CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198036 (2540941)

Formula C₁₉H₁₉NO₈

MW 389.36

InChIKey FPNXLFPASYKPML-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.5071

PSA 112.55

MR 97.9615

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.17808

PM7_Total_Energy_ev -5137.4853

PM7_Electronic_Energy_ev -39192.36107

PM7_Dipole_Debye 3.79296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 379.72

PM7_COSMO_Volue_cubic_ang 425.78

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -4.8585

PM7_Electronigativity_ev 4.8585

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 2.9898698226725777

OPENEYE_Name 6-[(3,4,5-trimethoxybenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid

SMILES c1c(c(cc2c1OCCO2)NC(=O)c3cc(c(c(c3)OC)OC)OC)C(=O)O

Canonical_SMILES COc1c(OC)cc(cc1OC)C(=O)Nc1cc2OCCOc2cc1C(=O)O

InChI 1/C19H19NO8/c1-24-15-6-10(7-16(25-2)17(15)26-3)18(21)20-12-9-14-13(27-4-5-28-14)8-11(12)19(22)23/h6-9H,4-5H2,1-3H3,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H19NO8/c1-24-15-6-10(7-16(25-2)17(15)26-3)18(21)20-12-9-14-13(27-4-5-28-14)8-11(12)19(22)23/h6-9H,4-5H2,1-3H3,(H,20,21)(H,22,23)

AuxInfo 1/1/N:17,18,19,15,16,2,3,1,4,6,5,7,8,9,10,11,12,13,14,20,21,22,25,26,27,28,23,24/E:(1,2)(6,7)(15,16)(22,23)(24,25)/F:17,18,19,15,16,2,3,1,4,6,5,7,8,9,10,11,12,13,14,20,21,25,22,26,27,28,23,24/E:(1,2)(6,7)(15,16)(24,25)/rA:47nCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;d4s5;s1;s4d8;s2;d3;d10s11;s6;s5;;s15;;;;s7s13;d13;d14;s8s15;s9s16;s14;s10s17;s11s18;s12s19;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s25;/rC:.8679,.5078,0;-1.7249,-4.0082,0;-2.5945,-2.5069,0;.8679,-1.5035,0;;-1.7292,-3.0082,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-2.5947,-4.512,0;-3.4643,-3.0107,0;-3.4688,-4.0158,0;-.8639,-2.5069,0;-.8675,.4975,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.7221,-6.0082,0;-5.1964,-3.008,0;-4.3327,-5.5171,0;-.8653,-1.5069,0;.0028,-3.0057,0;-.8704,1.4975,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.732,-.005,0;-2.5903,-5.512,0;-4.3296,-2.5094,0;-4.3341,-4.5171,0;.8679,1.0078,0;-1.2912,-4.2569,0;-2.5945,-2.0069,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-1.474,-5.5741,0;-1.9702,-6.4423,0;-1.288,-6.2563,0;-4.947,-3.4414,0;-5.4457,-2.5747,0;-5.6298,-3.2574,0;-3.8327,-5.5163,0;-4.8327,-5.5178,0;-4.332,-6.0171,0;-1.2987,-1.2575,0;-2.1658,.2437,0;

Duplicates CHEMBL5198036

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198036.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198036.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198036.sdf

Formula	C₁₉H₁₉NO₈
MW	389.36
InChIKey	FPNXLFPASYKPML-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.5071
PSA	112.55
MR	97.9615
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.17808
PM7_Total_Energy_ev	-5137.4853
PM7_Electronic_Energy_ev	-39192.36107
PM7_Dipole_Debye	3.79296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	379.72
PM7_COSMO_Volue_cubic_ang	425.78
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-4.8585
PM7_Electronigativity_ev	4.8585
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	2.9898698226725777
OPENEYE_Name	6-[(3,4,5-trimethoxybenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
SMILES	c1c(c(cc2c1OCCO2)NC(=O)c3cc(c(c(c3)OC)OC)OC)C(=O)O
Canonical_SMILES	COc1c(OC)cc(cc1OC)C(=O)Nc1cc2OCCOc2cc1C(=O)O
InChI	1/C19H19NO8/c1-24-15-6-10(7-16(25-2)17(15)26-3)18(21)20-12-9-14-13(27-4-5-28-14)8-11(12)19(22)23/h6-9H,4-5H2,1-3H3,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H19NO8/c1-24-15-6-10(7-16(25-2)17(15)26-3)18(21)20-12-9-14-13(27-4-5-28-14)8-11(12)19(22)23/h6-9H,4-5H2,1-3H3,(H,20,21)(H,22,23)
AuxInfo	1/1/N:17,18,19,15,16,2,3,1,4,6,5,7,8,9,10,11,12,13,14,20,21,22,25,26,27,28,23,24/E:(1,2)(6,7)(15,16)(22,23)(24,25)/F:17,18,19,15,16,2,3,1,4,6,5,7,8,9,10,11,12,13,14,20,21,25,22,26,27,28,23,24/E:(1,2)(6,7)(15,16)(24,25)/rA:47nCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;d4s5;s1;s4d8;s2;d3;d10s11;s6;s5;;s15;;;;s7s13;d13;d14;s8s15;s9s16;s14;s10s17;s11s18;s12s19;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s25;/rC:.8679,.5078,0;-1.7249,-4.0082,0;-2.5945,-2.5069,0;.8679,-1.5035,0;;-1.7292,-3.0082,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-2.5947,-4.512,0;-3.4643,-3.0107,0;-3.4688,-4.0158,0;-.8639,-2.5069,0;-.8675,.4975,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.7221,-6.0082,0;-5.1964,-3.008,0;-4.3327,-5.5171,0;-.8653,-1.5069,0;.0028,-3.0057,0;-.8704,1.4975,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.732,-.005,0;-2.5903,-5.512,0;-4.3296,-2.5094,0;-4.3341,-4.5171,0;.8679,1.0078,0;-1.2912,-4.2569,0;-2.5945,-2.0069,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-1.474,-5.5741,0;-1.9702,-6.4423,0;-1.288,-6.2563,0;-4.947,-3.4414,0;-5.4457,-2.5747,0;-5.6298,-3.2574,0;-3.8327,-5.5163,0;-4.8327,-5.5178,0;-4.332,-6.0171,0;-1.2987,-1.2575,0;-2.1658,.2437,0;
Duplicates	CHEMBL5198036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198036.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198036.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198036.sdf