CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00221_s0_p0 (158)

Formula C₁₃H₂₁NO₃

MW 239.31

InChIKey HUYWAWARQUIQLE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

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 1.29

logP 2.2987

PSA 72.72

MR 68.2595

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.01697

PM7_Total_Energy_ev -2952.51988

PM7_Electronic_Energy_ev -19991.42817

PM7_Dipole_Debye 0.68312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 278.41

PM7_COSMO_Volue_cubic_ang 315.45

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 2.4856416001877055

OPENEYE_Name 4-[(1~{S},2~{S})-1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol

SMILES c1cc(c(cc1C(C(CC)NC(C)C)O)O)O

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

InChI 1/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3

InChI_3D 1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/t10-,13-/m0/s1

AuxInfo 1/0/N:7,8,9,10,1,2,3,12,4,13,5,6,11,14,15,16,17/E:(2,3)/rA:38cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s7;s4;s8s9;s10s11;s12s13;s5;s6;s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.8855,2.2162,0;3.7454,-2.0157,0;4.7469,-1.0171,0;3.3843,1.3509,0;2.3818,-.3797,0;3.7469,-1.0157,0;2.883,.4856,0;3.7483,-.0157,0;-1.735,2.0001,0;0,3.0104,0;1.8805,-1.245,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.4529,2.4668,0;4.3182,1.9656,0;4.1362,2.6489,0;4.2454,-2.0164,0;3.2454,-2.0149,0;3.7447,-2.5157,0;4.7476,-.5171,0;4.7462,-1.5171,0;5.2469,-1.0178,0;3.8169,1.1003,0;2.9516,1.6015,0;2.8144,-.6303,0;3.2469,-1.0149,0;2.4504,.7362,0;4.1817,.2337,0;-2.1673,1.7489,0;-.433,3.2604,0;2.1299,-1.6784,0;

Duplicates DB00221_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00221_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00221_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00221_s0_p0.sdf

Formula	C₁₃H₂₁NO₃
MW	239.31
InChIKey	HUYWAWARQUIQLE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
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	1.29
logP	2.2987
PSA	72.72
MR	68.2595
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.01697
PM7_Total_Energy_ev	-2952.51988
PM7_Electronic_Energy_ev	-19991.42817
PM7_Dipole_Debye	0.68312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	278.41
PM7_COSMO_Volue_cubic_ang	315.45
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	2.4856416001877055
OPENEYE_Name	4-[(1~{S},2~{S})-1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C(C(CC)NC(C)C)O)O)O
Canonical_SMILES	CC[C@@H]([C@H](c1ccc(c(c1)O)O)O)NC(C)C
InChI	1/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3
InChI_3D	1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/t10-,13-/m0/s1
AuxInfo	1/0/N:7,8,9,10,1,2,3,12,4,13,5,6,11,14,15,16,17/E:(2,3)/rA:38cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s7;s4;s8s9;s10s11;s12s13;s5;s6;s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.8855,2.2162,0;3.7454,-2.0157,0;4.7469,-1.0171,0;3.3843,1.3509,0;2.3818,-.3797,0;3.7469,-1.0157,0;2.883,.4856,0;3.7483,-.0157,0;-1.735,2.0001,0;0,3.0104,0;1.8805,-1.245,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.4529,2.4668,0;4.3182,1.9656,0;4.1362,2.6489,0;4.2454,-2.0164,0;3.2454,-2.0149,0;3.7447,-2.5157,0;4.7476,-.5171,0;4.7462,-1.5171,0;5.2469,-1.0178,0;3.8169,1.1003,0;2.9516,1.6015,0;2.8144,-.6303,0;3.2469,-1.0149,0;2.4504,.7362,0;4.1817,.2337,0;-2.1673,1.7489,0;-.433,3.2604,0;2.1299,-1.6784,0;
Duplicates	DB00221_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00221_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00221_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00221_s0_p0.sdf