CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199895 (2542887)

Formula C₂₄H₂₀N₂O₅S

MW 448.49

InChIKey OSRKBUUKEUNPFT-DOWLYPPSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.489

PSA 136.73

MR 120.321

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.11628

PM7_Total_Energy_ev -5242.45002

PM7_Electronic_Energy_ev -45188.28426

PM7_Dipole_Debye 5.04486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -1.301

PM7_COSMO_Area_square_ang 402.81

PM7_COSMO_Volue_cubic_ang 516.13

PM7_Electron_Affinity_ev 1.301

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -5.263

PM7_Electronigativity_ev 5.263

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 3.495604366481575

OPENEYE_Name 4-[(1~{S})-1-[[2-[2-(6-oxo-1~{H}-pyridin-3-yl)ethynyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid

SMILES C(#Cc1ccc(=O)[nH]c1)c2c(c3c(s2)COCC3)C(=O)NC(c4ccc(cc4)C(=O)O)C

Canonical_SMILES O=C(c1c(C#Cc2ccc(=O)[nH]c2)sc2c1CCOC2)N[C@H](c1ccc(cc1)C(=O)O)C

InChI 1/C24H20N2O5S/c1-14(16-4-6-17(7-5-16)24(29)30)26-23(28)22-18-10-11-31-13-20(18)32-19(22)8-2-15-3-9-21(27)25-12-15/h3-7,9,12,14H,10-11,13H2,1H3,(H,25,27)(H,26,28)(H,29,30)/f/h25-26,29H

InChI_3D 1S/C24H20N2O5S/c1-14(16-4-6-17(7-5-16)24(29)30)26-23(28)22-18-10-11-31-13-20(18)32-19(22)8-2-15-3-9-21(27)25-12-15/h3-7,9,12,14H,10-11,13H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t14-/m0/s1

AuxInfo 1/1/N:23,2,13,5,6,3,4,1,14,20,22,15,21,24,16,11,8,10,7,12,17,9,18,19,25,26,27,28,29,31,30,32/E:(4,5)(6,7)(29,30)/F:23,2,13,5,6,3,4,1,14,20,22,15,21,24,16,11,8,10,7,12,17,9,18,19,25,26,27,28,31,29,30,32/E:(4,5)(6,7)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s1;s3d4;d7;s9;s5d6;d10;;d13;;s2s13d15;s14;s9;s8;s10;s12;s20;;s11s23;s15s17;s18s24;d17;d18;d19;s21s22;s19;s7s12;s3;s4;s5;s6;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s25;s26;s31;/rC:2.5981,-.505,0;1.7328,-.0038,0;5.5912,5.0369,0;3.8946,5.4,0;5.3809,4.054,0;3.6843,4.417,0;3.4634,-1.0063,0;4.847,5.7049,0;4.384,-.5981,0;5.0569,-1.3473,0;4.4264,3.739,0;4.5521,-2.2187,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;4.5932,.3798,0;5.0563,6.6828,0;6.0626,-1.3428,0;5.0543,-3.0835,0;6.5591,-2.2173,0;3.0823,2.237,0;4.0602,2.0278,0;0,2.0104,0;3.851,1.0499,0;-1.735,2.0001,0;5.5447,.6875,0;6.0077,6.9905,0;6.055,-3.0877,0;4.314,7.3529,0;3.5673,-2.008,0;6.0667,5.1915,0;3.524,5.7356,0;5.753,3.72,0;3.2081,4.2646,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.533,-1.1734,0;5.9755,-.8504,0;4.5845,-3.2546,0;5.1402,-3.5761,0;6.9411,-2.54,0;6.9438,-1.898,0;2.9777,1.7481,0;3.187,2.726,0;2.5934,2.3416,0;4.5491,1.9232,0;0,2.5104,0;3.3752,.8961,0;4.4186,7.8419,0;

Duplicates CHEMBL5199895

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199895.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199895.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199895.sdf

Formula	C₂₄H₂₀N₂O₅S
MW	448.49
InChIKey	OSRKBUUKEUNPFT-DOWLYPPSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.489
PSA	136.73
MR	120.321
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.11628
PM7_Total_Energy_ev	-5242.45002
PM7_Electronic_Energy_ev	-45188.28426
PM7_Dipole_Debye	5.04486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-1.301
PM7_COSMO_Area_square_ang	402.81
PM7_COSMO_Volue_cubic_ang	516.13
PM7_Electron_Affinity_ev	1.301
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-5.263
PM7_Electronigativity_ev	5.263
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	3.495604366481575
OPENEYE_Name	4-[(1~{S})-1-[[2-[2-(6-oxo-1~{H}-pyridin-3-yl)ethynyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILES	C(#Cc1ccc(=O)[nH]c1)c2c(c3c(s2)COCC3)C(=O)NC(c4ccc(cc4)C(=O)O)C
Canonical_SMILES	O=C(c1c(C#Cc2ccc(=O)[nH]c2)sc2c1CCOC2)N[C@H](c1ccc(cc1)C(=O)O)C
InChI	1/C24H20N2O5S/c1-14(16-4-6-17(7-5-16)24(29)30)26-23(28)22-18-10-11-31-13-20(18)32-19(22)8-2-15-3-9-21(27)25-12-15/h3-7,9,12,14H,10-11,13H2,1H3,(H,25,27)(H,26,28)(H,29,30)/f/h25-26,29H
InChI_3D	1S/C24H20N2O5S/c1-14(16-4-6-17(7-5-16)24(29)30)26-23(28)22-18-10-11-31-13-20(18)32-19(22)8-2-15-3-9-21(27)25-12-15/h3-7,9,12,14H,10-11,13H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t14-/m0/s1
AuxInfo	1/1/N:23,2,13,5,6,3,4,1,14,20,22,15,21,24,16,11,8,10,7,12,17,9,18,19,25,26,27,28,29,31,30,32/E:(4,5)(6,7)(29,30)/F:23,2,13,5,6,3,4,1,14,20,22,15,21,24,16,11,8,10,7,12,17,9,18,19,25,26,27,28,31,29,30,32/E:(4,5)(6,7)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s1;s3d4;d7;s9;s5d6;d10;;d13;;s2s13d15;s14;s9;s8;s10;s12;s20;;s11s23;s15s17;s18s24;d17;d18;d19;s21s22;s19;s7s12;s3;s4;s5;s6;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s25;s26;s31;/rC:2.5981,-.505,0;1.7328,-.0038,0;5.5912,5.0369,0;3.8946,5.4,0;5.3809,4.054,0;3.6843,4.417,0;3.4634,-1.0063,0;4.847,5.7049,0;4.384,-.5981,0;5.0569,-1.3473,0;4.4264,3.739,0;4.5521,-2.2187,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;4.5932,.3798,0;5.0563,6.6828,0;6.0626,-1.3428,0;5.0543,-3.0835,0;6.5591,-2.2173,0;3.0823,2.237,0;4.0602,2.0278,0;0,2.0104,0;3.851,1.0499,0;-1.735,2.0001,0;5.5447,.6875,0;6.0077,6.9905,0;6.055,-3.0877,0;4.314,7.3529,0;3.5673,-2.008,0;6.0667,5.1915,0;3.524,5.7356,0;5.753,3.72,0;3.2081,4.2646,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.533,-1.1734,0;5.9755,-.8504,0;4.5845,-3.2546,0;5.1402,-3.5761,0;6.9411,-2.54,0;6.9438,-1.898,0;2.9777,1.7481,0;3.187,2.726,0;2.5934,2.3416,0;4.5491,1.9232,0;0,2.5104,0;3.3752,.8961,0;4.4186,7.8419,0;
Duplicates	CHEMBL5199895
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199895.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199895.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199895.sdf