CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110356_t1 (11190)

Formula C₂₂H₂₁NO₇

MW 411.41

InChIKey LXUXEZZYDVJOEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.3966

PSA 92.41

MR 111.434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.25844

PM7_Total_Energy_ev -5234.16243

PM7_Electronic_Energy_ev -43612.41454

PM7_Dipole_Debye 4.91764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.73

PM7_LUMO_Energy_ev -1.663

PM7_COSMO_Area_square_ang 396.77

PM7_COSMO_Volue_cubic_ang 461.78

PM7_Electron_Affinity_ev 1.663

PM7_Ionization_Energy_ev 7.73

PM7_Energy_Gap_ev 6.067

PM7_Global_Hardness_ev 3.0335

PM7_Global_Softness_ev 0.3296522169111587

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -0.758375

PM7_Electrophilicity_ev 3.635587975935388

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

SMILES c1c2c(c3c(coc3O)nc2cc(c1OC)OC)c4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cc2nc3coc(c3c(c2cc1OC)c1cc(OC)c(c(c1)OC)OC)O

InChI 1/C22H21NO7/c1-25-15-8-12-13(9-16(15)26-2)23-14-10-30-22(24)20(14)19(12)11-6-17(27-3)21(29-5)18(7-11)28-4/h6-10,24H,1-5H3

InChI_3D 1S/C22H21NO7/c1-25-15-8-12-13(9-16(15)26-2)23-14-10-30-22(24)20(14)19(12)11-6-17(27-3)21(29-5)18(7-11)28-4/h6-10,24H,1-5H3

AuxInfo 1/0/N:18,21,19,20,22,2,3,1,4,17,6,5,9,15,10,13,11,12,7,8,14,16,23,24,26,29,27,28,30,25/E:(3,4)(6,7)(17,18)(27,28)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;d5s6;s7;s4s5;d1;s2;d3;d4s10;d11s12;s8;d8;d15;;;;;;d9s15;s16;s16s17;s10s18;s11s19;s12s20;s13s21;s14s22;s1;s2;s3;s4;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:.8679,.5078,0;1.7307,2.753,0;3.4657,2.7554,0;.8679,-1.5035,0;1.7357,0,0;2.5988,2.2567,0;2.6012,.5067,0;3.4726,-.0003,0;1.7371,-1.0057,0;;1.7293,3.7582,0;3.4643,3.7606,0;0,-1.0057,0;2.5961,4.2671,0;3.4722,-1.0081,0;4.4313,.3108,0;4.4307,-1.3199,0;-2.3826,.3681,0;-.0027,3.7508,0;4.3327,5.2592,0;-.8639,-2.5069,0;1.7281,5.7659,0;2.6037,-1.5046,0;4.7406,1.2617,0;5.0234,-.5047,0;-1.5181,.8706,0;.8611,4.2545,0;4.3311,4.2592,0;-.8653,-1.5069,0;2.5948,5.2671,0;.8679,1.0078,0;1.2984,2.5018,0;3.8987,2.5053,0;.8677,-2.0035,0;4.585,-1.7955,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;.2491,3.3188,0;-.2546,4.1827,0;-.4347,3.4989,0;4.8327,5.2584,0;3.8327,5.26,0;4.3335,5.7592,0;-.3639,-2.5062,0;-1.3639,-2.5076,0;-.8632,-3.0069,0;1.4787,5.3326,0;1.9775,6.1993,0;1.2947,6.0153,0;5.2298,1.3655,0;

Duplicates CHEMBL110356_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110356_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110356_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110356_t1.sdf

Formula	C₂₂H₂₁NO₇
MW	411.41
InChIKey	LXUXEZZYDVJOEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.3966
PSA	92.41
MR	111.434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.25844
PM7_Total_Energy_ev	-5234.16243
PM7_Electronic_Energy_ev	-43612.41454
PM7_Dipole_Debye	4.91764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.73
PM7_LUMO_Energy_ev	-1.663
PM7_COSMO_Area_square_ang	396.77
PM7_COSMO_Volue_cubic_ang	461.78
PM7_Electron_Affinity_ev	1.663
PM7_Ionization_Energy_ev	7.73
PM7_Energy_Gap_ev	6.067
PM7_Global_Hardness_ev	3.0335
PM7_Global_Softness_ev	0.3296522169111587
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-0.758375
PM7_Electrophilicity_ev	3.635587975935388
OPENEYE_Name	6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)furo[3,4-b]quinolin-1-ol
SMILES	c1c2c(c3c(coc3O)nc2cc(c1OC)OC)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc2nc3coc(c3c(c2cc1OC)c1cc(OC)c(c(c1)OC)OC)O
InChI	1/C22H21NO7/c1-25-15-8-12-13(9-16(15)26-2)23-14-10-30-22(24)20(14)19(12)11-6-17(27-3)21(29-5)18(7-11)28-4/h6-10,24H,1-5H3
InChI_3D	1S/C22H21NO7/c1-25-15-8-12-13(9-16(15)26-2)23-14-10-30-22(24)20(14)19(12)11-6-17(27-3)21(29-5)18(7-11)28-4/h6-10,24H,1-5H3
AuxInfo	1/0/N:18,21,19,20,22,2,3,1,4,17,6,5,9,15,10,13,11,12,7,8,14,16,23,24,26,29,27,28,30,25/E:(3,4)(6,7)(17,18)(27,28)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2s3;d5s6;s7;s4s5;d1;s2;d3;d4s10;d11s12;s8;d8;d15;;;;;;d9s15;s16;s16s17;s10s18;s11s19;s12s20;s13s21;s14s22;s1;s2;s3;s4;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:.8679,.5078,0;1.7307,2.753,0;3.4657,2.7554,0;.8679,-1.5035,0;1.7357,0,0;2.5988,2.2567,0;2.6012,.5067,0;3.4726,-.0003,0;1.7371,-1.0057,0;;1.7293,3.7582,0;3.4643,3.7606,0;0,-1.0057,0;2.5961,4.2671,0;3.4722,-1.0081,0;4.4313,.3108,0;4.4307,-1.3199,0;-2.3826,.3681,0;-.0027,3.7508,0;4.3327,5.2592,0;-.8639,-2.5069,0;1.7281,5.7659,0;2.6037,-1.5046,0;4.7406,1.2617,0;5.0234,-.5047,0;-1.5181,.8706,0;.8611,4.2545,0;4.3311,4.2592,0;-.8653,-1.5069,0;2.5948,5.2671,0;.8679,1.0078,0;1.2984,2.5018,0;3.8987,2.5053,0;.8677,-2.0035,0;4.585,-1.7955,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;.2491,3.3188,0;-.2546,4.1827,0;-.4347,3.4989,0;4.8327,5.2584,0;3.8327,5.26,0;4.3335,5.7592,0;-.3639,-2.5062,0;-1.3639,-2.5076,0;-.8632,-3.0069,0;1.4787,5.3326,0;1.9775,6.1993,0;1.2947,6.0153,0;5.2298,1.3655,0;
Duplicates	CHEMBL110356_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110356_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110356_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110356_t1.sdf