CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194998_p0 (108201)

Formula C₉H₁₃NO

MW 151.21

InChIKey XNIOWJUQPMKCIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 1.1594

PSA 32.26

MR 44.9855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.3682

PM7_Total_Energy_ev -1761.91944

PM7_Electronic_Energy_ev -9148.32376

PM7_Dipole_Debye 1.26949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev 0.134

PM7_COSMO_Area_square_ang 204.97

PM7_COSMO_Volue_cubic_ang 201.52

PM7_Electron_Affinity_ev -0.134

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 9.402

PM7_Global_Hardness_ev 4.701

PM7_Global_Softness_ev 0.21272069772388855

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.17525

PM7_Electrophilicity_ev 2.218409806424165

OPENEYE_Name 2-(benzylamino)ethanol

SMILES c1ccc(cc1)CNCCO

Canonical_SMILES OCCNCc1ccccc1

InChI 1/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2

InChI_3D 1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2

AuxInfo 1/0/N:1,2,3,4,5,8,9,7,6,10,11/E:(2,3)(4,5)/rA:24nCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7s8;s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,4.0104,0;-2.5981,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;.433,4.2604,0;-3.0311,5.2604,0;

Duplicates ChEBI194998_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194998_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194998_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194998_p0.sdf

Formula	C₉H₁₃NO
MW	151.21
InChIKey	XNIOWJUQPMKCIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	1.1594
PSA	32.26
MR	44.9855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.3682
PM7_Total_Energy_ev	-1761.91944
PM7_Electronic_Energy_ev	-9148.32376
PM7_Dipole_Debye	1.26949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	0.134
PM7_COSMO_Area_square_ang	204.97
PM7_COSMO_Volue_cubic_ang	201.52
PM7_Electron_Affinity_ev	-0.134
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	9.402
PM7_Global_Hardness_ev	4.701
PM7_Global_Softness_ev	0.21272069772388855
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.17525
PM7_Electrophilicity_ev	2.218409806424165
OPENEYE_Name	2-(benzylamino)ethanol
SMILES	c1ccc(cc1)CNCCO
Canonical_SMILES	OCCNCc1ccccc1
InChI	1/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChI_3D	1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
AuxInfo	1/0/N:1,2,3,4,5,8,9,7,6,10,11/E:(2,3)(4,5)/rA:24nCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7s8;s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,4.0104,0;-2.5981,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;.433,4.2604,0;-3.0311,5.2604,0;
Duplicates	ChEBI194998_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194998_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194998_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194998_p0.sdf