CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180555_p7 (96368)

Formula C₈H₁₂NO

MW 138.19

InChIKey IJXJGQCXFSSHNL-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 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP -0.0381

PSA 47.87

MR 41.3419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.72422

PM7_Total_Energy_ev -1619.34876

PM7_Electronic_Energy_ev -8399.22715

PM7_Dipole_Debye 6.00049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.527

PM7_LUMO_Energy_ev -4.158

PM7_COSMO_Area_square_ang 180.35

PM7_COSMO_Volue_cubic_ang 180.46

PM7_Electron_Affinity_ev 4.158

PM7_Ionization_Energy_ev 13.527

PM7_Energy_Gap_ev 9.369

PM7_Global_Hardness_ev 4.6845

PM7_Global_Softness_ev 0.21346995410395986

PM7_Chemical_Potential_ev -8.8425

PM7_Electronigativity_ev 8.8425

PM7_Back_Donation_Energy_ev -1.171125

PM7_Electrophilicity_ev 8.345587175792508

OPENEYE_Name [(1~{R})-2-hydroxy-1-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(CO)[NH3+]

Canonical_SMILES OC[C@@H](c1ccccc1)[NH3+]

InChI 1/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1/fC8H12NO/h9H/q+1

InChI_3D 1S/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10/E:(2,3)(4,5)/F:m/E:m/rA:22cCCCCCCCCN+OHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;s7;s1;s2;s3;s4;s5;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;1,3.7604,0;0,3.7604,0;-1,3.7604,0;2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,4.2604,0;1,3.2604,0;0,4.2604,0;-1,3.2604,0;-1,4.2604,0;2.25,4.1934,0;-1.5,3.7604,0;

Duplicates ChEBI180555_p7;ChEBI195474_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180555_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180555_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180555_p7.sdf

Formula	C₈H₁₂NO
MW	138.19
InChIKey	IJXJGQCXFSSHNL-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	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	-0.0381
PSA	47.87
MR	41.3419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.72422
PM7_Total_Energy_ev	-1619.34876
PM7_Electronic_Energy_ev	-8399.22715
PM7_Dipole_Debye	6.00049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.527
PM7_LUMO_Energy_ev	-4.158
PM7_COSMO_Area_square_ang	180.35
PM7_COSMO_Volue_cubic_ang	180.46
PM7_Electron_Affinity_ev	4.158
PM7_Ionization_Energy_ev	13.527
PM7_Energy_Gap_ev	9.369
PM7_Global_Hardness_ev	4.6845
PM7_Global_Softness_ev	0.21346995410395986
PM7_Chemical_Potential_ev	-8.8425
PM7_Electronigativity_ev	8.8425
PM7_Back_Donation_Energy_ev	-1.171125
PM7_Electrophilicity_ev	8.345587175792508
OPENEYE_Name	[(1~{R})-2-hydroxy-1-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(CO)[NH3+]
Canonical_SMILES	OC[C@@H](c1ccccc1)[NH3+]
InChI	1/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1/fC8H12NO/h9H/q+1
InChI_3D	1S/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10/E:(2,3)(4,5)/F:m/E:m/rA:22cCCCCCCCCN+OHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;s7;s1;s2;s3;s4;s5;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;1,3.7604,0;0,3.7604,0;-1,3.7604,0;2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,4.2604,0;1,3.2604,0;0,4.2604,0;-1,3.2604,0;-1,4.2604,0;2.25,4.1934,0;-1.5,3.7604,0;
Duplicates	ChEBI180555_p7;ChEBI195474_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180555_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180555_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180555_p7.sdf