CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196767 (2539595)

Formula C₁₉H₂₃NO₇

MW 377.39

InChIKey FWKMNCPTLWPYDU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.3328

PSA 84.48

MR 99.7252

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.89875

PM7_Total_Energy_ev -4895.34036

PM7_Electronic_Energy_ev -38504.04204

PM7_Dipole_Debye 2.81472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.045

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 396.04

PM7_COSMO_Volue_cubic_ang 439.19

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 8.045

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -4.2975

PM7_Electronigativity_ev 4.2975

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 2.4641102401601067

OPENEYE_Name methyl 4,5-dimethoxy-2-(3,4,5-trimethoxyanilino)benzoate

SMILES c1c(c(cc(c1OC)OC)Nc2cc(c(c(c2)OC)OC)OC)C(=O)OC

Canonical_SMILES COC(=O)c1cc(OC)c(cc1Nc1cc(OC)c(c(c1)OC)OC)OC

InChI 1/C19H23NO7/c1-22-14-9-12(19(21)27-6)13(10-15(14)23-2)20-11-7-16(24-3)18(26-5)17(8-11)25-4/h7-10,20H,1-6H3

InChI_3D 1S/C19H23NO7/c1-22-14-9-12(19(21)27-6)13(10-15(14)23-2)20-11-7-16(24-3)18(26-5)17(8-11)25-4/h7-10,20H,1-6H3

AuxInfo 1/0/N:14,17,15,16,18,19,2,3,1,4,6,5,7,8,11,9,10,12,13,20,21,22,25,23,24,26,27/E:(3,4)(7,8)(16,17)(24,25)/rA:50nCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;d4s5;s1;s2;d3;s4d8;d9s10;s5;;;;;;;s6s7;d13;s8s14;s9s15;s10s16;s11s17;s12s18;s13s19;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:-.8675,.4975,0;4.1124,-.3847,0;3.2471,1.1191,0;.8675,1.5027,0;;3.2485,.119,0;.8675,.4975,0;-.8675,1.5027,0;4.9836,.1166,0;4.1183,1.6204,0;0,2.0104,0;4.991,1.1217,0;0,-1,0;-2.3886,3.3732,0;5.8431,-1.3872,0;4.9821,3.1217,0;.866,3.5104,0;6.7231,1.1192,0;-.866,-2.5,0;2.3818,-.3797,0;.866,-1.5,0;-2.3856,2.3732,0;5.8475,-.3872,0;4.1168,2.6204,0;0,3.0104,0;5.8578,1.6205,0;-.866,-1.5,0;-1.3001,.2469,0;4.1109,-.8847,0;2.8141,1.3691,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.3431,-1.385,0;6.3431,-1.3894,0;5.8409,-1.8872,0;5.2328,2.6891,0;4.7315,3.5543,0;5.4147,3.3724,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.4725,.6866,0;6.9737,1.5519,0;7.1557,.8686,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;2.381,-.8797,0;

Duplicates CHEMBL5196767

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196767.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196767.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196767.sdf

Formula	C₁₉H₂₃NO₇
MW	377.39
InChIKey	FWKMNCPTLWPYDU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.3328
PSA	84.48
MR	99.7252
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.89875
PM7_Total_Energy_ev	-4895.34036
PM7_Electronic_Energy_ev	-38504.04204
PM7_Dipole_Debye	2.81472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.045
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	396.04
PM7_COSMO_Volue_cubic_ang	439.19
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	8.045
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-4.2975
PM7_Electronigativity_ev	4.2975
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	2.4641102401601067
OPENEYE_Name	methyl 4,5-dimethoxy-2-(3,4,5-trimethoxyanilino)benzoate
SMILES	c1c(c(cc(c1OC)OC)Nc2cc(c(c(c2)OC)OC)OC)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(OC)c(cc1Nc1cc(OC)c(c(c1)OC)OC)OC
InChI	1/C19H23NO7/c1-22-14-9-12(19(21)27-6)13(10-15(14)23-2)20-11-7-16(24-3)18(26-5)17(8-11)25-4/h7-10,20H,1-6H3
InChI_3D	1S/C19H23NO7/c1-22-14-9-12(19(21)27-6)13(10-15(14)23-2)20-11-7-16(24-3)18(26-5)17(8-11)25-4/h7-10,20H,1-6H3
AuxInfo	1/0/N:14,17,15,16,18,19,2,3,1,4,6,5,7,8,11,9,10,12,13,20,21,22,25,23,24,26,27/E:(3,4)(7,8)(16,17)(24,25)/rA:50nCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;d4s5;s1;s2;d3;s4d8;d9s10;s5;;;;;;;s6s7;d13;s8s14;s9s15;s10s16;s11s17;s12s18;s13s19;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:-.8675,.4975,0;4.1124,-.3847,0;3.2471,1.1191,0;.8675,1.5027,0;;3.2485,.119,0;.8675,.4975,0;-.8675,1.5027,0;4.9836,.1166,0;4.1183,1.6204,0;0,2.0104,0;4.991,1.1217,0;0,-1,0;-2.3886,3.3732,0;5.8431,-1.3872,0;4.9821,3.1217,0;.866,3.5104,0;6.7231,1.1192,0;-.866,-2.5,0;2.3818,-.3797,0;.866,-1.5,0;-2.3856,2.3732,0;5.8475,-.3872,0;4.1168,2.6204,0;0,3.0104,0;5.8578,1.6205,0;-.866,-1.5,0;-1.3001,.2469,0;4.1109,-.8847,0;2.8141,1.3691,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.3431,-1.385,0;6.3431,-1.3894,0;5.8409,-1.8872,0;5.2328,2.6891,0;4.7315,3.5543,0;5.4147,3.3724,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.4725,.6866,0;6.9737,1.5519,0;7.1557,.8686,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;2.381,-.8797,0;
Duplicates	CHEMBL5196767
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196767.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196767.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196767.sdf