CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28735_t0 (8377)

Formula C₈H₇NO₃

MW 165.15

InChIKey YQYGPGKTNQNXMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 2.212

PSA 66.73

MR 43.878

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.83668

PM7_Total_Energy_ev -2146.0273

PM7_Electronic_Energy_ev -10248.33457

PM7_Dipole_Debye 4.19837

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.809

PM7_LUMO_Energy_ev -1.871

PM7_COSMO_Area_square_ang 188.92

PM7_COSMO_Volue_cubic_ang 188.17

PM7_Electron_Affinity_ev 1.871

PM7_Ionization_Energy_ev 10.809

PM7_Energy_Gap_ev 8.938

PM7_Global_Hardness_ev 4.469

PM7_Global_Softness_ev 0.22376370552696354

PM7_Chemical_Potential_ev -6.34

PM7_Electronigativity_ev 6.34

PM7_Back_Donation_Energy_ev -1.11725

PM7_Electrophilicity_ev 4.497158200939808

OPENEYE_Name 1-(4-nitrophenyl)ethanone

SMILES c1cc(ccc1C(=O)C)[N+](=O)[O-]

Canonical_SMILES CC(=O)c1ccc(cc1)[N](=O)O

InChI 1/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3

InChI_3D 1S/C8H8NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)

AuxInfo 1/0/N:8,1,2,3,4,7,5,6,9,11,10,12/E:(2,3)(4,5)(11,12)/CRV:9.5/rA:19nCCCCCCCCN+O-OOHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s6;s9;d7;d9;s1;s2;s3;s4;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;-.866,3.5104,0;-.866,-1.5,0;.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;

Duplicates ChEBI28735_t0;ChEBI28735_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28735_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28735_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28735_t0.sdf

Formula	C₈H₇NO₃
MW	165.15
InChIKey	YQYGPGKTNQNXMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	2.212
PSA	66.73
MR	43.878
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.83668
PM7_Total_Energy_ev	-2146.0273
PM7_Electronic_Energy_ev	-10248.33457
PM7_Dipole_Debye	4.19837
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.809
PM7_LUMO_Energy_ev	-1.871
PM7_COSMO_Area_square_ang	188.92
PM7_COSMO_Volue_cubic_ang	188.17
PM7_Electron_Affinity_ev	1.871
PM7_Ionization_Energy_ev	10.809
PM7_Energy_Gap_ev	8.938
PM7_Global_Hardness_ev	4.469
PM7_Global_Softness_ev	0.22376370552696354
PM7_Chemical_Potential_ev	-6.34
PM7_Electronigativity_ev	6.34
PM7_Back_Donation_Energy_ev	-1.11725
PM7_Electrophilicity_ev	4.497158200939808
OPENEYE_Name	1-(4-nitrophenyl)ethanone
SMILES	c1cc(ccc1C(=O)C)[N+](=O)[O-]
Canonical_SMILES	CC(=O)c1ccc(cc1)[N](=O)O
InChI	1/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3
InChI_3D	1S/C8H8NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)
AuxInfo	1/0/N:8,1,2,3,4,7,5,6,9,11,10,12/E:(2,3)(4,5)(11,12)/CRV:9.5/rA:19nCCCCCCCCN+O-OOHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s6;s9;d7;d9;s1;s2;s3;s4;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;-.866,3.5104,0;-.866,-1.5,0;.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;
Duplicates	ChEBI28735_t0;ChEBI28735_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28735_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28735_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28735_t0.sdf