CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103240 (3342)

Formula C₁₇H₁₇NO₄

MW 299.33

InChIKey STICGTUXBDFNAJ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.0471

PSA 64.63

MR 80.8837

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.80857

PM7_Total_Energy_ev -3684.65007

PM7_Electronic_Energy_ev -26316.89664

PM7_Dipole_Debye 3.64802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 314.88

PM7_COSMO_Volue_cubic_ang 372.22

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 9.636

PM7_Global_Hardness_ev 4.818

PM7_Global_Softness_ev 0.20755500207555003

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -1.2045

PM7_Electrophilicity_ev 2.569590701535907

OPENEYE_Name benzyl 2-(benzyloxycarbonylamino)acetate

SMILES c1ccc(cc1)COC(=O)CNC(=O)OCc2ccccc2

Canonical_SMILES O=C(OCc1ccccc1)CNC(=O)OCc1ccccc1

InChI 1/C17H17NO4/c19-16(21-12-14-7-3-1-4-8-14)11-18-17(20)22-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)/f/h18H

InChI_3D 1S/C17H17NO4/c19-16(21-12-14-7-3-1-4-8-14)11-18-17(20)22-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,17,15,16,11,12,13,14,18,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13;s14s17;d13;d14;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;/rC:;3.4731,10.0156,0;-.8675,.4975,0;.8675,.4975,0;3.476,9.0156,0;2.6085,10.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,8.513,0;1.738,10.0155,0;0,2.0104,0;1.732,9.0104,0;-.866,4.5104,0;0,7.0104,0;0,3.0104,0;.866,8.5104,0;-.866,5.5104,0;-.866,6.5104,0;-1.7321,4.0104,0;.866,6.5104,0;0,4.0104,0;0,8.0104,0;0,-.5,0;3.9061,10.2656,0;-1.3001,.2469,0;1.3001,.2469,0;3.9094,8.7662,0;2.6092,11.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,8.013,0;1.3057,10.2668,0;-.5,3.0104,0;.5,3.0104,0;1.116,8.0774,0;.616,8.9434,0;-1.366,5.5104,0;-.366,5.5104,0;-1.299,6.7604,0;

Duplicates CHEMBL103240

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103240.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103240.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103240.sdf

Formula	C₁₇H₁₇NO₄
MW	299.33
InChIKey	STICGTUXBDFNAJ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.0471
PSA	64.63
MR	80.8837
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.80857
PM7_Total_Energy_ev	-3684.65007
PM7_Electronic_Energy_ev	-26316.89664
PM7_Dipole_Debye	3.64802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	314.88
PM7_COSMO_Volue_cubic_ang	372.22
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	9.636
PM7_Global_Hardness_ev	4.818
PM7_Global_Softness_ev	0.20755500207555003
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-1.2045
PM7_Electrophilicity_ev	2.569590701535907
OPENEYE_Name	benzyl 2-(benzyloxycarbonylamino)acetate
SMILES	c1ccc(cc1)COC(=O)CNC(=O)OCc2ccccc2
Canonical_SMILES	O=C(OCc1ccccc1)CNC(=O)OCc1ccccc1
InChI	1/C17H17NO4/c19-16(21-12-14-7-3-1-4-8-14)11-18-17(20)22-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)/f/h18H
InChI_3D	1S/C17H17NO4/c19-16(21-12-14-7-3-1-4-8-14)11-18-17(20)22-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,17,15,16,11,12,13,14,18,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13;s14s17;d13;d14;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;/rC:;3.4731,10.0156,0;-.8675,.4975,0;.8675,.4975,0;3.476,9.0156,0;2.6085,10.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,8.513,0;1.738,10.0155,0;0,2.0104,0;1.732,9.0104,0;-.866,4.5104,0;0,7.0104,0;0,3.0104,0;.866,8.5104,0;-.866,5.5104,0;-.866,6.5104,0;-1.7321,4.0104,0;.866,6.5104,0;0,4.0104,0;0,8.0104,0;0,-.5,0;3.9061,10.2656,0;-1.3001,.2469,0;1.3001,.2469,0;3.9094,8.7662,0;2.6092,11.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,8.013,0;1.3057,10.2668,0;-.5,3.0104,0;.5,3.0104,0;1.116,8.0774,0;.616,8.9434,0;-1.366,5.5104,0;-.366,5.5104,0;-1.299,6.7604,0;
Duplicates	CHEMBL103240
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103240.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103240.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103240.sdf