CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110302_s0_t1 (11133)

Formula C₁₉H₁₃NO₆

MW 351.31

InChIKey HMJQNJZVPMQQRX-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 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.8178

PSA 82.32

MR 92.8337

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.74076

PM7_Total_Energy_ev -4463.62363

PM7_Electronic_Energy_ev -33383.58827

PM7_Dipole_Debye 1.43399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.977

PM7_LUMO_Energy_ev -0.177

PM7_COSMO_Area_square_ang 320.48

PM7_COSMO_Volue_cubic_ang 365.17

PM7_Electron_Affinity_ev 0.177

PM7_Ionization_Energy_ev 7.977

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -4.077

PM7_Electronigativity_ev 4.077

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 2.1310165384615383

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),3,6,9,11(15)-pentaen-6-ol

SMILES c1cc2c(cc1C3c4cc5c(cc4Nc6c3c(oc6)O)OCO5)OCO2

Canonical_SMILES Oc1occ2c1[C@H](c1ccc3c(c1)OCO3)c1c(N2)cc2c(c1)OCO2

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/h1-6,17,20-21H,7-8H2

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/h1-6,17,20-21H,7-8H2/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;d15;;;s6s7s13;s8s15;s9s17;s10s17;s11s18;s12s18;s14s16;s14;s1;s2;s3;s4;s5;s16;s17;s17;s18;s18;s19;s20;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;-6.1518,1.3178,0;-1.5803,-5.783,0;-2.2394,-5.8986,0;.374,.3319,0;.3691,-.3373,0;-4.4828,-1.3688,0;-4.1608,1.5324,0;-5.972,-2.1218,0;

Duplicates CHEMBL110302_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110302_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110302_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110302_s0_t1.sdf

Formula	C₁₉H₁₃NO₆
MW	351.31
InChIKey	HMJQNJZVPMQQRX-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	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.8178
PSA	82.32
MR	92.8337
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.74076
PM7_Total_Energy_ev	-4463.62363
PM7_Electronic_Energy_ev	-33383.58827
PM7_Dipole_Debye	1.43399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.977
PM7_LUMO_Energy_ev	-0.177
PM7_COSMO_Area_square_ang	320.48
PM7_COSMO_Volue_cubic_ang	365.17
PM7_Electron_Affinity_ev	0.177
PM7_Ionization_Energy_ev	7.977
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-4.077
PM7_Electronigativity_ev	4.077
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	2.1310165384615383
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),3,6,9,11(15)-pentaen-6-ol
SMILES	c1cc2c(cc1C3c4cc5c(cc4Nc6c3c(oc6)O)OCO5)OCO2
Canonical_SMILES	Oc1occ2c1[C@H](c1ccc3c(c1)OCO3)c1c(N2)cc2c(c1)OCO2
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/h1-6,17,20-21H,7-8H2
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/h1-6,17,20-21H,7-8H2/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;d15;;;s6s7s13;s8s15;s9s17;s10s17;s11s18;s12s18;s14s16;s14;s1;s2;s3;s4;s5;s16;s17;s17;s18;s18;s19;s20;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;-6.1518,1.3178,0;-1.5803,-5.783,0;-2.2394,-5.8986,0;.374,.3319,0;.3691,-.3373,0;-4.4828,-1.3688,0;-4.1608,1.5324,0;-5.972,-2.1218,0;
Duplicates	CHEMBL110302_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110302_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110302_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110302_s0_t1.sdf