CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184351 (99086)

Formula C₉H₉NO

MW 147.18

InChIKey WKUNJVDLRFNPBI-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 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.84838

PSA 44.02

MR 42.794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.85925

PM7_Total_Energy_ev -1707.98334

PM7_Electronic_Energy_ev -8364.03328

PM7_Dipole_Debye 2.36071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 192.2

PM7_COSMO_Volue_cubic_ang 190.85

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 9.219

PM7_Global_Hardness_ev 4.6095

PM7_Global_Softness_ev 0.21694326933506888

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -1.152375

PM7_Electrophilicity_ev 2.5900729200564054

OPENEYE_Name 3-(3-hydroxyphenyl)propanenitrile

SMILES C(#N)CCc1cccc(c1)O

Canonical_SMILES N#CCCc1cccc(c1)O

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

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

AuxInfo 1/0/N:2,8,3,9,4,1,5,6,7,10,11/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;s1;s6s8;t1;s7;s2;s3;s4;s5;s8;s8;s9;s9;s11;/rC:3.4634,-1.0063,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;4.3287,-1.5075,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;1.4822,-.4364,0;-.433,3.2604,0;

Duplicates ChEBI184351

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184351.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184351.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184351.sdf

Formula	C₉H₉NO
MW	147.18
InChIKey	WKUNJVDLRFNPBI-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	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.84838
PSA	44.02
MR	42.794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.85925
PM7_Total_Energy_ev	-1707.98334
PM7_Electronic_Energy_ev	-8364.03328
PM7_Dipole_Debye	2.36071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	192.2
PM7_COSMO_Volue_cubic_ang	190.85
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	9.219
PM7_Global_Hardness_ev	4.6095
PM7_Global_Softness_ev	0.21694326933506888
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-1.152375
PM7_Electrophilicity_ev	2.5900729200564054
OPENEYE_Name	3-(3-hydroxyphenyl)propanenitrile
SMILES	C(#N)CCc1cccc(c1)O
Canonical_SMILES	N#CCCc1cccc(c1)O
InChI	1/C9H9NO/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7,11H,2,4H2
InChI_3D	1S/C9H9NO/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7,11H,2,4H2
AuxInfo	1/0/N:2,8,3,9,4,1,5,6,7,10,11/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;s1;s6s8;t1;s7;s2;s3;s4;s5;s8;s8;s9;s9;s11;/rC:3.4634,-1.0063,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;4.3287,-1.5075,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;1.4822,-.4364,0;-.433,3.2604,0;
Duplicates	ChEBI184351
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184351.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184351.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184351.sdf