CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192663 (2535075)

Formula C₂₅H₂₅NO₅S

MW 451.54

InChIKey HTVXKEMSHVKZOM-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 5.0003

PSA 113.1

MR 123.224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.53562

PM7_Total_Energy_ev -5247.54199

PM7_Electronic_Energy_ev -46945.4058

PM7_Dipole_Debye 1.61869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 428.61

PM7_COSMO_Volue_cubic_ang 540.43

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.938

PM7_Electronigativity_ev 4.938

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.966404379562044

OPENEYE_Name 4-[(1~{S})-1-[[2-[(3-methoxyphenyl)methyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid

SMILES c1cc(cc(c1)OC)Cc2c(c3c(s2)COCC3)C(=O)NC(c4ccc(cc4)C(=O)O)C

Canonical_SMILES COc1cccc(c1)Cc1sc2c(c1C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)CCOC2

InChI 1/C25H25NO5S/c1-15(17-6-8-18(9-7-17)25(28)29)26-24(27)23-20-10-11-31-14-22(20)32-21(23)13-16-4-3-5-19(12-16)30-2/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C25H25NO5S/c1-15(17-6-8-18(9-7-17)25(28)29)26-24(27)23-20-10-11-31-14-22(20)32-21(23)13-16-4-3-5-19(12-16)30-2/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1

AuxInfo 1/1/N:22,23,1,4,7,5,6,2,3,19,21,8,24,20,25,13,12,9,14,11,16,15,10,17,18,26,27,28,30,31,29,32/E:(6,7)(8,9)(28,29)/F:22,23,1,4,7,5,6,2,3,19,21,8,24,20,25,13,12,9,14,11,16,15,10,17,18,26,27,30,28,31,29,32/E:(6,7)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;;s10;s5d6;s4d8;d7s8;d11;d10;s10;s9;s11;s15;s19;;;s13s16;s12s22;s17s25;d17;d18;s20s21;s18;s14s23;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s30;/rC:6.787,.3663,0;4.4734,5.7922,0;6.1235,5.256,0;5.787,.3619,0;4.1628,4.8362,0;5.8128,4.3,0;7.291,-.5035,0;5.7897,-1.3733,0;5.4522,5.9973,0;2.6938,.311,0;1.736,0,0;4.8309,4.0853,0;5.2858,-.5035,0;6.7948,-1.3777,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;5.7613,6.9483,0;.868,.5079,0;.868,-1.5037,0;;3.339,2.73,0;8.2962,-2.2414,0;4.2858,-.5035,0;4.2901,2.421,0;3.981,1.4699,0;2.3337,2.0052,0;5.0921,7.6915,0;0,-1.0058,0;6.7394,7.1562,0;7.2962,-2.2429,0;2.6938,-1.3184,0;7.0358,.8,0;4.1394,6.1643,0;6.6124,5.3607,0;5.5364,.7945,0;3.6734,4.7338,0;6.1485,3.9295,0;7.791,-.5013,0;5.5391,-1.8059,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;3.4935,3.2055,0;3.1845,2.2545,0;2.8635,2.8845,0;8.2954,-1.7414,0;8.2969,-2.7414,0;8.7962,-2.2407,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7656,2.2664,0;4.3156,1.0983,0;6.8939,7.6317,0;

Duplicates CHEMBL5192663

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192663.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192663.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192663.sdf

Formula	C₂₅H₂₅NO₅S
MW	451.54
InChIKey	HTVXKEMSHVKZOM-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	5.0003
PSA	113.1
MR	123.224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.53562
PM7_Total_Energy_ev	-5247.54199
PM7_Electronic_Energy_ev	-46945.4058
PM7_Dipole_Debye	1.61869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	428.61
PM7_COSMO_Volue_cubic_ang	540.43
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.938
PM7_Electronigativity_ev	4.938
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.966404379562044
OPENEYE_Name	4-[(1~{S})-1-[[2-[(3-methoxyphenyl)methyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILES	c1cc(cc(c1)OC)Cc2c(c3c(s2)COCC3)C(=O)NC(c4ccc(cc4)C(=O)O)C
Canonical_SMILES	COc1cccc(c1)Cc1sc2c(c1C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)CCOC2
InChI	1/C25H25NO5S/c1-15(17-6-8-18(9-7-17)25(28)29)26-24(27)23-20-10-11-31-14-22(20)32-21(23)13-16-4-3-5-19(12-16)30-2/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C25H25NO5S/c1-15(17-6-8-18(9-7-17)25(28)29)26-24(27)23-20-10-11-31-14-22(20)32-21(23)13-16-4-3-5-19(12-16)30-2/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
AuxInfo	1/1/N:22,23,1,4,7,5,6,2,3,19,21,8,24,20,25,13,12,9,14,11,16,15,10,17,18,26,27,28,30,31,29,32/E:(6,7)(8,9)(28,29)/F:22,23,1,4,7,5,6,2,3,19,21,8,24,20,25,13,12,9,14,11,16,15,10,17,18,26,27,30,28,31,29,32/E:(6,7)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;;s10;s5d6;s4d8;d7s8;d11;d10;s10;s9;s11;s15;s19;;;s13s16;s12s22;s17s25;d17;d18;s20s21;s18;s14s23;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s30;/rC:6.787,.3663,0;4.4734,5.7922,0;6.1235,5.256,0;5.787,.3619,0;4.1628,4.8362,0;5.8128,4.3,0;7.291,-.5035,0;5.7897,-1.3733,0;5.4522,5.9973,0;2.6938,.311,0;1.736,0,0;4.8309,4.0853,0;5.2858,-.5035,0;6.7948,-1.3777,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;5.7613,6.9483,0;.868,.5079,0;.868,-1.5037,0;;3.339,2.73,0;8.2962,-2.2414,0;4.2858,-.5035,0;4.2901,2.421,0;3.981,1.4699,0;2.3337,2.0052,0;5.0921,7.6915,0;0,-1.0058,0;6.7394,7.1562,0;7.2962,-2.2429,0;2.6938,-1.3184,0;7.0358,.8,0;4.1394,6.1643,0;6.6124,5.3607,0;5.5364,.7945,0;3.6734,4.7338,0;6.1485,3.9295,0;7.791,-.5013,0;5.5391,-1.8059,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;3.4935,3.2055,0;3.1845,2.2545,0;2.8635,2.8845,0;8.2954,-1.7414,0;8.2969,-2.7414,0;8.7962,-2.2407,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7656,2.2664,0;4.3156,1.0983,0;6.8939,7.6317,0;
Duplicates	CHEMBL5192663
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192663.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192663.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192663.sdf