CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47791_s0_t1 (13821)

Formula C₈H₉NO

MW 135.17

InChIKey FNSHODRMJOOVIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 1.9955

PSA 29.43

MR 40.953

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.63131

PM7_Total_Energy_ev -1583.40342

PM7_Electronic_Energy_ev -7529.60856

PM7_Dipole_Debye 2.21832

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 177.51

PM7_COSMO_Volue_cubic_ang 175.73

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 8.966

PM7_Global_Hardness_ev 4.483

PM7_Global_Softness_ev 0.2230649118893598

PM7_Chemical_Potential_ev -5.13

PM7_Electronigativity_ev 5.13

PM7_Back_Donation_Energy_ev -1.12075

PM7_Electrophilicity_ev 2.9351884898505465

OPENEYE_Name 2-nitrosoethylbenzene

SMILES c1ccc(cc1)CCN=O

Canonical_SMILES O=NCCc1ccccc1

InChI 1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

InChI_3D 1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

AuxInfo 1/0/N:1,2,3,4,5,8,7,6,9,10/E:(2,3)(4,5)/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;d9;s1;s2;s3;s4;s5;s7;s7;s8;s8;/rC:;-.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;0,5.0104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI47791_s0_t1;ChEBI47793_t1;ChEBI50723_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47791_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47791_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47791_s0_t1.sdf

Formula	C₈H₉NO
MW	135.17
InChIKey	FNSHODRMJOOVIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	1.9955
PSA	29.43
MR	40.953
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.63131
PM7_Total_Energy_ev	-1583.40342
PM7_Electronic_Energy_ev	-7529.60856
PM7_Dipole_Debye	2.21832
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	177.51
PM7_COSMO_Volue_cubic_ang	175.73
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	8.966
PM7_Global_Hardness_ev	4.483
PM7_Global_Softness_ev	0.2230649118893598
PM7_Chemical_Potential_ev	-5.13
PM7_Electronigativity_ev	5.13
PM7_Back_Donation_Energy_ev	-1.12075
PM7_Electrophilicity_ev	2.9351884898505465
OPENEYE_Name	2-nitrosoethylbenzene
SMILES	c1ccc(cc1)CCN=O
Canonical_SMILES	O=NCCc1ccccc1
InChI	1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChI_3D	1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
AuxInfo	1/0/N:1,2,3,4,5,8,7,6,9,10/E:(2,3)(4,5)/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;d9;s1;s2;s3;s4;s5;s7;s7;s8;s8;/rC:;-.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;0,5.0104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI47791_s0_t1;ChEBI47793_t1;ChEBI50723_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47791_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47791_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47791_s0_t1.sdf