CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16343_s0_p0 (5569)

Formula C₈H₁₁NO

MW 137.18

InChIKey ULSIYEODSMZIPX-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 -22.4448

PM7_Total_Energy_ev -1612.38384

PM7_Electronic_Energy_ev -8163.38035

PM7_Dipole_Debye 3.54612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 179.15

PM7_COSMO_Volue_cubic_ang 178.74

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 9.365

PM7_Global_Hardness_ev 4.6825

PM7_Global_Softness_ev 0.21356113187399894

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -1.170625

PM7_Electrophilicity_ev 2.5831972504004272

OPENEYE_Name (1~{S})-2-amino-1-phenyl-ethanol

SMILES c1ccc(cc1)C(CN)O

Canonical_SMILES NC[C@H](c1ccccc1)O

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

InChI_3D 1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/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;s7;s8;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;0,4.0104,0;0,3.0104,0;0,5.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.433,5.2604,0;.433,5.2604,0;-1.25,3.4434,0;

Duplicates ChEBI16343_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16343_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16343_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16343_s0_p0.sdf

Formula	C₈H₁₁NO
MW	137.18
InChIKey	ULSIYEODSMZIPX-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	-22.4448
PM7_Total_Energy_ev	-1612.38384
PM7_Electronic_Energy_ev	-8163.38035
PM7_Dipole_Debye	3.54612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	179.15
PM7_COSMO_Volue_cubic_ang	178.74
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	9.365
PM7_Global_Hardness_ev	4.6825
PM7_Global_Softness_ev	0.21356113187399894
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-1.170625
PM7_Electrophilicity_ev	2.5831972504004272
OPENEYE_Name	(1~{S})-2-amino-1-phenyl-ethanol
SMILES	c1ccc(cc1)C(CN)O
Canonical_SMILES	NC[C@H](c1ccccc1)O
InChI	1/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
InChI_3D	1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/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;s7;s8;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;0,4.0104,0;0,3.0104,0;0,5.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.433,5.2604,0;.433,5.2604,0;-1.25,3.4434,0;
Duplicates	ChEBI16343_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16343_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16343_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16343_s0_p0.sdf