CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110302_s0_t0 (11132)

Formula C₁₉H₁₃NO₆

MW 351.31

InChIKey IUDASFLIOAMWMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.5974

PSA 78.74

MR 92.9318

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.57597

PM7_Total_Energy_ev -4463.71622

PM7_Electronic_Energy_ev -33274.35517

PM7_Dipole_Debye 2.14837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 322.52

PM7_COSMO_Volue_cubic_ang 366.65

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -4.602

PM7_Electronigativity_ev 4.602

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 2.7518716216216217

OPENEYE_Name (8~{R})-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(16),2,6,9,11(15)-pentaen-6-ol

SMILES c1cc2c(cc1C3c4cc5c(cc4N=C6C3=C(OC6)O)OCO5)OCO2

Canonical_SMILES OC1=C2C(=Nc3c([C@H]2c2ccc4c(c2)OCO4)cc2c(c3)OCO2)CO1

InChI 1/C19H13NO6/c21-19-18-12(6-22-19)20-11-5-16-15(25-8-26-16)4-10(11)17(18)9-1-2-13-14(3-9)24-7-23-13/h1-5,17,21H,6-8H2

InChI_3D 1S/C19H13NO6/c21-19-18-12(6-22-19)20-11-5-16-15(25-8-26-16)4-10(11)17(18)9-1-2-13-14(3-9)24-7-23-13/h1-5,17,21H,6-8H2/t17-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,16,17,18,6,7,8,15,9,10,11,12,19,13,14,20,26,25,21,22,23,24/rA:39cCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;;d13;s13;s15;;;s6s7s13;s8d15;s9s17;s10s17;s11s18;s12s18;s14s16;s14;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s26;/rC:-2.0458,-2.1514,0;-1.3955,-2.9186,0;-3.3769,-3.2662,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-3.0364,-2.3252,0;-3.2957,-.4858,0;-3.2914,.523,0;-1.7458,-3.8613,0;-2.7378,-4.0353,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.0327,-.4858,0;-5.9975,-.7992,0;-5.0327,.5285,0;-5.9974,.8422,0;-1.9741,-5.4748,0;;-4.162,-.9852,0;-4.162,1.0324,0;-1.274,-4.751,0;-2.8789,-5.0325,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-6.3065,-1.7503,0;-1.8757,-1.6812,0;-.9031,-2.8322,0;-3.8694,-3.3523,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-6.4304,1.0922,0;-5.794,1.2989,0;-1.5803,-5.783,0;-2.2394,-5.8986,0;.374,.3319,0;.3691,-.3373,0;-4.4828,-1.3688,0;-5.972,-2.1218,0;

Duplicates CHEMBL110302_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110302_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110302_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110302_s0_t0.sdf

Formula	C₁₉H₁₃NO₆
MW	351.31
InChIKey	IUDASFLIOAMWMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.5974
PSA	78.74
MR	92.9318
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.57597
PM7_Total_Energy_ev	-4463.71622
PM7_Electronic_Energy_ev	-33274.35517
PM7_Dipole_Debye	2.14837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	322.52
PM7_COSMO_Volue_cubic_ang	366.65
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-4.602
PM7_Electronigativity_ev	4.602
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	2.7518716216216217
OPENEYE_Name	(8~{R})-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(16),2,6,9,11(15)-pentaen-6-ol
SMILES	c1cc2c(cc1C3c4cc5c(cc4N=C6C3=C(OC6)O)OCO5)OCO2
Canonical_SMILES	OC1=C2C(=Nc3c([C@H]2c2ccc4c(c2)OCO4)cc2c(c3)OCO2)CO1
InChI	1/C19H13NO6/c21-19-18-12(6-22-19)20-11-5-16-15(25-8-26-16)4-10(11)17(18)9-1-2-13-14(3-9)24-7-23-13/h1-5,17,21H,6-8H2
InChI_3D	1S/C19H13NO6/c21-19-18-12(6-22-19)20-11-5-16-15(25-8-26-16)4-10(11)17(18)9-1-2-13-14(3-9)24-7-23-13/h1-5,17,21H,6-8H2/t17-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,16,17,18,6,7,8,15,9,10,11,12,19,13,14,20,26,25,21,22,23,24/rA:39cCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;;d13;s13;s15;;;s6s7s13;s8d15;s9s17;s10s17;s11s18;s12s18;s14s16;s14;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s26;/rC:-2.0458,-2.1514,0;-1.3955,-2.9186,0;-3.3769,-3.2662,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-3.0364,-2.3252,0;-3.2957,-.4858,0;-3.2914,.523,0;-1.7458,-3.8613,0;-2.7378,-4.0353,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.0327,-.4858,0;-5.9975,-.7992,0;-5.0327,.5285,0;-5.9974,.8422,0;-1.9741,-5.4748,0;;-4.162,-.9852,0;-4.162,1.0324,0;-1.274,-4.751,0;-2.8789,-5.0325,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-6.3065,-1.7503,0;-1.8757,-1.6812,0;-.9031,-2.8322,0;-3.8694,-3.3523,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-6.4304,1.0922,0;-5.794,1.2989,0;-1.5803,-5.783,0;-2.2394,-5.8986,0;.374,.3319,0;.3691,-.3373,0;-4.4828,-1.3688,0;-5.972,-2.1218,0;
Duplicates	CHEMBL110302_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110302_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110302_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110302_s0_t0.sdf