CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189864_s0 (103982)

Formula C₉H₉NO

MW 147.18

InChIKey HILDHWAXSORHRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.63368

PSA 44.02

MR 41.9328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.40323

PM7_Total_Energy_ev -1707.70635

PM7_Electronic_Energy_ev -8519.82707

PM7_Dipole_Debye 5.46621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.188

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 190.34

PM7_COSMO_Volue_cubic_ang 191.44

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 10.188

PM7_Energy_Gap_ev 9.77

PM7_Global_Hardness_ev 4.885

PM7_Global_Softness_ev 0.2047082906857728

PM7_Chemical_Potential_ev -5.303

PM7_Electronigativity_ev 5.303

PM7_Back_Donation_Energy_ev -1.22125

PM7_Electrophilicity_ev 2.8783837256908904

OPENEYE_Name (3~{R})-3-hydroxy-3-phenyl-propanenitrile

SMILES C(#N)CC(c1ccccc1)O

Canonical_SMILES O[C@@H](c1ccccc1)CC#N

InChI 1/C9H9NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6H2

InChI_3D 1S/C9H9NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6H2/t9-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,8,1,7,9,10,11/E:(2,3)(4,5)/rA:20cCCCCCCCCCNOHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1;s7s8;t1;s9;s2;s3;s4;s5;s6;s8;s8;s9;s11;/rC:0,5.0104,0;;-.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;0,6.0104,0;-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;-1.25,3.4434,0;

Duplicates ChEBI189864_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189864_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189864_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189864_s0.sdf

Formula	C₉H₉NO
MW	147.18
InChIKey	HILDHWAXSORHRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.63368
PSA	44.02
MR	41.9328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.40323
PM7_Total_Energy_ev	-1707.70635
PM7_Electronic_Energy_ev	-8519.82707
PM7_Dipole_Debye	5.46621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.188
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	190.34
PM7_COSMO_Volue_cubic_ang	191.44
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	10.188
PM7_Energy_Gap_ev	9.77
PM7_Global_Hardness_ev	4.885
PM7_Global_Softness_ev	0.2047082906857728
PM7_Chemical_Potential_ev	-5.303
PM7_Electronigativity_ev	5.303
PM7_Back_Donation_Energy_ev	-1.22125
PM7_Electrophilicity_ev	2.8783837256908904
OPENEYE_Name	(3~{R})-3-hydroxy-3-phenyl-propanenitrile
SMILES	C(#N)CC(c1ccccc1)O
Canonical_SMILES	O[C@@H](c1ccccc1)CC#N
InChI	1/C9H9NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6H2
InChI_3D	1S/C9H9NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6H2/t9-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,8,1,7,9,10,11/E:(2,3)(4,5)/rA:20cCCCCCCCCCNOHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1;s7s8;t1;s9;s2;s3;s4;s5;s6;s8;s8;s9;s11;/rC:0,5.0104,0;;-.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;0,6.0104,0;-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;-1.25,3.4434,0;
Duplicates	ChEBI189864_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189864_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189864_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189864_s0.sdf