CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110297_s0_t0 (11126)

Formula C₂₃H₂₃NO₅

MW 393.44

InChIKey WMWOJNSMADLFFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.6545

PSA 69.51

MR 112.907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.09447

PM7_Total_Energy_ev -4795.83736

PM7_Electronic_Energy_ev -41075.74852

PM7_Dipole_Debye 2.36409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 389.56

PM7_COSMO_Volue_cubic_ang 455.17

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.6026428751894897

OPENEYE_Name (8~{R})-8-(3,4,5-trimethoxyphenyl)-5-oxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,6,10,15-pentaen-6-ol

SMILES c1c2c(cc3c1C(C4=C(OCC4=N3)O)c5cc(c(c(c5)OC)OC)OC)CCC2

Canonical_SMILES COc1cc(cc(c1OC)OC)[C@H]1C2=C(O)OCC2=Nc2c1cc1CCCc1c2

InChI 1/C23H23NO5/c1-26-18-9-14(10-19(27-2)22(18)28-3)20-15-7-12-5-4-6-13(12)8-16(15)24-17-11-29-23(25)21(17)20/h7-10,20,25H,4-6,11H2,1-3H3

InChI_3D 1S/C23H23NO5/c1-26-18-9-14(10-19(27-2)22(18)28-3)20-15-7-12-5-4-6-13(12)8-16(15)24-17-11-29-23(25)21(17)20/h7-10,20,25H,4-6,11H2,1-3H3/t20-/m1/s1

AuxInfo 1/0/N:21,22,23,19,16,17,1,2,3,4,18,5,7,8,6,9,15,10,11,20,13,12,14,24,26,27,28,29,25/E:(1,2)(9,10)(18,19)(26,27)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2s5;d3s4;s2d6;s3;d4;d10s11;;d13;s13;s5;s7;s15;s16s17;s6s8s13;;;;s9d15;s14s18;s14;s10s21;s11s22;s12s23;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:-2.4289,-.9912,0;-2.4204,1.0264,0;-3.3807,-3.2641,0;-2.0522,-2.1482,0;-1.5555,-.4928,0;-3.2957,-.4858,0;-1.5481,.5155,0;-3.0364,-2.3252,0;-3.2914,.523,0;-2.7342,-4.0338,0;-1.4057,-2.9179,0;-1.7434,-3.8646,0;-5.0327,-.4858,0;-5.9975,-.7992,0;-5.0327,.5285,0;-.5987,-.8115,0;-.5868,.82,0;-5.9974,.8422,0;;-4.162,-.9852,0;-4.0637,-5.1439,0;.224,-3.5046,0;-1.4418,-5.5702,0;-4.162,1.0324,0;-6.5938,.0214,0;-6.3065,-1.7503,0;-3.0785,-4.9727,0;-.4215,-2.7408,0;-1.1002,-4.6303,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-3.8732,-3.3505,0;-1.8821,-1.678,0;-.1675,-1.0647,0;-.8054,-1.2668,0;-.7868,1.2783,0;-.152,1.0668,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-4.4828,-1.3688,0;-4.1494,-4.6513,0;-3.9781,-5.6365,0;-4.5563,-5.2295,0;-.1579,-3.8274,0;.6059,-3.1819,0;.5467,-3.8866,0;-1.9117,-5.3994,0;-1.6125,-6.0401,0;-.9718,-5.741,0;-5.972,-2.1218,0;

Duplicates CHEMBL110297_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110297_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110297_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110297_s0_t0.sdf

Formula	C₂₃H₂₃NO₅
MW	393.44
InChIKey	WMWOJNSMADLFFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.6545
PSA	69.51
MR	112.907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.09447
PM7_Total_Energy_ev	-4795.83736
PM7_Electronic_Energy_ev	-41075.74852
PM7_Dipole_Debye	2.36409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	389.56
PM7_COSMO_Volue_cubic_ang	455.17
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.6026428751894897
OPENEYE_Name	(8~{R})-8-(3,4,5-trimethoxyphenyl)-5-oxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,6,10,15-pentaen-6-ol
SMILES	c1c2c(cc3c1C(C4=C(OCC4=N3)O)c5cc(c(c(c5)OC)OC)OC)CCC2
Canonical_SMILES	COc1cc(cc(c1OC)OC)[C@H]1C2=C(O)OCC2=Nc2c1cc1CCCc1c2
InChI	1/C23H23NO5/c1-26-18-9-14(10-19(27-2)22(18)28-3)20-15-7-12-5-4-6-13(12)8-16(15)24-17-11-29-23(25)21(17)20/h7-10,20,25H,4-6,11H2,1-3H3
InChI_3D	1S/C23H23NO5/c1-26-18-9-14(10-19(27-2)22(18)28-3)20-15-7-12-5-4-6-13(12)8-16(15)24-17-11-29-23(25)21(17)20/h7-10,20,25H,4-6,11H2,1-3H3/t20-/m1/s1
AuxInfo	1/0/N:21,22,23,19,16,17,1,2,3,4,18,5,7,8,6,9,15,10,11,20,13,12,14,24,26,27,28,29,25/E:(1,2)(9,10)(18,19)(26,27)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2s5;d3s4;s2d6;s3;d4;d10s11;;d13;s13;s5;s7;s15;s16s17;s6s8s13;;;;s9d15;s14s18;s14;s10s21;s11s22;s12s23;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:-2.4289,-.9912,0;-2.4204,1.0264,0;-3.3807,-3.2641,0;-2.0522,-2.1482,0;-1.5555,-.4928,0;-3.2957,-.4858,0;-1.5481,.5155,0;-3.0364,-2.3252,0;-3.2914,.523,0;-2.7342,-4.0338,0;-1.4057,-2.9179,0;-1.7434,-3.8646,0;-5.0327,-.4858,0;-5.9975,-.7992,0;-5.0327,.5285,0;-.5987,-.8115,0;-.5868,.82,0;-5.9974,.8422,0;;-4.162,-.9852,0;-4.0637,-5.1439,0;.224,-3.5046,0;-1.4418,-5.5702,0;-4.162,1.0324,0;-6.5938,.0214,0;-6.3065,-1.7503,0;-3.0785,-4.9727,0;-.4215,-2.7408,0;-1.1002,-4.6303,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-3.8732,-3.3505,0;-1.8821,-1.678,0;-.1675,-1.0647,0;-.8054,-1.2668,0;-.7868,1.2783,0;-.152,1.0668,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-4.4828,-1.3688,0;-4.1494,-4.6513,0;-3.9781,-5.6365,0;-4.5563,-5.2295,0;-.1579,-3.8274,0;.6059,-3.1819,0;.5467,-3.8866,0;-1.9117,-5.3994,0;-1.6125,-6.0401,0;-.9718,-5.741,0;-5.972,-2.1218,0;
Duplicates	CHEMBL110297_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110297_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110297_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110297_s0_t0.sdf