CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13251_s0_p0 (10979)

Formula C₈H₁₁NO₂

MW 153.18

InChIKey QHGUCRYDKWKLMG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 -0.5

logP 1.0846

PSA 66.48

MR 42.1072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.00704

PM7_Total_Energy_ev -1907.81439

PM7_Electronic_Energy_ev -9653.68145

PM7_Dipole_Debye 2.83888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 188.83

PM7_COSMO_Volue_cubic_ang 189.69

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 9.074

PM7_Global_Hardness_ev 4.537

PM7_Global_Softness_ev 0.22040996253030637

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -1.13425

PM7_Electrophilicity_ev 2.590159135992947

OPENEYE_Name 4-[(1~{S})-2-amino-1-hydroxy-ethyl]phenol

SMILES c1cc(ccc1C(CN)O)O

Canonical_SMILES NC[C@H](c1ccc(cc1)O)O

InChI 1/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2

InChI_3D 1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,9,10,11/E:(1,2)(3,4)/rA:22cCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;s6;s8;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;0,-3,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;-.5,-1,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;1.25,-1.433,0;

Duplicates DB13251_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13251_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13251_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13251_s0_p0.sdf

Formula	C₈H₁₁NO₂
MW	153.18
InChIKey	QHGUCRYDKWKLMG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	-0.5
logP	1.0846
PSA	66.48
MR	42.1072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.00704
PM7_Total_Energy_ev	-1907.81439
PM7_Electronic_Energy_ev	-9653.68145
PM7_Dipole_Debye	2.83888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	188.83
PM7_COSMO_Volue_cubic_ang	189.69
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	9.074
PM7_Global_Hardness_ev	4.537
PM7_Global_Softness_ev	0.22040996253030637
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-1.13425
PM7_Electrophilicity_ev	2.590159135992947
OPENEYE_Name	4-[(1~{S})-2-amino-1-hydroxy-ethyl]phenol
SMILES	c1cc(ccc1C(CN)O)O
Canonical_SMILES	NC[C@H](c1ccc(cc1)O)O
InChI	1/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
InChI_3D	1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,9,10,11/E:(1,2)(3,4)/rA:22cCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;s6;s8;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;0,-3,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;-.5,-1,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;1.25,-1.433,0;
Duplicates	DB13251_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13251_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13251_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13251_s0_p0.sdf