CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111741_s0_t0 (12815)

Formula C₁₈H₁₉NO₃

MW 297.35

InChIKey CDDFPFXOLVHRBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.0623

PSA 58.89

MR 86.6865

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.58773

PM7_Total_Energy_ev -3537.22419

PM7_Electronic_Energy_ev -25776.54223

PM7_Dipole_Debye 4.37097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 327.78

PM7_COSMO_Volue_cubic_ang 378.05

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 2.3832681120307067

OPENEYE_Name ~{N}-[(2~{S})-2-benzyl-3-methoxy-3-oxo-propyl]-1-phenyl-methanimine oxide

SMILES c1ccc(cc1)C=[N+](CC(C(=O)OC)Cc2ccccc2)[O-]

Canonical_SMILES COC(=O)[C@H](C/[N](=C/c1ccccc1)/O)Cc1ccccc1

InChI 1/C18H19NO3/c1-22-18(20)17(12-15-8-4-2-5-9-15)14-19(21)13-16-10-6-3-7-11-16/h2-11,13,17H,12,14H2,1H3

InChI_3D 1S/C18H20NO3/c1-22-18(20)17(12-15-8-4-2-5-9-15)14-19(21)13-16-10-6-3-7-11-16/h2-11,13,17,21H,12,14H2,1H3/b19-13-/t17-/m0/s1

AuxInfo 1/0/N:15,2,1,5,6,3,4,9,10,7,8,16,13,17,12,11,18,14,19,21,20,22/E:(4,5)(6,7)(8,9)(10,11)/CRV:19.5/rA:41cCCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;s12;;s14s16s17;w13s17;s19;d14;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s15;s15;s16;s16;s17;s17;s18;/rC:;-.866,9.5208,0;-.8675,.4975,0;.8675,.4975,0;.0015,9.0233,0;-1.7335,9.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,8.0181,0;-1.7335,8.0181,0;0,2.0104,0;-.866,7.5104,0;0,3.0104,0;-1.866,5.5104,0;-3.366,4.6444,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,3.5104,0;-1.7321,3.0104,0;-2.366,6.3764,0;-2.366,4.6444,0;0,-.5,0;-.866,10.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,9.2739,0;-2.1662,9.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,7.7694,0;-2.1673,7.7694,0;.433,3.2604,0;-3.366,4.1444,0;-3.366,5.1444,0;-3.866,4.6444,0;-.366,6.5104,0;-1.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-.366,5.5104,0;

Duplicates CHEMBL111741_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111741_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111741_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111741_s0_t0.sdf

Formula	C₁₈H₁₉NO₃
MW	297.35
InChIKey	CDDFPFXOLVHRBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.0623
PSA	58.89
MR	86.6865
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.58773
PM7_Total_Energy_ev	-3537.22419
PM7_Electronic_Energy_ev	-25776.54223
PM7_Dipole_Debye	4.37097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	327.78
PM7_COSMO_Volue_cubic_ang	378.05
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	2.3832681120307067
OPENEYE_Name	~{N}-[(2~{S})-2-benzyl-3-methoxy-3-oxo-propyl]-1-phenyl-methanimine oxide
SMILES	c1ccc(cc1)C=[N+](CC(C(=O)OC)Cc2ccccc2)[O-]
Canonical_SMILES	COC(=O)[C@H](C/[N](=C/c1ccccc1)/O)Cc1ccccc1
InChI	1/C18H19NO3/c1-22-18(20)17(12-15-8-4-2-5-9-15)14-19(21)13-16-10-6-3-7-11-16/h2-11,13,17H,12,14H2,1H3
InChI_3D	1S/C18H20NO3/c1-22-18(20)17(12-15-8-4-2-5-9-15)14-19(21)13-16-10-6-3-7-11-16/h2-11,13,17,21H,12,14H2,1H3/b19-13-/t17-/m0/s1
AuxInfo	1/0/N:15,2,1,5,6,3,4,9,10,7,8,16,13,17,12,11,18,14,19,21,20,22/E:(4,5)(6,7)(8,9)(10,11)/CRV:19.5/rA:41cCCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;s12;;s14s16s17;w13s17;s19;d14;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s15;s15;s16;s16;s17;s17;s18;/rC:;-.866,9.5208,0;-.8675,.4975,0;.8675,.4975,0;.0015,9.0233,0;-1.7335,9.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,8.0181,0;-1.7335,8.0181,0;0,2.0104,0;-.866,7.5104,0;0,3.0104,0;-1.866,5.5104,0;-3.366,4.6444,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,3.5104,0;-1.7321,3.0104,0;-2.366,6.3764,0;-2.366,4.6444,0;0,-.5,0;-.866,10.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,9.2739,0;-2.1662,9.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,7.7694,0;-2.1673,7.7694,0;.433,3.2604,0;-3.366,4.1444,0;-3.366,5.1444,0;-3.866,4.6444,0;-.366,6.5104,0;-1.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-.366,5.5104,0;
Duplicates	CHEMBL111741_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111741_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111741_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111741_s0_t0.sdf