CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110107_s0_t0 (10899)

Formula C₁₇H₁₇NO₃

MW 283.33

InChIKey KIJCPLXKVFIVBD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

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 3.53

logP 2.8147

PSA 58.89

MR 81.8795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.24235

PM7_Total_Energy_ev -3387.11137

PM7_Electronic_Energy_ev -24110.75724

PM7_Dipole_Debye 3.75158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.35

PM7_COSMO_Area_square_ang 308.62

PM7_COSMO_Volue_cubic_ang 350.82

PM7_Electron_Affinity_ev 0.35

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 2.4402554806070826

OPENEYE_Name ~{N}-[(1~{R})-1-benzyl-2-methoxy-2-oxo-ethyl]-1-phenyl-methanimine oxide

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

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

InChI 1/C17H17NO3/c1-21-17(19)16(12-14-8-4-2-5-9-14)18(20)13-15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3

InChI_3D 1S/C17H18NO3/c1-21-17(19)16(12-14-8-4-2-5-9-14)18(20)13-15-10-6-3-7-11-15/h2-11,13,16,20H,12H2,1H3/b18-13-/t16-/m1/s1

AuxInfo 1/0/N:15,2,1,5,6,3,4,9,10,7,8,16,13,12,11,17,14,18,20,19,21/E:(4,5)(6,7)(8,9)(10,11)/CRV:18.5/rA:38cCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;s12;s14s16;w13s17;s18;d14;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s15;s15;s16;s16;s17;/rC:;.866,8.5208,0;-.8675,.4975,0;.8675,.4975,0;-.0015,8.0233,0;1.7335,8.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,7.0181,0;1.7335,7.0181,0;0,2.0104,0;.866,6.5104,0;0,3.0104,0;1.866,4.5104,0;3.366,5.3764,0;.866,5.5104,0;.866,4.5104,0;.866,3.5104,0;1.7321,3.0104,0;2.366,3.6444,0;2.366,5.3764,0;0,-.5,0;.866,9.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,8.2739,0;2.1662,8.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,6.7694,0;2.1673,6.7694,0;-.433,3.2604,0;3.366,5.8764,0;3.366,4.8764,0;3.866,5.3764,0;.366,5.5104,0;1.366,5.5104,0;.366,4.5104,0;

Duplicates CHEMBL110107_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110107_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110107_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110107_s0_t0.sdf

Formula	C₁₇H₁₇NO₃
MW	283.33
InChIKey	KIJCPLXKVFIVBD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
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	3.53
logP	2.8147
PSA	58.89
MR	81.8795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.24235
PM7_Total_Energy_ev	-3387.11137
PM7_Electronic_Energy_ev	-24110.75724
PM7_Dipole_Debye	3.75158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.35
PM7_COSMO_Area_square_ang	308.62
PM7_COSMO_Volue_cubic_ang	350.82
PM7_Electron_Affinity_ev	0.35
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	2.4402554806070826
OPENEYE_Name	~{N}-[(1~{R})-1-benzyl-2-methoxy-2-oxo-ethyl]-1-phenyl-methanimine oxide
SMILES	c1ccc(cc1)C=[N+](C(C(=O)OC)Cc2ccccc2)[O-]
Canonical_SMILES	COC(=O)[C@H](/[N](=C/c1ccccc1)/O)Cc1ccccc1
InChI	1/C17H17NO3/c1-21-17(19)16(12-14-8-4-2-5-9-14)18(20)13-15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3
InChI_3D	1S/C17H18NO3/c1-21-17(19)16(12-14-8-4-2-5-9-14)18(20)13-15-10-6-3-7-11-15/h2-11,13,16,20H,12H2,1H3/b18-13-/t16-/m1/s1
AuxInfo	1/0/N:15,2,1,5,6,3,4,9,10,7,8,16,13,12,11,17,14,18,20,19,21/E:(4,5)(6,7)(8,9)(10,11)/CRV:18.5/rA:38cCCCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;s12;s14s16;w13s17;s18;d14;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s15;s15;s16;s16;s17;/rC:;.866,8.5208,0;-.8675,.4975,0;.8675,.4975,0;-.0015,8.0233,0;1.7335,8.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,7.0181,0;1.7335,7.0181,0;0,2.0104,0;.866,6.5104,0;0,3.0104,0;1.866,4.5104,0;3.366,5.3764,0;.866,5.5104,0;.866,4.5104,0;.866,3.5104,0;1.7321,3.0104,0;2.366,3.6444,0;2.366,5.3764,0;0,-.5,0;.866,9.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,8.2739,0;2.1662,8.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,6.7694,0;2.1673,6.7694,0;-.433,3.2604,0;3.366,5.8764,0;3.366,4.8764,0;3.866,5.3764,0;.366,5.5104,0;1.366,5.5104,0;.366,4.5104,0;
Duplicates	CHEMBL110107_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110107_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110107_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110107_s0_t0.sdf