CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00871_s0_p0 (1002)

Formula C₁₂H₁₉NO₃

MW 225.29

InChIKey XWTYSIMOBUGWOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

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 0.43

logP 1.9102

PSA 72.72

MR 63.4905

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.27457

PM7_Total_Energy_ev -2802.82981

PM7_Electronic_Energy_ev -17728.08786

PM7_Dipole_Debye 3.63159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.398

PM7_COSMO_Area_square_ang 270.81

PM7_COSMO_Volue_cubic_ang 290.64

PM7_Electron_Affinity_ev 0.398

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 2.497038942307692

OPENEYE_Name 5-[(1~{R})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]benzene-1,3-diol

SMILES c1c(cc(cc1O)O)C(CNC(C)(C)C)O

Canonical_SMILES O[C@H](c1cc(O)cc(c1)O)CNC(C)(C)C

InChI 1/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3

InChI_3D 1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/t11-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,10,4,5,6,11,12,13,14,15,16/E:(1,2,3)(4,5)(9,10)(14,15)/rA:35cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s4s10;s7s8s9;s10s12;s5;s6;s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s14;s15;s16;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.4605,-3.0063,0;-2.4619,-2.0048,0;-4.4619,-2.0077,0;-2.5981,-.505,0;-1.7328,-.0038,0;-3.4619,-2.0063,0;-3.4634,-1.0063,0;1.7328,-.0038,0;0,3.0104,0;-1.2315,-.8691,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9605,-3.007,0;-2.9605,-3.0055,0;-3.4598,-3.5063,0;-2.4612,-2.5048,0;-2.4627,-1.5048,0;-1.9619,-2.0041,0;-4.4612,-2.5077,0;-4.4627,-1.5077,0;-4.9619,-2.0084,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-1.9834,.4289,0;-3.8968,-.7569,0;2.1662,.2456,0;-.433,3.2604,0;-.7315,-.8683,0;

Duplicates DB00871_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00871_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00871_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00871_s0_p0.sdf

Formula	C₁₂H₁₉NO₃
MW	225.29
InChIKey	XWTYSIMOBUGWOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
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	0.43
logP	1.9102
PSA	72.72
MR	63.4905
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.27457
PM7_Total_Energy_ev	-2802.82981
PM7_Electronic_Energy_ev	-17728.08786
PM7_Dipole_Debye	3.63159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.398
PM7_COSMO_Area_square_ang	270.81
PM7_COSMO_Volue_cubic_ang	290.64
PM7_Electron_Affinity_ev	0.398
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	2.497038942307692
OPENEYE_Name	5-[(1~{R})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)C(CNC(C)(C)C)O
Canonical_SMILES	O[C@H](c1cc(O)cc(c1)O)CNC(C)(C)C
InChI	1/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
InChI_3D	1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/t11-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,10,4,5,6,11,12,13,14,15,16/E:(1,2,3)(4,5)(9,10)(14,15)/rA:35cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s4s10;s7s8s9;s10s12;s5;s6;s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s14;s15;s16;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.4605,-3.0063,0;-2.4619,-2.0048,0;-4.4619,-2.0077,0;-2.5981,-.505,0;-1.7328,-.0038,0;-3.4619,-2.0063,0;-3.4634,-1.0063,0;1.7328,-.0038,0;0,3.0104,0;-1.2315,-.8691,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9605,-3.007,0;-2.9605,-3.0055,0;-3.4598,-3.5063,0;-2.4612,-2.5048,0;-2.4627,-1.5048,0;-1.9619,-2.0041,0;-4.4612,-2.5077,0;-4.4627,-1.5077,0;-4.9619,-2.0084,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-1.9834,.4289,0;-3.8968,-.7569,0;2.1662,.2456,0;-.433,3.2604,0;-.7315,-.8683,0;
Duplicates	DB00871_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00871_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00871_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00871_s0_p0.sdf