CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194294 (2536897)

Formula C₂₅H₂₇NO₈S

MW 501.55

InChIKey ADZRYGPBGVHVDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.88

logP 3.8454

PSA 128.84

MR 132.866

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.75497

PM7_Total_Energy_ev -6158.67269

PM7_Electronic_Energy_ev -56230.68295

PM7_Dipole_Debye 5.26974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 481.91

PM7_COSMO_Volue_cubic_ang 584.75

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 2.9631086476598965

OPENEYE_Name diethyl 4-(3-thienyl)-1-(3,4,5-trimethoxybenzoyl)-4~{H}-pyridine-3,5-dicarboxylate

SMILES c1cscc1C2C(=CN(C=C2C(=O)OCC)C(=O)c3cc(c(c(c3)OC)OC)OC)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=CN(C=C([C@H]1c1cscc1)C(=O)OCC)C(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C25H27NO8S/c1-6-33-24(28)17-12-26(13-18(25(29)34-7-2)21(17)15-8-9-35-14-15)23(27)16-10-19(30-3)22(32-5)20(11-16)31-4/h8-14,21H,6-7H2,1-5H3

InChI_3D 1S/C25H27NO8S/c1-6-33-24(28)17-12-26(13-18(25(29)34-7-2)21(17)15-8-9-35-14-15)23(27)16-10-19(30-3)22(32-5)20(11-16)31-4/h8-14,21H,6-7H2,1-5H3

AuxInfo 1/0/N:19,20,21,22,23,24,25,1,4,2,3,11,12,5,7,6,13,14,8,9,18,10,15,16,17,26,27,28,29,30,31,32,33,34,35/E:(1,2)(3,4)(6,7)(10,11)(12,13)(17,18)(19,20)(24,25)(28,29)(30,31)(33,34)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2s3;s1d5;s2;d3;d8s9;;;d11;d12;s6;s13;s14;s7s13s14;;;;;;s19;s20;s11s12s15;d15;d16;d17;s8s21;s9s22;s10s23;s16s24;s17s25;s4s5;s1;s2;s3;s4;s5;s11;s12;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:2.1226,-1.2716,0;.8631,5.2604,0;1.7306,3.7579,0;2.495,-2.1996,0;.8792,-2.313,0;.866,4.2604,0;1.1236,-1.3417,0;1.7337,5.763,0;2.6012,4.2605,0;2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,3.7604,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-3.4619,-2.0063,0;4.3301,-.5075,0;.8632,7.2605,0;3.4627,2.7579,0;3.4731,6.7656,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-.866,4.2604,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7307,6.763,0;3.4657,3.7579,0;3.4731,5.7656,0;-1.7313,-1.0038,0;2.5995,.495,0;1.731,-2.8454,0;2.388,-.8478,0;.4297,5.5098,0;1.7299,3.2579,0;2.9802,-2.3202,0;.4154,-2.4997,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.321,-.3833,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;.6145,6.8267,0;1.1119,7.6942,0;.4295,7.5092,0;2.9627,2.7594,0;3.9627,2.7564,0;3.4613,2.2579,0;2.9731,6.7656,0;3.9731,6.7656,0;3.4731,7.2656,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates CHEMBL5194294

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194294.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194294.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194294.sdf

Formula	C₂₅H₂₇NO₈S
MW	501.55
InChIKey	ADZRYGPBGVHVDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.88
logP	3.8454
PSA	128.84
MR	132.866
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.75497
PM7_Total_Energy_ev	-6158.67269
PM7_Electronic_Energy_ev	-56230.68295
PM7_Dipole_Debye	5.26974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	481.91
PM7_COSMO_Volue_cubic_ang	584.75
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	2.9631086476598965
OPENEYE_Name	diethyl 4-(3-thienyl)-1-(3,4,5-trimethoxybenzoyl)-4~{H}-pyridine-3,5-dicarboxylate
SMILES	c1cscc1C2C(=CN(C=C2C(=O)OCC)C(=O)c3cc(c(c(c3)OC)OC)OC)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=CN(C=C([C@H]1c1cscc1)C(=O)OCC)C(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C25H27NO8S/c1-6-33-24(28)17-12-26(13-18(25(29)34-7-2)21(17)15-8-9-35-14-15)23(27)16-10-19(30-3)22(32-5)20(11-16)31-4/h8-14,21H,6-7H2,1-5H3
InChI_3D	1S/C25H27NO8S/c1-6-33-24(28)17-12-26(13-18(25(29)34-7-2)21(17)15-8-9-35-14-15)23(27)16-10-19(30-3)22(32-5)20(11-16)31-4/h8-14,21H,6-7H2,1-5H3
AuxInfo	1/0/N:19,20,21,22,23,24,25,1,4,2,3,11,12,5,7,6,13,14,8,9,18,10,15,16,17,26,27,28,29,30,31,32,33,34,35/E:(1,2)(3,4)(6,7)(10,11)(12,13)(17,18)(19,20)(24,25)(28,29)(30,31)(33,34)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2s3;s1d5;s2;d3;d8s9;;;d11;d12;s6;s13;s14;s7s13s14;;;;;;s19;s20;s11s12s15;d15;d16;d17;s8s21;s9s22;s10s23;s16s24;s17s25;s4s5;s1;s2;s3;s4;s5;s11;s12;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:2.1226,-1.2716,0;.8631,5.2604,0;1.7306,3.7579,0;2.495,-2.1996,0;.8792,-2.313,0;.866,4.2604,0;1.1236,-1.3417,0;1.7337,5.763,0;2.6012,4.2605,0;2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,3.7604,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-3.4619,-2.0063,0;4.3301,-.5075,0;.8632,7.2605,0;3.4627,2.7579,0;3.4731,6.7656,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;-.866,4.2604,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7307,6.763,0;3.4657,3.7579,0;3.4731,5.7656,0;-1.7313,-1.0038,0;2.5995,.495,0;1.731,-2.8454,0;2.388,-.8478,0;.4297,5.5098,0;1.7299,3.2579,0;2.9802,-2.3202,0;.4154,-2.4997,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.321,-.3833,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;.6145,6.8267,0;1.1119,7.6942,0;.4295,7.5092,0;2.9627,2.7594,0;3.9627,2.7564,0;3.4613,2.2579,0;2.9731,6.7656,0;3.9731,6.7656,0;3.4731,7.2656,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	CHEMBL5194294
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194294.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194294.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194294.sdf