CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15665_t1 (5070)

Formula C₈H₉NO₂

MW 151.16

InChIKey YOZKAFQRQBZTCZ-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 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.7011

PSA 49.66

MR 42.976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.12658

PM7_Total_Energy_ev -1878.66559

PM7_Electronic_Energy_ev -9030.31439

PM7_Dipole_Debye 3.44364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 186.68

PM7_COSMO_Volue_cubic_ang 186.89

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 2.8898334510357815

OPENEYE_Name 4-(2-nitrosoethyl)phenol

SMILES c1cc(ccc1CCN=O)O

Canonical_SMILES O=NCCc1ccc(cc1)O

InChI 1/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,10H,5-6H2

InChI_3D 1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,10H,5-6H2

AuxInfo 1/0/N:1,2,3,4,8,7,5,6,9,10,11/E:(1,2)(3,4)/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;s6;d9;s1;s2;s3;s4;s7;s7;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;0,-3,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;

Duplicates ChEBI15665_t1;ChEBI15666_t1;ChEBI15667_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15665_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15665_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15665_t1.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	YOZKAFQRQBZTCZ-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	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.7011
PSA	49.66
MR	42.976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.12658
PM7_Total_Energy_ev	-1878.66559
PM7_Electronic_Energy_ev	-9030.31439
PM7_Dipole_Debye	3.44364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	186.68
PM7_COSMO_Volue_cubic_ang	186.89
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	2.8898334510357815
OPENEYE_Name	4-(2-nitrosoethyl)phenol
SMILES	c1cc(ccc1CCN=O)O
Canonical_SMILES	O=NCCc1ccc(cc1)O
InChI	1/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,10H,5-6H2
InChI_3D	1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,10H,5-6H2
AuxInfo	1/0/N:1,2,3,4,8,7,5,6,9,10,11/E:(1,2)(3,4)/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;s6;d9;s1;s2;s3;s4;s7;s7;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;0,-3,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;
Duplicates	ChEBI15665_t1;ChEBI15666_t1;ChEBI15667_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15665_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15665_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15665_t1.sdf