CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34291_t1 (10835)

Formula C₉H₉NO

MW 147.18

InChIKey IAWMAMCZVQRUEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 2

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 1.76

logP 1.9202

PSA 29.43

MR 43.805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.51354

PM7_Total_Energy_ev -1706.14675

PM7_Electronic_Energy_ev -8702.36114

PM7_Dipole_Debye 2.01838

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 180.52

PM7_COSMO_Volue_cubic_ang 180.85

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 8.765

PM7_Global_Hardness_ev 4.3825

PM7_Global_Softness_ev 0.22818026240730177

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -1.095625

PM7_Electrophilicity_ev 3.0347753850541928

OPENEYE_Name 2-nitrosoindane

SMILES c1ccc2c(c1)CC(C2)N=O

Canonical_SMILES O=NC1Cc2c(C1)cccc2

InChI 1/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6H2

InChI_3D 1S/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6H2

AuxInfo 1/0/N:1,2,3,4,8,9,5,6,7,10,11/E:(1,2)(3,4)(5,6)(7,8)/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6s7;s7;d10;s1;s2;s3;s4;s7;s8;s8;s9;s9;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;4.5862,.6675,0;5.5373,.3585,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.6574,-.8382,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;

Duplicates ChEBI34291_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34291_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34291_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34291_t1.sdf

Formula	C₉H₉NO
MW	147.18
InChIKey	IAWMAMCZVQRUEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	2
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	1.76
logP	1.9202
PSA	29.43
MR	43.805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.51354
PM7_Total_Energy_ev	-1706.14675
PM7_Electronic_Energy_ev	-8702.36114
PM7_Dipole_Debye	2.01838
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	180.52
PM7_COSMO_Volue_cubic_ang	180.85
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	8.765
PM7_Global_Hardness_ev	4.3825
PM7_Global_Softness_ev	0.22818026240730177
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-1.095625
PM7_Electrophilicity_ev	3.0347753850541928
OPENEYE_Name	2-nitrosoindane
SMILES	c1ccc2c(c1)CC(C2)N=O
Canonical_SMILES	O=NC1Cc2c(C1)cccc2
InChI	1/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6H2
InChI_3D	1S/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6H2
AuxInfo	1/0/N:1,2,3,4,8,9,5,6,7,10,11/E:(1,2)(3,4)(5,6)(7,8)/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6s7;s7;d10;s1;s2;s3;s4;s7;s8;s8;s9;s9;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;4.5862,.6675,0;5.5373,.3585,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.6574,-.8382,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;
Duplicates	ChEBI34291_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34291_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34291_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34291_t1.sdf