CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196688 (2539499)

Formula C₁₇H₁₇NO₅

MW 315.33

InChIKey LOUKGCAMIVJIRR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.0696

PSA 66.02

MR 84.6272

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.48821

PM7_Total_Energy_ev -3979.07939

PM7_Electronic_Energy_ev -28029.59712

PM7_Dipole_Debye 3.73672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.874

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 330.77

PM7_COSMO_Volue_cubic_ang 354.76

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 7.874

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -4.193

PM7_Electronigativity_ev 4.193

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 2.388107715294757

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

SMILES c1cc(ccc1Nc2cc3c(cc2C(=O)OC)OCCO3)OC

Canonical_SMILES COC(=O)c1cc2OCCOc2cc1Nc1ccc(cc1)OC

InChI 1/C17H17NO5/c1-20-12-5-3-11(4-6-12)18-14-10-16-15(22-7-8-23-16)9-13(14)17(19)21-2/h3-6,9-10,18H,7-8H2,1-2H3

InChI_3D 1S/C17H17NO5/c1-20-12-5-3-11(4-6-12)18-14-10-16-15(22-7-8-23-16)9-13(14)17(19)21-2/h3-6,9-10,18H,7-8H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,14,15,5,6,8,12,7,9,10,11,13,18,19,22,23,20,21/E:(3,4)(5,6)/rA:40nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s5;s6d10;s3d4;s7;;s14;;;s8s9;d13;s10s14;s11s15;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:.0054,-3.7532,0;-1.7296,-3.7557,0;.0068,-4.7584,0;-1.7282,-4.7609,0;.8679,.5078,0;.8679,-1.5035,0;;-.8628,-3.2569,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-.86,-5.2673,0;-.8675,.4975,0;3.4735,.0022,0;3.4748,-1.0035,0;.0082,-6.7661,0;-2.5995,.4925,0;-.8653,-1.5069,0;-.8704,1.4975,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8586,-6.2673,0;-1.732,-.005,0;.4377,-3.502,0;-2.1626,-3.5056,0;.4409,-5.0065,0;-2.1616,-5.0102,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;.2576,-6.3327,0;-.2412,-7.1995,0;.4415,-7.0155,0;-2.8483,.0587,0;-3.0332,.7412,0;-2.3508,.9262,0;-1.2987,-1.2575,0;

Duplicates CHEMBL5196688

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196688.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196688.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196688.sdf

Formula	C₁₇H₁₇NO₅
MW	315.33
InChIKey	LOUKGCAMIVJIRR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.0696
PSA	66.02
MR	84.6272
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.48821
PM7_Total_Energy_ev	-3979.07939
PM7_Electronic_Energy_ev	-28029.59712
PM7_Dipole_Debye	3.73672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.874
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	330.77
PM7_COSMO_Volue_cubic_ang	354.76
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	7.874
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-4.193
PM7_Electronigativity_ev	4.193
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	2.388107715294757
OPENEYE_Name	methyl 6-(4-methoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILES	c1cc(ccc1Nc2cc3c(cc2C(=O)OC)OCCO3)OC
Canonical_SMILES	COC(=O)c1cc2OCCOc2cc1Nc1ccc(cc1)OC
InChI	1/C17H17NO5/c1-20-12-5-3-11(4-6-12)18-14-10-16-15(22-7-8-23-16)9-13(14)17(19)21-2/h3-6,9-10,18H,7-8H2,1-2H3
InChI_3D	1S/C17H17NO5/c1-20-12-5-3-11(4-6-12)18-14-10-16-15(22-7-8-23-16)9-13(14)17(19)21-2/h3-6,9-10,18H,7-8H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,14,15,5,6,8,12,7,9,10,11,13,18,19,22,23,20,21/E:(3,4)(5,6)/rA:40nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s5;s6d10;s3d4;s7;;s14;;;s8s9;d13;s10s14;s11s15;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:.0054,-3.7532,0;-1.7296,-3.7557,0;.0068,-4.7584,0;-1.7282,-4.7609,0;.8679,.5078,0;.8679,-1.5035,0;;-.8628,-3.2569,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-.86,-5.2673,0;-.8675,.4975,0;3.4735,.0022,0;3.4748,-1.0035,0;.0082,-6.7661,0;-2.5995,.4925,0;-.8653,-1.5069,0;-.8704,1.4975,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8586,-6.2673,0;-1.732,-.005,0;.4377,-3.502,0;-2.1626,-3.5056,0;.4409,-5.0065,0;-2.1616,-5.0102,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;.2576,-6.3327,0;-.2412,-7.1995,0;.4415,-7.0155,0;-2.8483,.0587,0;-3.0332,.7412,0;-2.3508,.9262,0;-1.2987,-1.2575,0;
Duplicates	CHEMBL5196688
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196688.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196688.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196688.sdf