CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34291_t0 (10834)

Formula C₉H₉NO

MW 147.18

InChIKey UJLFLOAXKVGYIA-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 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 1.6154

PSA 32.59

MR 43.4815

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.72672

PM7_Total_Energy_ev -1707.13177

PM7_Electronic_Energy_ev -8689.77571

PM7_Dipole_Debye 1.12091

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev 0.063

PM7_COSMO_Area_square_ang 179.8

PM7_COSMO_Volue_cubic_ang 178.63

PM7_Electron_Affinity_ev -0.063

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 9.553

PM7_Global_Hardness_ev 4.7765

PM7_Global_Softness_ev 0.20935831675913325

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -1.194125

PM7_Electrophilicity_ev 2.3256654715796086

OPENEYE_Name indan-2-one oxime

SMILES c1ccc2c(c1)CC(=NO)C2

Canonical_SMILES ON=C1Cc2c(C1)cccc2

InChI 1/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,11H,5-6H2

InChI_3D 1S/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,11H,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;d7;s10;s1;s2;s3;s4;s8;s8;s9;s9;s11;/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;4.2858,-.5035,0;4.7857,.3625,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.2857,.3625,0;

Duplicates ChEBI34291_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34291_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34291_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34291_t0.sdf

Formula	C₉H₉NO
MW	147.18
InChIKey	UJLFLOAXKVGYIA-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	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	1.6154
PSA	32.59
MR	43.4815
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.72672
PM7_Total_Energy_ev	-1707.13177
PM7_Electronic_Energy_ev	-8689.77571
PM7_Dipole_Debye	1.12091
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	0.063
PM7_COSMO_Area_square_ang	179.8
PM7_COSMO_Volue_cubic_ang	178.63
PM7_Electron_Affinity_ev	-0.063
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	9.553
PM7_Global_Hardness_ev	4.7765
PM7_Global_Softness_ev	0.20935831675913325
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-1.194125
PM7_Electrophilicity_ev	2.3256654715796086
OPENEYE_Name	indan-2-one oxime
SMILES	c1ccc2c(c1)CC(=NO)C2
Canonical_SMILES	ON=C1Cc2c(C1)cccc2
InChI	1/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,11H,5-6H2
InChI_3D	1S/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,11H,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;d7;s10;s1;s2;s3;s4;s8;s8;s9;s9;s11;/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;4.2858,-.5035,0;4.7857,.3625,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;5.2857,.3625,0;
Duplicates	ChEBI34291_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34291_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34291_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34291_t0.sdf