CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183749_t0 (98530)

Formula C₁₁H₁₅NO₃

MW 209.24

InChIKey KQFAQLJBMSIBCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.1835

PSA 62.05

MR 58.7585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.47309

PM7_Total_Energy_ev -2624.19627

PM7_Electronic_Energy_ev -15823.34729

PM7_Dipole_Debye 2.79275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev 0.131

PM7_COSMO_Area_square_ang 239.62

PM7_COSMO_Volue_cubic_ang 266.99

PM7_Electron_Affinity_ev -0.131

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 8.635

PM7_Global_Hardness_ev 4.3175

PM7_Global_Softness_ev 0.23161551823972207

PM7_Chemical_Potential_ev -4.1865

PM7_Electronigativity_ev 4.1865

PM7_Back_Donation_Energy_ev -1.079375

PM7_Electrophilicity_ev 2.029737376954256

OPENEYE_Name 4-(4-hydroxy-3-methoxy-phenyl)butan-2-one oxime

SMILES c1cc(c(cc1CCC(=NO)C)OC)O

Canonical_SMILES O/N=C(/CCc1ccc(c(c1)OC)O)C

InChI 1/C11H15NO3/c1-8(12-14)3-4-9-5-6-10(13)11(7-9)15-2/h5-7,13-14H,3-4H2,1-2H3

InChI_3D 1S/C11H15NO3/c1-8(12-14)3-4-9-5-6-10(13)11(7-9)15-2/h5-7,13-14H,3-4H2,1-2H3/b12-8+

AuxInfo 1/0/N:8,9,11,10,1,2,3,7,4,5,6,12,13,14,15/rA:30nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4;s7s10;w7;s5;s12;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;3.4619,-2.0063,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;-1.735,2.0001,0;4.3316,.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-2.1673,1.7489,0;4.765,.7418,0;

Duplicates ChEBI183749_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183749_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183749_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183749_t0.sdf

Formula	C₁₁H₁₅NO₃
MW	209.24
InChIKey	KQFAQLJBMSIBCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.1835
PSA	62.05
MR	58.7585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.47309
PM7_Total_Energy_ev	-2624.19627
PM7_Electronic_Energy_ev	-15823.34729
PM7_Dipole_Debye	2.79275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	0.131
PM7_COSMO_Area_square_ang	239.62
PM7_COSMO_Volue_cubic_ang	266.99
PM7_Electron_Affinity_ev	-0.131
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	8.635
PM7_Global_Hardness_ev	4.3175
PM7_Global_Softness_ev	0.23161551823972207
PM7_Chemical_Potential_ev	-4.1865
PM7_Electronigativity_ev	4.1865
PM7_Back_Donation_Energy_ev	-1.079375
PM7_Electrophilicity_ev	2.029737376954256
OPENEYE_Name	4-(4-hydroxy-3-methoxy-phenyl)butan-2-one oxime
SMILES	c1cc(c(cc1CCC(=NO)C)OC)O
Canonical_SMILES	O/N=C(/CCc1ccc(c(c1)OC)O)C
InChI	1/C11H15NO3/c1-8(12-14)3-4-9-5-6-10(13)11(7-9)15-2/h5-7,13-14H,3-4H2,1-2H3
InChI_3D	1S/C11H15NO3/c1-8(12-14)3-4-9-5-6-10(13)11(7-9)15-2/h5-7,13-14H,3-4H2,1-2H3/b12-8+
AuxInfo	1/0/N:8,9,11,10,1,2,3,7,4,5,6,12,13,14,15/rA:30nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4;s7s10;w7;s5;s12;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;3.4619,-2.0063,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;-1.735,2.0001,0;4.3316,.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-2.1673,1.7489,0;4.765,.7418,0;
Duplicates	ChEBI183749_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183749_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183749_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183749_t0.sdf