CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106267_t1 (6588)

Formula C₂₃H₂₃NO₈

MW 441.44

InChIKey WOSUSPLFIPXDSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.4052

PSA 101.64

MR 117.926

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.17853

PM7_Total_Energy_ev -5678.76655

PM7_Electronic_Energy_ev -50331.49316

PM7_Dipole_Debye 6.45448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.681

PM7_LUMO_Energy_ev -1.605

PM7_COSMO_Area_square_ang 404.66

PM7_COSMO_Volue_cubic_ang 502.87

PM7_Electron_Affinity_ev 1.605

PM7_Ionization_Energy_ev 7.681

PM7_Energy_Gap_ev 6.076

PM7_Global_Hardness_ev 3.038

PM7_Global_Softness_ev 0.32916392363396973

PM7_Chemical_Potential_ev -4.643

PM7_Electronigativity_ev 4.643

PM7_Back_Donation_Energy_ev -0.7595

PM7_Electrophilicity_ev 3.5479672481895985

OPENEYE_Name 6,7,8-trimethoxy-9-(3,4,5-trimethoxyphenyl)furo[3,4-b]quinolin-1-ol

SMILES c1c(cc(c(c1OC)OC)OC)c2c3c(cc(c(c3OC)OC)OC)nc4c2c(oc4)O

Canonical_SMILES COc1cc(cc(c1OC)OC)c1c2c(O)occ2nc2c1c(OC)c(c(c2)OC)OC

InChI 1/C23H23NO8/c1-26-14-7-11(8-15(27-2)20(14)29-4)17-18-12(24-13-10-32-23(25)19(13)17)9-16(28-3)21(30-5)22(18)31-6/h7-10,25H,1-6H3

InChI_3D 1S/C23H23NO8/c1-26-14-7-11(8-15(27-2)20(14)29-4)17-18-12(24-13-10-32-23(25)19(13)17)9-16(28-3)21(30-5)22(18)31-6/h7-10,25H,1-6H3

AuxInfo 1/0/N:18,19,20,22,23,21,1,2,3,17,5,8,15,9,10,11,6,4,7,13,14,12,16,24,25,27,28,29,31,32,30,26/E:(1,2)(7,8)(14,15)(26,27)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d4s5;s6;s3s4;s1;d2;d3;s4;d9s10;s11d12;s7;d7;d15;;;;;;;d8s15;s16;s16s17;s9s18;s10s19;s11s20;s12s21;s13s22;s14s23;s1;s2;s3;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;/rC:1.7307,3.7587,0;3.4657,3.7611,0;.8679,-.4978,0;1.7357,1.0057,0;2.5988,3.2624,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7371,0,0;1.7293,4.7639,0;3.4643,4.7663,0;;.8679,1.5135,0;2.5961,5.2728,0;0,1.0057,0;3.4722,-.0024,0;4.4313,1.3165,0;4.4307,-.3142,0;-.6538,5.1287,0;4.3327,6.2649,0;-.8639,-1.5012,0;.0019,3.0135,0;1.7281,6.7716,0;-1.732,1.0007,0;2.6037,-.4989,0;4.7406,2.2674,0;5.0234,.501,0;.21,5.6324,0;4.3311,5.2649,0;-.8653,-.5012,0;.8679,2.5135,0;2.5948,6.2728,0;-.8675,1.5032,0;1.2984,3.5075,0;3.8987,3.511,0;.8677,-.9978,0;4.585,-.7898,0;-.402,4.6967,0;-.9057,5.5606,0;-1.0858,4.8768,0;3.8327,6.2657,0;4.8327,6.2641,0;4.3335,6.7649,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;.2519,3.4465,0;-.2481,2.5805,0;-.4311,3.2635,0;1.4787,6.3383,0;1.9775,7.205,0;1.2947,7.021,0;-1.9833,1.433,0;-2.1643,.7494,0;-1.4808,.5684,0;5.2298,2.3712,0;

Duplicates CHEMBL106267_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106267_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106267_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106267_t1.sdf

Formula	C₂₃H₂₃NO₈
MW	441.44
InChIKey	WOSUSPLFIPXDSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.4052
PSA	101.64
MR	117.926
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.17853
PM7_Total_Energy_ev	-5678.76655
PM7_Electronic_Energy_ev	-50331.49316
PM7_Dipole_Debye	6.45448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.681
PM7_LUMO_Energy_ev	-1.605
PM7_COSMO_Area_square_ang	404.66
PM7_COSMO_Volue_cubic_ang	502.87
PM7_Electron_Affinity_ev	1.605
PM7_Ionization_Energy_ev	7.681
PM7_Energy_Gap_ev	6.076
PM7_Global_Hardness_ev	3.038
PM7_Global_Softness_ev	0.32916392363396973
PM7_Chemical_Potential_ev	-4.643
PM7_Electronigativity_ev	4.643
PM7_Back_Donation_Energy_ev	-0.7595
PM7_Electrophilicity_ev	3.5479672481895985
OPENEYE_Name	6,7,8-trimethoxy-9-(3,4,5-trimethoxyphenyl)furo[3,4-b]quinolin-1-ol
SMILES	c1c(cc(c(c1OC)OC)OC)c2c3c(cc(c(c3OC)OC)OC)nc4c2c(oc4)O
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1c2c(O)occ2nc2c1c(OC)c(c(c2)OC)OC
InChI	1/C23H23NO8/c1-26-14-7-11(8-15(27-2)20(14)29-4)17-18-12(24-13-10-32-23(25)19(13)17)9-16(28-3)21(30-5)22(18)31-6/h7-10,25H,1-6H3
InChI_3D	1S/C23H23NO8/c1-26-14-7-11(8-15(27-2)20(14)29-4)17-18-12(24-13-10-32-23(25)19(13)17)9-16(28-3)21(30-5)22(18)31-6/h7-10,25H,1-6H3
AuxInfo	1/0/N:18,19,20,22,23,21,1,2,3,17,5,8,15,9,10,11,6,4,7,13,14,12,16,24,25,27,28,29,31,32,30,26/E:(1,2)(7,8)(14,15)(26,27)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d4s5;s6;s3s4;s1;d2;d3;s4;d9s10;s11d12;s7;d7;d15;;;;;;;d8s15;s16;s16s17;s9s18;s10s19;s11s20;s12s21;s13s22;s14s23;s1;s2;s3;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;/rC:1.7307,3.7587,0;3.4657,3.7611,0;.8679,-.4978,0;1.7357,1.0057,0;2.5988,3.2624,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7371,0,0;1.7293,4.7639,0;3.4643,4.7663,0;;.8679,1.5135,0;2.5961,5.2728,0;0,1.0057,0;3.4722,-.0024,0;4.4313,1.3165,0;4.4307,-.3142,0;-.6538,5.1287,0;4.3327,6.2649,0;-.8639,-1.5012,0;.0019,3.0135,0;1.7281,6.7716,0;-1.732,1.0007,0;2.6037,-.4989,0;4.7406,2.2674,0;5.0234,.501,0;.21,5.6324,0;4.3311,5.2649,0;-.8653,-.5012,0;.8679,2.5135,0;2.5948,6.2728,0;-.8675,1.5032,0;1.2984,3.5075,0;3.8987,3.511,0;.8677,-.9978,0;4.585,-.7898,0;-.402,4.6967,0;-.9057,5.5606,0;-1.0858,4.8768,0;3.8327,6.2657,0;4.8327,6.2641,0;4.3335,6.7649,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;.2519,3.4465,0;-.2481,2.5805,0;-.4311,3.2635,0;1.4787,6.3383,0;1.9775,7.205,0;1.2947,7.021,0;-1.9833,1.433,0;-2.1643,.7494,0;-1.4808,.5684,0;5.2298,2.3712,0;
Duplicates	CHEMBL106267_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106267_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106267_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106267_t1.sdf