global_Softness_ev 0.21689621516104543

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -1.152625

PM7_Electrophilicity_ev 2.347441302461772

OPENEYE_Name 3-[(1~{R},2~{S})-2-amino-1-hydroxy-propyl]phenol

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

Canonical_SMILES C[C@@H]([C@@H](c1cccc(c1)O)O)N

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

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

AuxInfo 1/0/N:7,1,2,3,4,9,5,6,8,10,11,12/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;s9;s6;s8;s1;s2;s3;s4;s7;s7;s7;s8;s9;s10;s10;s11;s12;/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;1.5968,-1.3696,0;2.3462,-1.8037,0;-.433,3.2604,0;2.7341,.8608,0;

Duplicates DB00610_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00610_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00610_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00610_p0.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	WXFIGDLSSYIKKV-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	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	1.4731
PSA	66.48
MR	46.9142
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.30358
PM7_Total_Energy_ev	-2057.67793
PM7_Electronic_Energy_ev	-11322.70832
PM7_Dipole_Debye	1.6968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-0.042
PM7_COSMO_Area_square_ang	201.63
PM7_COSMO_Volue_cubic_ang	213.94
PM7_Electron_Affinity_ev	0.042
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	9.221
PM7_Global_Hardness_ev	4.6105
PM7_Global_Softness_ev	0.21689621516104543
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-1.152625
PM7_Electrophilicity_ev	2.347441302461772
OPENEYE_Name	3-[(1~{R},2~{S})-2-amino-1-hydroxy-propyl]phenol
SMILES	c1cc(cc(c1)O)C(C(C)N)O
Canonical_SMILES	C[C@@H]([C@@H](c1cccc(c1)O)O)N
InChI	1/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3
InChI_3D	1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,9,5,6,8,10,11,12/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;s9;s6;s8;s1;s2;s3;s4;s7;s7;s7;s8;s9;s10;s10;s11;s12;/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;1.5968,-1.3696,0;2.3462,-1.8037,0;-.433,3.2604,0;2.7341,.8608,0;
Duplicates	DB00610_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00610_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00610_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00610_p0.sdf