CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13378_s0_p0 (11119)

Formula C₈H₁₁NO₂

MW 153.18

InChIKey LRCXRAABFLIVAI-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 -65.09668

PM7_Total_Energy_ev -1907.70526

PM7_Electronic_Energy_ev -9690.81526

PM7_Dipole_Debye 3.87921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.015

PM7_COSMO_Area_square_ang 187.97

PM7_COSMO_Volue_cubic_ang 188.81

PM7_Electron_Affinity_ev 0.015

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 9.242

PM7_Global_Hardness_ev 4.621

PM7_Global_Softness_ev 0.21640337589266392

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -1.15525

PM7_Electrophilicity_ev 2.325524345379788

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

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

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

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

InChI_3D 1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/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/rA:22cCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5s7;s7;s6;s8;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;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;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;3.4627,-1.5063,0;-.433,3.2604,0;2.7341,.8608,0;

Duplicates DB13378_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13378_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13378_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13378_s0_p0.sdf

Formula	C₈H₁₁NO₂
MW	153.18
InChIKey	LRCXRAABFLIVAI-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	-65.09668
PM7_Total_Energy_ev	-1907.70526
PM7_Electronic_Energy_ev	-9690.81526
PM7_Dipole_Debye	3.87921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.015
PM7_COSMO_Area_square_ang	187.97
PM7_COSMO_Volue_cubic_ang	188.81
PM7_Electron_Affinity_ev	0.015
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	9.242
PM7_Global_Hardness_ev	4.621
PM7_Global_Softness_ev	0.21640337589266392
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-1.15525
PM7_Electrophilicity_ev	2.325524345379788
OPENEYE_Name	3-[(1~{S})-2-amino-1-hydroxy-ethyl]phenol
SMILES	c1cc(cc(c1)O)C(CN)O
Canonical_SMILES	NC[C@H](c1cccc(c1)O)O
InChI	1/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2
InChI_3D	1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/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/rA:22cCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5s7;s7;s6;s8;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;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;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;3.4627,-1.5063,0;-.433,3.2604,0;2.7341,.8608,0;
Duplicates	DB13378_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13378_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13378_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13378_s0_p0.sdf