CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185606_s0 (2527401)

Formula C₂₄H₂₆N₂O₅

MW 422.48

InChIKey GSUKCSHLPOJCSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.37158

PSA 84.93

MR 119.019

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.26685

PM7_Total_Energy_ev -5143.86459

PM7_Electronic_Energy_ev -40162.60696

PM7_Dipole_Debye 8.52717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.023

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 485.12

PM7_COSMO_Volue_cubic_ang 527.55

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.023

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -4.3525

PM7_Electronigativity_ev 4.3525

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 2.5806097602506473

OPENEYE_Name 2-furylmethyl (2~{S},3~{E},5~{E},7~{E})-2-cyano-8-[4-(dimethylamino)-2,6-dimethoxy-phenyl]octa-3,5,7-trienoate

SMILES C(#N)C(C=CC=CC=Cc1c(cc(cc1OC)N(C)C)OC)C(=O)OCc2ccco2

Canonical_SMILES N#C[C@@H](C(=O)OCc1ccco1)/C=C/C=C/C=C/c1c(OC)cc(cc1OC)N(C)C

InChI 1/C24H26N2O5/c1-26(2)19-14-22(28-3)21(23(15-19)29-4)12-8-6-5-7-10-18(16-25)24(27)31-17-20-11-9-13-30-20/h5-15,18H,17H2,1-4H3

InChI_3D 1S/C24H26N2O5/c1-26(2)19-14-22(28-3)21(23(15-19)29-4)12-8-6-5-7-10-18(16-25)24(27)31-17-20-11-9-13-30-20/h5-15,18H,17H2,1-4H3/b6-5+,10-7+,12-8+/t18-/m0/s1

AuxInfo 1/0/N:19,20,21,22,15,14,16,13,2,17,3,12,6,4,5,1,23,24,8,11,7,9,10,18,25,26,27,29,30,28,31/E:(1,2)(3,4)(14,15)(22,23)(28,29)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;d2;;d4s5;s4d7;d5s7;d3;s7;w12;s13;w14;s15;w16;;;;;;s11;s1s17s18;t1;s8s19s20;d18;s6s11;s9s21;s10s22;s18s23;s2;s3;s4;s5;s6;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:4.0694,3.8042,0;;1.0015,0,0;6.0316,9.5347,0;4.865,8.2502,0;-.3065,.9518,0;6.5605,7.8821,0;5.0783,9.2325,0;6.7738,8.8644,0;5.605,7.57,0;1.3133,.9518,0;7.8594,6.7093,0;7.6501,5.7315,0;6.6986,5.4238,0;6.4893,4.4459,0;5.5378,4.1382,0;5.3285,3.1604,0;3.4256,2.545,0;3.3862,9.6025,0;4.5526,10.8829,0;8.6504,10.3779,0;4.4405,6.2879,0;2.2648,1.2595,0;4.377,2.8527,0;3.7617,4.7557,0;4.339,9.906,0;2.6834,3.2152,0;.5008,1.5426,0;8.4397,9.4004,0;5.3929,6.5928,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1377,10.0233,0;4.3884,8.0992,0;-.7821,1.1061,0;8.3351,6.8632,0;8.0212,5.3964,0;6.3275,5.7589,0;6.8604,4.1108,0;5.1667,4.4733,0;5.6996,2.8253,0;3.5379,9.1261,0;3.2344,10.0789,0;2.9098,9.4507,0;4.0641,10.9897,0;5.0411,10.7761,0;4.6594,11.3714,0;8.1617,10.4833,0;9.1392,10.2726,0;8.7558,10.8667,0;4.288,6.7641,0;4.5929,5.8117,0;3.9643,6.1355,0;2.1109,1.7352,0;2.4186,.7837,0;4.5309,2.377,0;

Duplicates CHEMBL5185606_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185606_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185606_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185606_s0.sdf

Formula	C₂₄H₂₆N₂O₅
MW	422.48
InChIKey	GSUKCSHLPOJCSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.37158
PSA	84.93
MR	119.019
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.26685
PM7_Total_Energy_ev	-5143.86459
PM7_Electronic_Energy_ev	-40162.60696
PM7_Dipole_Debye	8.52717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.023
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	485.12
PM7_COSMO_Volue_cubic_ang	527.55
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.023
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-4.3525
PM7_Electronigativity_ev	4.3525
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	2.5806097602506473
OPENEYE_Name	2-furylmethyl (2~{S},3~{E},5~{E},7~{E})-2-cyano-8-[4-(dimethylamino)-2,6-dimethoxy-phenyl]octa-3,5,7-trienoate
SMILES	C(#N)C(C=CC=CC=Cc1c(cc(cc1OC)N(C)C)OC)C(=O)OCc2ccco2
Canonical_SMILES	N#C[C@@H](C(=O)OCc1ccco1)/C=C/C=C/C=C/c1c(OC)cc(cc1OC)N(C)C
InChI	1/C24H26N2O5/c1-26(2)19-14-22(28-3)21(23(15-19)29-4)12-8-6-5-7-10-18(16-25)24(27)31-17-20-11-9-13-30-20/h5-15,18H,17H2,1-4H3
InChI_3D	1S/C24H26N2O5/c1-26(2)19-14-22(28-3)21(23(15-19)29-4)12-8-6-5-7-10-18(16-25)24(27)31-17-20-11-9-13-30-20/h5-15,18H,17H2,1-4H3/b6-5+,10-7+,12-8+/t18-/m0/s1
AuxInfo	1/0/N:19,20,21,22,15,14,16,13,2,17,3,12,6,4,5,1,23,24,8,11,7,9,10,18,25,26,27,29,30,28,31/E:(1,2)(3,4)(14,15)(22,23)(28,29)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;d2;;d4s5;s4d7;d5s7;d3;s7;w12;s13;w14;s15;w16;;;;;;s11;s1s17s18;t1;s8s19s20;d18;s6s11;s9s21;s10s22;s18s23;s2;s3;s4;s5;s6;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:4.0694,3.8042,0;;1.0015,0,0;6.0316,9.5347,0;4.865,8.2502,0;-.3065,.9518,0;6.5605,7.8821,0;5.0783,9.2325,0;6.7738,8.8644,0;5.605,7.57,0;1.3133,.9518,0;7.8594,6.7093,0;7.6501,5.7315,0;6.6986,5.4238,0;6.4893,4.4459,0;5.5378,4.1382,0;5.3285,3.1604,0;3.4256,2.545,0;3.3862,9.6025,0;4.5526,10.8829,0;8.6504,10.3779,0;4.4405,6.2879,0;2.2648,1.2595,0;4.377,2.8527,0;3.7617,4.7557,0;4.339,9.906,0;2.6834,3.2152,0;.5008,1.5426,0;8.4397,9.4004,0;5.3929,6.5928,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1377,10.0233,0;4.3884,8.0992,0;-.7821,1.1061,0;8.3351,6.8632,0;8.0212,5.3964,0;6.3275,5.7589,0;6.8604,4.1108,0;5.1667,4.4733,0;5.6996,2.8253,0;3.5379,9.1261,0;3.2344,10.0789,0;2.9098,9.4507,0;4.0641,10.9897,0;5.0411,10.7761,0;4.6594,11.3714,0;8.1617,10.4833,0;9.1392,10.2726,0;8.7558,10.8667,0;4.288,6.7641,0;4.5929,5.8117,0;3.9643,6.1355,0;2.1109,1.7352,0;2.4186,.7837,0;4.5309,2.377,0;
Duplicates	CHEMBL5185606_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185606_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185606_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185606_s0.sdf