CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180615_t0 (96414)

Formula C₁₀H₁₁NO₃

MW 193.2

InChIKey OHIFAOJHDDQCEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 1.8079

PSA 51.05

MR 51.4995

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.4231

PM7_Total_Energy_ev -2446.76975

PM7_Electronic_Energy_ev -13478.98285

PM7_Dipole_Debye 1.41988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.145

PM7_COSMO_Area_square_ang 218.08

PM7_COSMO_Volue_cubic_ang 226.69

PM7_Electron_Affinity_ev 0.145

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 2.3324056064073226

OPENEYE_Name 1-(1,3-benzodioxol-5-yl)propan-2-one oxime

SMILES c1cc2c(cc1CC(=NO)C)OCO2

Canonical_SMILES O/N=C(/Cc1ccc2c(c1)OCO2)C

InChI 1/C10H11NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,12H,4,6H2,1H3

InChI_3D 1S/C10H11NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,12H,4,6H2,1H3/b11-7+

AuxInfo 1/0/N:9,1,2,10,3,8,7,4,5,6,11,14,12,13/rA:25nCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s4s7;w7;s5s8;s6s8;s11;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s14;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.7306,-2.0082,0;3.2858,-.5036,0;-1.7292,-3.0082,0;-.8653,-1.507,0;-2.5974,-1.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5988,-.5094,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.2292,-3.0089,0;-1.2292,-3.0075,0;-1.7285,-3.5082,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-3.0321,-.26,0;

Duplicates ChEBI180615_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180615_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180615_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180615_t0.sdf

Formula	C₁₀H₁₁NO₃
MW	193.2
InChIKey	OHIFAOJHDDQCEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	1.8079
PSA	51.05
MR	51.4995
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.4231
PM7_Total_Energy_ev	-2446.76975
PM7_Electronic_Energy_ev	-13478.98285
PM7_Dipole_Debye	1.41988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.145
PM7_COSMO_Area_square_ang	218.08
PM7_COSMO_Volue_cubic_ang	226.69
PM7_Electron_Affinity_ev	0.145
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	2.3324056064073226
OPENEYE_Name	1-(1,3-benzodioxol-5-yl)propan-2-one oxime
SMILES	c1cc2c(cc1CC(=NO)C)OCO2
Canonical_SMILES	O/N=C(/Cc1ccc2c(c1)OCO2)C
InChI	1/C10H11NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,12H,4,6H2,1H3
InChI_3D	1S/C10H11NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,12H,4,6H2,1H3/b11-7+
AuxInfo	1/0/N:9,1,2,10,3,8,7,4,5,6,11,14,12,13/rA:25nCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s4s7;w7;s5s8;s6s8;s11;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s14;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.7306,-2.0082,0;3.2858,-.5036,0;-1.7292,-3.0082,0;-.8653,-1.507,0;-2.5974,-1.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5988,-.5094,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.2292,-3.0089,0;-1.2292,-3.0075,0;-1.7285,-3.5082,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-3.0321,-.26,0;
Duplicates	ChEBI180615_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180615_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180615_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180615_t0.sdf