CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI581_s0_p7 (144)

Formula C₈H₁₂NO

MW 138.19

InChIKey CDQPLIAKRDYOCB-XQEPWGGWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 0.6951

PSA 47.87

MR 42.2031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.10504

PM7_Total_Energy_ev -1619.57054

PM7_Electronic_Energy_ev -8373.60798

PM7_Dipole_Debye 10.89425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.863

PM7_LUMO_Energy_ev -4.05

PM7_COSMO_Area_square_ang 180.7

PM7_COSMO_Volue_cubic_ang 181.4

PM7_Electron_Affinity_ev 4.05

PM7_Ionization_Energy_ev 12.863

PM7_Energy_Gap_ev 8.813

PM7_Global_Hardness_ev 4.4065

PM7_Global_Softness_ev 0.22693747872461137

PM7_Chemical_Potential_ev -8.4565

PM7_Electronigativity_ev 8.4565

PM7_Back_Donation_Energy_ev -1.101625

PM7_Electrophilicity_ev 8.11442099739022

OPENEYE_Name [(1~{R})-1-(4-hydroxyphenyl)ethyl]ammonium

SMILES c1cc(ccc1C(C)[NH3+])O

Canonical_SMILES C[C@H](c1ccc(cc1)O)[NH3+]

InChI 1/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3/p+1/fC8H12NO/h9H/q+1

InChI_3D 1S/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3/p+1/t6-/m1/s1

AuxInfo 1/1/N:7,1,2,3,4,8,5,6,9,10/E:(2,3)(4,5)/F:m/E:m/rA:22cCCCCCCCCN+OHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s9;s9;s10;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-1,0;-1,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;0,-1.5,0;-1,-1.5,0;-1.5,-1,0;-.433,3.2604,0;-1,-.5,0;

Duplicates ChEBI581_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI581_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI581_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI581_s0_p7.sdf

Formula	C₈H₁₂NO
MW	138.19
InChIKey	CDQPLIAKRDYOCB-XQEPWGGWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	0.6951
PSA	47.87
MR	42.2031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.10504
PM7_Total_Energy_ev	-1619.57054
PM7_Electronic_Energy_ev	-8373.60798
PM7_Dipole_Debye	10.89425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.863
PM7_LUMO_Energy_ev	-4.05
PM7_COSMO_Area_square_ang	180.7
PM7_COSMO_Volue_cubic_ang	181.4
PM7_Electron_Affinity_ev	4.05
PM7_Ionization_Energy_ev	12.863
PM7_Energy_Gap_ev	8.813
PM7_Global_Hardness_ev	4.4065
PM7_Global_Softness_ev	0.22693747872461137
PM7_Chemical_Potential_ev	-8.4565
PM7_Electronigativity_ev	8.4565
PM7_Back_Donation_Energy_ev	-1.101625
PM7_Electrophilicity_ev	8.11442099739022
OPENEYE_Name	[(1~{R})-1-(4-hydroxyphenyl)ethyl]ammonium
SMILES	c1cc(ccc1C(C)[NH3+])O
Canonical_SMILES	C[C@H](c1ccc(cc1)O)[NH3+]
InChI	1/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3/p+1/fC8H12NO/h9H/q+1
InChI_3D	1S/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3/p+1/t6-/m1/s1
AuxInfo	1/1/N:7,1,2,3,4,8,5,6,9,10/E:(2,3)(4,5)/F:m/E:m/rA:22cCCCCCCCCN+OHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s9;s9;s10;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-1,0;-1,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;0,-1.5,0;-1,-1.5,0;-1.5,-1,0;-.433,3.2604,0;-1,-.5,0;
Duplicates	ChEBI581_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI581_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI581_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI581_s0_p7.sdf