CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106267_t0 (6587)

Formula C₂₃H₂₃NO₈

MW 441.44

InChIKey KWMMXSRDQHMNMH-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 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.6238

PSA 94.57

MR 115.456

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.91826

PM7_Total_Energy_ev -5680.45359

PM7_Electronic_Energy_ev -50356.98452

PM7_Dipole_Debye 6.48908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 404.78

PM7_COSMO_Volue_cubic_ang 504.22

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -5.227

PM7_Electronigativity_ev 5.227

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 3.608231510829371

OPENEYE_Name 6,7,8-trimethoxy-9-(3,4,5-trimethoxyphenyl)-3~{H}-furo[3,4-b]quinolin-1-one

SMILES c1c(cc(c(c1OC)OC)OC)c2c3c(cc(c(c3OC)OC)OC)nc4c2C(=O)OC4

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/h7-9H,10H2,1-6H3

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/h7-9H,10H2,1-6H3

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;s4s5;d6;d3s4;s1;d2;s3;d4;d9s10;d11s12;s7;s7;s15;;;;;;;s8d15;d16;s16s17;s9s18;s10s19;s11s20;s12s21;s13s22;s14s23;s1;s2;s3;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:1.7328,-3.7508,0;3.4678,-3.7534,0;.8679,.5078,0;1.7371,-1.0057,0;2.6011,-3.2546,0;2.6037,-1.5046,0;3.4722,-1.0081,0;1.7357,0,0;1.7313,-4.756,0;3.4663,-4.7586,0;;.8679,-1.5035,0;2.598,-5.265,0;0,-1.0057,0;3.4726,-.0003,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0008,-4.7483,0;4.3345,-6.2574,0;-2.3826,.3681,0;1.7334,-3.0038,0;1.7297,-6.7637,0;-.8639,-2.5069,0;2.6012,.5067,0;4.7394,-2.2711,0;5.0234,-.5047,0;.863,-5.2521,0;4.333,-5.2574,0;-1.5181,.8706,0;.8676,-2.5035,0;2.5965,-6.265,0;-.8653,-1.5069,0;1.3005,-3.4995,0;3.9008,-3.5034,0;.8679,1.0078,0;4.2281,.7676,0;4.8644,.5607,0;.2512,-4.3164,0;-.2527,-5.1801,0;-.4326,-4.4963,0;3.8345,-6.2581,0;4.8345,-6.2566,0;4.3352,-6.7574,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;1.9836,-2.5708,0;1.4833,-3.4367,0;2.1664,-3.2539,0;1.4804,-6.3303,0;1.9791,-7.1971,0;1.2963,-7.013,0;-.3639,-2.5062,0;-.8632,-3.0069,0;-1.3639,-2.5076,0;

Duplicates CHEMBL106267_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106267_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106267_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106267_t0.sdf

Formula	C₂₃H₂₃NO₈
MW	441.44
InChIKey	KWMMXSRDQHMNMH-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	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.6238
PSA	94.57
MR	115.456
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.91826
PM7_Total_Energy_ev	-5680.45359
PM7_Electronic_Energy_ev	-50356.98452
PM7_Dipole_Debye	6.48908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	404.78
PM7_COSMO_Volue_cubic_ang	504.22
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-5.227
PM7_Electronigativity_ev	5.227
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	3.608231510829371
OPENEYE_Name	6,7,8-trimethoxy-9-(3,4,5-trimethoxyphenyl)-3~{H}-furo[3,4-b]quinolin-1-one
SMILES	c1c(cc(c(c1OC)OC)OC)c2c3c(cc(c(c3OC)OC)OC)nc4c2C(=O)OC4
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/h7-9H,10H2,1-6H3
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/h7-9H,10H2,1-6H3
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;s4s5;d6;d3s4;s1;d2;s3;d4;d9s10;d11s12;s7;s7;s15;;;;;;;s8d15;d16;s16s17;s9s18;s10s19;s11s20;s12s21;s13s22;s14s23;s1;s2;s3;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:1.7328,-3.7508,0;3.4678,-3.7534,0;.8679,.5078,0;1.7371,-1.0057,0;2.6011,-3.2546,0;2.6037,-1.5046,0;3.4722,-1.0081,0;1.7357,0,0;1.7313,-4.756,0;3.4663,-4.7586,0;;.8679,-1.5035,0;2.598,-5.265,0;0,-1.0057,0;3.4726,-.0003,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0008,-4.7483,0;4.3345,-6.2574,0;-2.3826,.3681,0;1.7334,-3.0038,0;1.7297,-6.7637,0;-.8639,-2.5069,0;2.6012,.5067,0;4.7394,-2.2711,0;5.0234,-.5047,0;.863,-5.2521,0;4.333,-5.2574,0;-1.5181,.8706,0;.8676,-2.5035,0;2.5965,-6.265,0;-.8653,-1.5069,0;1.3005,-3.4995,0;3.9008,-3.5034,0;.8679,1.0078,0;4.2281,.7676,0;4.8644,.5607,0;.2512,-4.3164,0;-.2527,-5.1801,0;-.4326,-4.4963,0;3.8345,-6.2581,0;4.8345,-6.2566,0;4.3352,-6.7574,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;1.9836,-2.5708,0;1.4833,-3.4367,0;2.1664,-3.2539,0;1.4804,-6.3303,0;1.9791,-7.1971,0;1.2963,-7.013,0;-.3639,-2.5062,0;-.8632,-3.0069,0;-1.3639,-2.5076,0;
Duplicates	CHEMBL106267_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106267_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106267_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106267_t0.sdf