CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193721_p0 (107031)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey JAYBQRKXEFDRER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

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 0.03

logP 1.4731

PSA 66.48

MR 46.9142

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.88493

PM7_Total_Energy_ev -2057.66455

PM7_Electronic_Energy_ev -11257.21135

PM7_Dipole_Debye 1.27016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.07

PM7_COSMO_Area_square_ang 201.76

PM7_COSMO_Volue_cubic_ang 214.22

PM7_Electron_Affinity_ev 0.07

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 9.047

PM7_Global_Hardness_ev 4.5235

PM7_Global_Softness_ev 0.22106775726760253

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.130875

PM7_Electrophilicity_ev 2.3322916160053055

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

SMILES c1cc(ccc1C(C(C)N)O)O

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

InChI 1/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3

InChI_3D 1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1

AuxInfo 1/0/N:7,1,2,3,4,9,5,6,8,10,11,12/E:(2,3)(4,5)/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s6;s8;s1;s2;s3;s4;s7;s7;s7;s8;s9;s10;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-2,0;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;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-.5,-1,0;.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;1.25,-1.433,0;

Duplicates ChEBI193721_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193721_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193721_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193721_p0.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	JAYBQRKXEFDRER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
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	0.03
logP	1.4731
PSA	66.48
MR	46.9142
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.88493
PM7_Total_Energy_ev	-2057.66455
PM7_Electronic_Energy_ev	-11257.21135
PM7_Dipole_Debye	1.27016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.07
PM7_COSMO_Area_square_ang	201.76
PM7_COSMO_Volue_cubic_ang	214.22
PM7_Electron_Affinity_ev	0.07
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	9.047
PM7_Global_Hardness_ev	4.5235
PM7_Global_Softness_ev	0.22106775726760253
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.130875
PM7_Electrophilicity_ev	2.3322916160053055
OPENEYE_Name	4-[(1~{R},2~{S})-2-amino-1-hydroxy-propyl]phenol
SMILES	c1cc(ccc1C(C(C)N)O)O
Canonical_SMILES	O[C@H](c1ccc(cc1)O)[C@@H](N)C
InChI	1/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3
InChI_3D	1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,9,5,6,8,10,11,12/E:(2,3)(4,5)/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s6;s8;s1;s2;s3;s4;s7;s7;s7;s8;s9;s10;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-2,0;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;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-.5,-1,0;.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;1.25,-1.433,0;
Duplicates	ChEBI193721_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193721_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193721_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193721_p0.sdf