CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192602 (2535006)

Formula C₁₇H₁₇NO₄

MW 299.33

InChIKey STZYISHCGHRHAU-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 7

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 2.57

logP 2.736

PSA 64.63

MR 83.0132

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.28119

PM7_Total_Energy_ev -3684.78874

PM7_Electronic_Energy_ev -25104.84752

PM7_Dipole_Debye 6.19144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 334.3

PM7_COSMO_Volue_cubic_ang 357.45

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 2.7702857142857145

OPENEYE_Name methyl 3-[[2-(4-methoxyphenyl)acetyl]amino]benzoate

SMILES c1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC)C(=O)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)Nc1cccc(c1)C(=O)OC

InChI 1/C17H17NO4/c1-21-15-8-6-12(7-9-15)10-16(19)18-14-5-3-4-13(11-14)17(20)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H17NO4/c1-21-15-8-6-12(7-9-15)10-16(19)18-14-5-3-4-13(11-14)17(20)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)

AuxInfo 1/1/N:15,16,1,2,5,3,4,6,7,17,8,10,9,11,12,14,13,18,20,19,21,22/E:(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;s9;;;;s10s14;s11s14;d13;d14;s12s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;;.0015,6.0079,0;-1.7335,6.0079,0;-.8675,1.5027,0;.0015,7.0131,0;-1.7335,7.0131,0;.8675,1.5027,0;.8675,.4975,0;-.866,5.5104,0;0,2.0104,0;-.866,7.5208,0;1.7328,-.0038,0;-.866,3.5104,0;0,9.0208,0;.8646,-1.5025,0;-.866,4.5104,0;0,3.0104,0;2.5995,.495,0;-1.7321,3.0104,0;-.866,8.5208,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;.4341,5.7573,0;-2.1662,5.7573,0;-1.3012,1.7514,0;.4352,7.2618,0;-2.1673,7.2618,0;1.3012,1.7514,0;.25,8.5878,0;-.25,9.4538,0;.433,9.2708,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-.366,4.5104,0;-1.366,4.5104,0;.433,3.2604,0;

Duplicates CHEMBL5192602

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192602.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192602.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192602.sdf

Formula	C₁₇H₁₇NO₄
MW	299.33
InChIKey	STZYISHCGHRHAU-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	7
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	2.57
logP	2.736
PSA	64.63
MR	83.0132
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.28119
PM7_Total_Energy_ev	-3684.78874
PM7_Electronic_Energy_ev	-25104.84752
PM7_Dipole_Debye	6.19144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	334.3
PM7_COSMO_Volue_cubic_ang	357.45
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	2.7702857142857145
OPENEYE_Name	methyl 3-[[2-(4-methoxyphenyl)acetyl]amino]benzoate
SMILES	c1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC)C(=O)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)Nc1cccc(c1)C(=O)OC
InChI	1/C17H17NO4/c1-21-15-8-6-12(7-9-15)10-16(19)18-14-5-3-4-13(11-14)17(20)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H17NO4/c1-21-15-8-6-12(7-9-15)10-16(19)18-14-5-3-4-13(11-14)17(20)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)
AuxInfo	1/1/N:15,16,1,2,5,3,4,6,7,17,8,10,9,11,12,14,13,18,20,19,21,22/E:(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;s9;;;;s10s14;s11s14;d13;d14;s12s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;;.0015,6.0079,0;-1.7335,6.0079,0;-.8675,1.5027,0;.0015,7.0131,0;-1.7335,7.0131,0;.8675,1.5027,0;.8675,.4975,0;-.866,5.5104,0;0,2.0104,0;-.866,7.5208,0;1.7328,-.0038,0;-.866,3.5104,0;0,9.0208,0;.8646,-1.5025,0;-.866,4.5104,0;0,3.0104,0;2.5995,.495,0;-1.7321,3.0104,0;-.866,8.5208,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;.4341,5.7573,0;-2.1662,5.7573,0;-1.3012,1.7514,0;.4352,7.2618,0;-2.1673,7.2618,0;1.3012,1.7514,0;.25,8.5878,0;-.25,9.4538,0;.433,9.2708,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-.366,4.5104,0;-1.366,4.5104,0;.433,3.2604,0;
Duplicates	CHEMBL5192602
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192602.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192602.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192602.sdf