CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06707_p0 (6031)

Formula C₉H₁₃NO₃

MW 183.21

InChIKey GEFQWZLICWMTKF-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 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 1.1787

PSA 86.71

MR 48.9372

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.99805

PM7_Total_Energy_ev -2352.80987

PM7_Electronic_Energy_ev -13042.56269

PM7_Dipole_Debye 2.36865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 210.8

PM7_COSMO_Volue_cubic_ang 222.54

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.699

PM7_Global_Hardness_ev 4.3495

PM7_Global_Softness_ev 0.22991148407862974

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -1.087375

PM7_Electrophilicity_ev 2.3408042591102425

OPENEYE_Name 4-[(1~{R},2~{S})-2-amino-1-hydroxy-propyl]benzene-1,2-diol

SMILES c1cc(c(cc1C(C(C)N)O)O)O

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

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

InChI_3D 1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1

AuxInfo 1/0/N:7,1,2,3,9,4,5,6,8,10,11,12,13/rA:26cCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;s5;s6;s8;s1;s2;s3;s7;s7;s7;s8;s9;s10;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;-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;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3462,-1.8037,0;1.5968,-1.3696,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;

Duplicates DB06707_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06707_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06707_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06707_p0.sdf

Formula	C₉H₁₃NO₃
MW	183.21
InChIKey	GEFQWZLICWMTKF-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	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	1.1787
PSA	86.71
MR	48.9372
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.99805
PM7_Total_Energy_ev	-2352.80987
PM7_Electronic_Energy_ev	-13042.56269
PM7_Dipole_Debye	2.36865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	210.8
PM7_COSMO_Volue_cubic_ang	222.54
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.699
PM7_Global_Hardness_ev	4.3495
PM7_Global_Softness_ev	0.22991148407862974
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-1.087375
PM7_Electrophilicity_ev	2.3408042591102425
OPENEYE_Name	4-[(1~{R},2~{S})-2-amino-1-hydroxy-propyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C(C(C)N)O)O)O
Canonical_SMILES	C[C@@H]([C@@H](c1ccc(c(c1)O)O)O)N
InChI	1/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3
InChI_3D	1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1
AuxInfo	1/0/N:7,1,2,3,9,4,5,6,8,10,11,12,13/rA:26cCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;s5;s6;s8;s1;s2;s3;s7;s7;s7;s8;s9;s10;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;-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;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3462,-1.8037,0;1.5968,-1.3696,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;
Duplicates	DB06707_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06707_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06707_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06707_p0.sdf