CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180555_p0 (96367)

Formula C₈H₁₁NO

MW 137.18

InChIKey IJXJGQCXFSSHNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.379

PSA 46.25

MR 40.0842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.63884

PM7_Total_Energy_ev -1612.1705

PM7_Electronic_Energy_ev -8185.96017

PM7_Dipole_Debye 1.87896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.557

PM7_LUMO_Energy_ev 0.069

PM7_COSMO_Area_square_ang 178.94

PM7_COSMO_Volue_cubic_ang 180.39

PM7_Electron_Affinity_ev -0.069

PM7_Ionization_Energy_ev 9.557

PM7_Energy_Gap_ev 9.626

PM7_Global_Hardness_ev 4.813

PM7_Global_Softness_ev 0.2077706212341575

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.20325

PM7_Electrophilicity_ev 2.337994597963848

OPENEYE_Name (2~{R})-2-amino-2-phenyl-ethanol

SMILES c1ccc(cc1)C(CO)N

Canonical_SMILES OC[C@@H](c1ccccc1)N

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

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

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,10/E:(2,3)(4,5)/rA:21cCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;s7;s1;s2;s3;s4;s5;s7;s7;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;0,3.7604,0;-1,3.7604,0;0,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.7604,0;.5,4.7604,0;.5,3.7604,0;-1.25,3.3274,0;-1.25,4.1934,0;-.433,6.0104,0;

Duplicates ChEBI180555_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180555_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180555_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180555_p0.sdf

Formula	C₈H₁₁NO
MW	137.18
InChIKey	IJXJGQCXFSSHNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.379
PSA	46.25
MR	40.0842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.63884
PM7_Total_Energy_ev	-1612.1705
PM7_Electronic_Energy_ev	-8185.96017
PM7_Dipole_Debye	1.87896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.557
PM7_LUMO_Energy_ev	0.069
PM7_COSMO_Area_square_ang	178.94
PM7_COSMO_Volue_cubic_ang	180.39
PM7_Electron_Affinity_ev	-0.069
PM7_Ionization_Energy_ev	9.557
PM7_Energy_Gap_ev	9.626
PM7_Global_Hardness_ev	4.813
PM7_Global_Softness_ev	0.2077706212341575
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.20325
PM7_Electrophilicity_ev	2.337994597963848
OPENEYE_Name	(2~{R})-2-amino-2-phenyl-ethanol
SMILES	c1ccc(cc1)C(CO)N
Canonical_SMILES	OC[C@@H](c1ccccc1)N
InChI	1/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
InChI_3D	1S/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,10/E:(2,3)(4,5)/rA:21cCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;s7;s1;s2;s3;s4;s5;s7;s7;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;0,3.7604,0;-1,3.7604,0;0,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.7604,0;.5,4.7604,0;.5,3.7604,0;-1.25,3.3274,0;-1.25,4.1934,0;-.433,6.0104,0;
Duplicates	ChEBI180555_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180555_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180555_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180555_p0.sdf