CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191473 (2533805)

Formula C₂₇H₃₄N₂O₆

MW 482.58

InChIKey FNCDISWYBBWDIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 12

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 4.75

logP 4.5906

PSA 80.7

MR 141.053

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.6801

PM7_Total_Energy_ev -5916.54393

PM7_Electronic_Energy_ev -51683.02714

PM7_Dipole_Debye 6.54944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.993

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 528.3

PM7_COSMO_Volue_cubic_ang 601.72

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 7.993

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -4.157

PM7_Electronigativity_ev 4.157

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 2.252430787278415

OPENEYE_Name (1~{E},4~{Z},6~{E})-1,7-bis[4-(dimethylamino)-2,6-dimethoxy-phenyl]-5-hydroxy-hepta-1,4,6-trien-3-one

SMILES c1c(cc(c(c1OC)C=CC(=CC(=O)C=Cc2c(cc(cc2OC)N(C)C)OC)O)OC)N(C)C

Canonical_SMILES COc1cc(cc(c1/C=C/C(=C/C(=O)/C=C/c1c(OC)cc(cc1OC)N(C)C)/O)OC)N(C)C

InChI 1/C27H34N2O6/c1-28(2)18-13-24(32-5)22(25(14-18)33-6)11-9-20(30)17-21(31)10-12-23-26(34-7)15-19(29(3)4)16-27(23)35-8/h9-17,30H,1-8H3

InChI_3D 1S/C27H34N2O6/c1-28(2)18-13-24(32-5)22(25(14-18)33-6)11-9-20(30)17-21(31)10-12-23-26(34-7)15-19(29(3)4)16-27(23)35-8/h9-17,30H,1-8H3/b11-9+,12-10+,20-17-

AuxInfo 1/0/N:20,21,22,23,24,25,26,27,15,16,13,14,1,2,3,4,17,7,8,18,19,5,6,9,10,11,12,28,29,31,30,32,33,34,35/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(24,25)(26,27)(32,33)(34,35)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;s5;s6;w13;w14;;s15w17;s16s17;;;;;;;;;s7s20s21;s8s22s23;d19;s18;s9s24;s10s25;s11s26;s12s27;s1;s2;s3;s4;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;/rC:;-.8675,1.5027,0;9.3176,2.608,0;8.45,1.1053,0;.8675,1.5027,0;7.5825,2.6079,0;-.8675,.4975,0;9.3205,1.6079,0;.8675,.4975,0;0,2.0104,0;8.453,3.1105,0;7.5766,1.6028,0;1.735,2.0001,0;6.0695,3.4874,0;1.7379,3.0001,0;5.202,2.9899,0;3.47,2.995,0;2.6054,3.4976,0;4.3375,3.4925,0;-1.7313,-1.0038,0;-2.5995,.495,0;11.0526,1.6105,0;10.1887,.1092,0;1.7313,-1.0038,0;-.866,3.5104,0;7.5892,4.6117,0;6.7105,.1028,0;-1.7328,-.0038,0;10.1873,1.1092,0;4.3404,4.4925,0;2.6084,4.4976,0;1.7328,-.0038,0;0,3.0104,0;8.4545,4.1105,0;6.7105,1.1028,0;0,-.5,0;-1.3012,1.7514,0;9.7506,2.858,0;8.4515,.6053,0;2.1673,1.7489,0;6.071,3.9874,0;1.3057,3.2514,0;5.2006,2.4899,0;3.4685,2.495,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.0329,.7444,0;10.8019,2.0431,0;11.3032,1.1778,0;11.4852,1.8611,0;10.6887,.1099,0;9.6887,.1085,0;10.1894,-.3908,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;7.3385,4.1791,0;7.8398,5.0444,0;7.1565,4.8624,0;7.2105,.1028,0;6.2105,.1028,0;6.7105,-.3972,0;3.0421,4.7463,0;

Duplicates CHEMBL5191473

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191473.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191473.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191473.sdf

Formula	C₂₇H₃₄N₂O₆
MW	482.58
InChIKey	FNCDISWYBBWDIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	12
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	4.75
logP	4.5906
PSA	80.7
MR	141.053
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.6801
PM7_Total_Energy_ev	-5916.54393
PM7_Electronic_Energy_ev	-51683.02714
PM7_Dipole_Debye	6.54944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.993
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	528.3
PM7_COSMO_Volue_cubic_ang	601.72
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	7.993
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-4.157
PM7_Electronigativity_ev	4.157
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	2.252430787278415
OPENEYE_Name	(1~{E},4~{Z},6~{E})-1,7-bis[4-(dimethylamino)-2,6-dimethoxy-phenyl]-5-hydroxy-hepta-1,4,6-trien-3-one
SMILES	c1c(cc(c(c1OC)C=CC(=CC(=O)C=Cc2c(cc(cc2OC)N(C)C)OC)O)OC)N(C)C
Canonical_SMILES	COc1cc(cc(c1/C=C/C(=C/C(=O)/C=C/c1c(OC)cc(cc1OC)N(C)C)/O)OC)N(C)C
InChI	1/C27H34N2O6/c1-28(2)18-13-24(32-5)22(25(14-18)33-6)11-9-20(30)17-21(31)10-12-23-26(34-7)15-19(29(3)4)16-27(23)35-8/h9-17,30H,1-8H3
InChI_3D	1S/C27H34N2O6/c1-28(2)18-13-24(32-5)22(25(14-18)33-6)11-9-20(30)17-21(31)10-12-23-26(34-7)15-19(29(3)4)16-27(23)35-8/h9-17,30H,1-8H3/b11-9+,12-10+,20-17-
AuxInfo	1/0/N:20,21,22,23,24,25,26,27,15,16,13,14,1,2,3,4,17,7,8,18,19,5,6,9,10,11,12,28,29,31,30,32,33,34,35/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(24,25)(26,27)(32,33)(34,35)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;s5;s6;w13;w14;;s15w17;s16s17;;;;;;;;;s7s20s21;s8s22s23;d19;s18;s9s24;s10s25;s11s26;s12s27;s1;s2;s3;s4;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;/rC:;-.8675,1.5027,0;9.3176,2.608,0;8.45,1.1053,0;.8675,1.5027,0;7.5825,2.6079,0;-.8675,.4975,0;9.3205,1.6079,0;.8675,.4975,0;0,2.0104,0;8.453,3.1105,0;7.5766,1.6028,0;1.735,2.0001,0;6.0695,3.4874,0;1.7379,3.0001,0;5.202,2.9899,0;3.47,2.995,0;2.6054,3.4976,0;4.3375,3.4925,0;-1.7313,-1.0038,0;-2.5995,.495,0;11.0526,1.6105,0;10.1887,.1092,0;1.7313,-1.0038,0;-.866,3.5104,0;7.5892,4.6117,0;6.7105,.1028,0;-1.7328,-.0038,0;10.1873,1.1092,0;4.3404,4.4925,0;2.6084,4.4976,0;1.7328,-.0038,0;0,3.0104,0;8.4545,4.1105,0;6.7105,1.1028,0;0,-.5,0;-1.3012,1.7514,0;9.7506,2.858,0;8.4515,.6053,0;2.1673,1.7489,0;6.071,3.9874,0;1.3057,3.2514,0;5.2006,2.4899,0;3.4685,2.495,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.0329,.7444,0;10.8019,2.0431,0;11.3032,1.1778,0;11.4852,1.8611,0;10.6887,.1099,0;9.6887,.1085,0;10.1894,-.3908,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;7.3385,4.1791,0;7.8398,5.0444,0;7.1565,4.8624,0;7.2105,.1028,0;6.2105,.1028,0;6.7105,-.3972,0;3.0421,4.7463,0;
Duplicates	CHEMBL5191473
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191473.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191473.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191473.sdf