CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190976 (2533245)

Formula C₁₈H₁₇NO₆

MW 343.34

InChIKey SWIHFZORLKHTGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.8322

PSA 75.25

MR 89.0052

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.70848

PM7_Total_Energy_ev -4397.10138

PM7_Electronic_Energy_ev -32112.25761

PM7_Dipole_Debye 3.18136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.907

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 342.1

PM7_COSMO_Volue_cubic_ang 370.28

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 7.907

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -4.2175

PM7_Electronigativity_ev 4.2175

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 2.4105307290960836

OPENEYE_Name methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate

SMILES c1cc2c(cc1Nc3cc4c(cc3C(=O)OC)OCCO4)OCCO2

Canonical_SMILES COC(=O)c1cc2OCCOc2cc1Nc1ccc2c(c1)OCCO2

InChI 1/C18H17NO6/c1-21-18(20)12-9-16-17(25-7-6-24-16)10-13(12)19-11-2-3-14-15(8-11)23-5-4-22-14/h2-3,8-10,19H,4-7H2,1H3

InChI_3D 1S/C18H17NO6/c1-21-18(20)12-9-16-17(25-7-6-24-16)10-13(12)19-11-2-3-14-15(8-11)23-5-4-22-14/h2-3,8-10,19H,4-7H2,1H3

AuxInfo 1/0/N:18,1,2,14,16,15,17,4,3,5,7,6,8,9,11,10,12,13,19,20,25,21,23,22,24/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;d5s6;s2;s3;s4d9;s5d10;s6;;;s14;s15;;s7s8;d13;s9s14;s10s15;s11s16;s12s17;s13s18;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;/rC:;.8679,.5078,0;-3.4767,-1.0133,0;.8679,-1.5035,0;-1.7349,-.0076,0;-2.603,-1.511,0;0,-1.0057,0;-1.732,-1.0082,0;1.7358,0,0;-3.4709,-.0078,0;1.7371,-1.0057,0;-2.6006,.4962,0;-2.6001,-2.511,0;3.4735,.0022,0;-4.3417,1.496,0;3.4748,-1.0035,0;-3.4714,2,0;-3.4618,-4.0135,0;-.8653,-1.5069,0;-1.7326,-3.0085,0;2.6012,.5067,0;-4.3424,.4883,0;2.6038,-1.5046,0;-2.6019,1.4962,0;-3.4647,-3.0135,0;-.4337,.2487,0;.8679,1.0078,0;-3.9097,-1.2633,0;.8677,-2.0035,0;-1.3018,.2422,0;3.6445,.472,0;3.966,-.0843,0;-4.8341,1.4092,0;-4.513,1.9658,0;3.9672,-.9165,0;3.6455,-1.4734,0;-3.7929,2.3829,0;-3.1497,2.3828,0;-3.9618,-4.015,0;-2.9618,-4.0121,0;-3.4604,-4.5135,0;-.8646,-2.0069,0;

Duplicates CHEMBL5190976

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190976.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190976.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190976.sdf

Formula	C₁₈H₁₇NO₆
MW	343.34
InChIKey	SWIHFZORLKHTGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.8322
PSA	75.25
MR	89.0052
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.70848
PM7_Total_Energy_ev	-4397.10138
PM7_Electronic_Energy_ev	-32112.25761
PM7_Dipole_Debye	3.18136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.907
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	342.1
PM7_COSMO_Volue_cubic_ang	370.28
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	7.907
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-4.2175
PM7_Electronigativity_ev	4.2175
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	2.4105307290960836
OPENEYE_Name	methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILES	c1cc2c(cc1Nc3cc4c(cc3C(=O)OC)OCCO4)OCCO2
Canonical_SMILES	COC(=O)c1cc2OCCOc2cc1Nc1ccc2c(c1)OCCO2
InChI	1/C18H17NO6/c1-21-18(20)12-9-16-17(25-7-6-24-16)10-13(12)19-11-2-3-14-15(8-11)23-5-4-22-14/h2-3,8-10,19H,4-7H2,1H3
InChI_3D	1S/C18H17NO6/c1-21-18(20)12-9-16-17(25-7-6-24-16)10-13(12)19-11-2-3-14-15(8-11)23-5-4-22-14/h2-3,8-10,19H,4-7H2,1H3
AuxInfo	1/0/N:18,1,2,14,16,15,17,4,3,5,7,6,8,9,11,10,12,13,19,20,25,21,23,22,24/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;d5s6;s2;s3;s4d9;s5d10;s6;;;s14;s15;;s7s8;d13;s9s14;s10s15;s11s16;s12s17;s13s18;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;/rC:;.8679,.5078,0;-3.4767,-1.0133,0;.8679,-1.5035,0;-1.7349,-.0076,0;-2.603,-1.511,0;0,-1.0057,0;-1.732,-1.0082,0;1.7358,0,0;-3.4709,-.0078,0;1.7371,-1.0057,0;-2.6006,.4962,0;-2.6001,-2.511,0;3.4735,.0022,0;-4.3417,1.496,0;3.4748,-1.0035,0;-3.4714,2,0;-3.4618,-4.0135,0;-.8653,-1.5069,0;-1.7326,-3.0085,0;2.6012,.5067,0;-4.3424,.4883,0;2.6038,-1.5046,0;-2.6019,1.4962,0;-3.4647,-3.0135,0;-.4337,.2487,0;.8679,1.0078,0;-3.9097,-1.2633,0;.8677,-2.0035,0;-1.3018,.2422,0;3.6445,.472,0;3.966,-.0843,0;-4.8341,1.4092,0;-4.513,1.9658,0;3.9672,-.9165,0;3.6455,-1.4734,0;-3.7929,2.3829,0;-3.1497,2.3828,0;-3.9618,-4.015,0;-2.9618,-4.0121,0;-3.4604,-4.5135,0;-.8646,-2.0069,0;
Duplicates	CHEMBL5190976
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190976.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190976.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190976.sdf