CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110466_s0_t1 (11312)

Formula C₂₁H₂₁NO₆

MW 383.4

InChIKey ZATVEJLNXLNQOM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

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 2.72

logP 4.3948

PSA 82.32

MR 106.676

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.56187

PM7_Total_Energy_ev -4817.70292

PM7_Electronic_Energy_ev -39520.14213

PM7_Dipole_Debye 0.99424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.997

PM7_LUMO_Energy_ev -0.078

PM7_COSMO_Area_square_ang 369.7

PM7_COSMO_Volue_cubic_ang 437.08

PM7_Electron_Affinity_ev 0.078

PM7_Ionization_Energy_ev 7.997

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.0375

PM7_Electronigativity_ev 4.0375

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 2.0585182788230836

OPENEYE_Name (9~{R})-9-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4,9-dihydrofuro[3,4-b]quinolin-1-ol

SMILES c1cc(c(cc1C2c3cc(c(cc3Nc4c2c(oc4)O)OC)OC)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@H]1c2cc(OC)c(cc2Nc2c1c(O)oc2)OC

InChI 1/C21H21NO6/c1-24-15-6-5-11(7-16(15)25-2)19-12-8-17(26-3)18(27-4)9-13(12)22-14-10-28-21(23)20(14)19/h5-10,19,22-23H,1-4H3

InChI_3D 1S/C21H21NO6/c1-24-15-6-5-11(7-16(15)25-2)19-12-8-17(26-3)18(27-4)9-13(12)22-14-10-28-21(23)20(14)19/h5-10,19,22-23H,1-4H3/t19-/m1/s1

AuxInfo 1/0/N:18,19,20,21,1,2,3,4,5,16,6,7,8,15,9,10,11,12,17,13,14,22,24,25,26,27,28,23/rA:49cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;;d13;s13;d15;s6s7s13;;;;;s8s15;s14s16;s14;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s5;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;/rC:.4878,1.6689,0;-.1605,2.4303,0;1.8121,2.7901,0;.8679,.5078,0;.8679,-1.5035,0;1.4724,1.844,0;1.7357,0,0;1.7371,-1.0057,0;.1791,3.3763,0;1.1672,3.561,0;;0,-1.0057,0;3.4726,-.0003,0;4.4313,.3108,0;3.4722,-1.0081,0;4.4307,-1.3199,0;2.6012,.5067,0;-1.939,4.5278,0;2.4891,4.6802,0;-2.3826,.3681,0;-.8639,-2.5069,0;2.6037,-1.5046,0;5.0234,-.5047,0;4.7406,1.2617,0;-.9555,4.7087,0;1.5051,4.5022,0;-1.5181,.8706,0;-.8653,-1.5069,0;.3189,1.1983,0;-.6524,2.3406,0;2.3044,2.8776,0;.8679,1.0078,0;.8677,-2.0035,0;4.585,-1.7955,0;2.9227,.8897,0;-2.0294,5.0196,0;-1.8486,4.0361,0;-2.4308,4.4374,0;2.5781,4.1881,0;2.4002,5.1722,0;2.9812,4.7691,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;-.3639,-2.5062,0;-.8632,-3.0069,0;-1.3639,-2.5076,0;2.6029,-2.0046,0;4.4062,1.6334,0;

Duplicates CHEMBL110466_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110466_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110466_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110466_s0_t1.sdf

Formula	C₂₁H₂₁NO₆
MW	383.4
InChIKey	ZATVEJLNXLNQOM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
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	2.72
logP	4.3948
PSA	82.32
MR	106.676
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.56187
PM7_Total_Energy_ev	-4817.70292
PM7_Electronic_Energy_ev	-39520.14213
PM7_Dipole_Debye	0.99424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.997
PM7_LUMO_Energy_ev	-0.078
PM7_COSMO_Area_square_ang	369.7
PM7_COSMO_Volue_cubic_ang	437.08
PM7_Electron_Affinity_ev	0.078
PM7_Ionization_Energy_ev	7.997
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.0375
PM7_Electronigativity_ev	4.0375
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	2.0585182788230836
OPENEYE_Name	(9~{R})-9-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4,9-dihydrofuro[3,4-b]quinolin-1-ol
SMILES	c1cc(c(cc1C2c3cc(c(cc3Nc4c2c(oc4)O)OC)OC)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]1c2cc(OC)c(cc2Nc2c1c(O)oc2)OC
InChI	1/C21H21NO6/c1-24-15-6-5-11(7-16(15)25-2)19-12-8-17(26-3)18(27-4)9-13(12)22-14-10-28-21(23)20(14)19/h5-10,19,22-23H,1-4H3
InChI_3D	1S/C21H21NO6/c1-24-15-6-5-11(7-16(15)25-2)19-12-8-17(26-3)18(27-4)9-13(12)22-14-10-28-21(23)20(14)19/h5-10,19,22-23H,1-4H3/t19-/m1/s1
AuxInfo	1/0/N:18,19,20,21,1,2,3,4,5,16,6,7,8,15,9,10,11,12,17,13,14,22,24,25,26,27,28,23/rA:49cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;;d13;s13;d15;s6s7s13;;;;;s8s15;s14s16;s14;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s5;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;/rC:.4878,1.6689,0;-.1605,2.4303,0;1.8121,2.7901,0;.8679,.5078,0;.8679,-1.5035,0;1.4724,1.844,0;1.7357,0,0;1.7371,-1.0057,0;.1791,3.3763,0;1.1672,3.561,0;;0,-1.0057,0;3.4726,-.0003,0;4.4313,.3108,0;3.4722,-1.0081,0;4.4307,-1.3199,0;2.6012,.5067,0;-1.939,4.5278,0;2.4891,4.6802,0;-2.3826,.3681,0;-.8639,-2.5069,0;2.6037,-1.5046,0;5.0234,-.5047,0;4.7406,1.2617,0;-.9555,4.7087,0;1.5051,4.5022,0;-1.5181,.8706,0;-.8653,-1.5069,0;.3189,1.1983,0;-.6524,2.3406,0;2.3044,2.8776,0;.8679,1.0078,0;.8677,-2.0035,0;4.585,-1.7955,0;2.9227,.8897,0;-2.0294,5.0196,0;-1.8486,4.0361,0;-2.4308,4.4374,0;2.5781,4.1881,0;2.4002,5.1722,0;2.9812,4.7691,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;-.3639,-2.5062,0;-.8632,-3.0069,0;-1.3639,-2.5076,0;2.6029,-2.0046,0;4.4062,1.6334,0;
Duplicates	CHEMBL110466_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110466_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110466_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110466_s0_t1.sdf