CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186935 (2528817)

Formula C₂₅H₂₅NO₄S

MW 435.54

InChIKey KQLACKLPRBHBAL-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 5.3001

PSA 103.87

MR 121.698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.20585

PM7_Total_Energy_ev -4952.81055

PM7_Electronic_Energy_ev -44845.80535

PM7_Dipole_Debye 3.60344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 401.24

PM7_COSMO_Volue_cubic_ang 530.29

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 2.863833859816426

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

SMILES c1cc(ccc1C(=O)O)C(C)NC(=O)c2c3c(sc2Cc4ccc(cc4)C)COCC3

Canonical_SMILES Cc1ccc(cc1)Cc1sc2c(c1C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)CCOC2

InChI 1/C25H25NO4S/c1-15-3-5-17(6-4-15)13-21-23(20-11-12-30-14-22(20)31-21)24(27)26-16(2)18-7-9-19(10-8-18)25(28)29/h3-10,16H,11-14H2,1-2H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C25H25NO4S/c1-15-3-5-17(6-4-15)13-21-23(20-11-12-30-14-22(20)31-21)24(27)26-16(2)18-7-9-19(10-8-18)25(28)29/h3-10,16H,11-14H2,1-2H3,(H,26,27)(H,28,29)/t16-/m0/s1

AuxInfo 1/1/N:22,23,5,6,7,8,3,4,1,2,19,21,24,20,12,25,13,14,9,11,16,15,10,17,18,26,27,28,30,29,31/E:(3,4)(5,6)(7,8)(9,10)(28,29)/F:22,23,5,6,7,8,3,4,1,2,19,21,24,20,12,25,13,14,9,11,16,15,10,17,18,26,27,30,28,29,31/E:(3,4)(5,6)(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;;s10;s5d6;s7d8;s3d4;d11;d10;s10;s9;s11;s15;s19;s12;;s13s16;s14s23;s17s25;d17;d18;s20s21;s18;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:4.4734,5.7922,0;6.1235,5.256,0;4.1628,4.8362,0;5.8128,4.3,0;6.7988,-1.3709,0;6.7986,.3641,0;5.7936,-1.371,0;5.7934,.364,0;5.4522,5.9973,0;2.6938,.311,0;1.736,0,0;7.2962,-.5034,0;5.2858,-.5035,0;4.8309,4.0853,0;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;;8.2962,-.5033,0;3.339,2.73,0;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;2.6938,-1.3184,0;4.1394,6.1643,0;6.6124,5.3607,0;3.6734,4.7338,0;6.1485,3.9295,0;7.0494,-1.8035,0;7.0493,.7968,0;5.5449,-1.8047,0;5.5447,.7978,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;8.2962,-.0033,0;8.2962,-1.0033,0;8.7962,-.5033,0;3.4935,3.2055,0;3.1845,2.2545,0;2.8635,2.8845,0;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 CHEMBL5186935

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186935.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186935.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186935.sdf

Formula	C₂₅H₂₅NO₄S
MW	435.54
InChIKey	KQLACKLPRBHBAL-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	5.3001
PSA	103.87
MR	121.698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.20585
PM7_Total_Energy_ev	-4952.81055
PM7_Electronic_Energy_ev	-44845.80535
PM7_Dipole_Debye	3.60344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	401.24
PM7_COSMO_Volue_cubic_ang	530.29
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	2.863833859816426
OPENEYE_Name	4-[(1~{S})-1-[[2-(p-tolylmethyl)-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C(C)NC(=O)c2c3c(sc2Cc4ccc(cc4)C)COCC3
Canonical_SMILES	Cc1ccc(cc1)Cc1sc2c(c1C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)CCOC2
InChI	1/C25H25NO4S/c1-15-3-5-17(6-4-15)13-21-23(20-11-12-30-14-22(20)31-21)24(27)26-16(2)18-7-9-19(10-8-18)25(28)29/h3-10,16H,11-14H2,1-2H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C25H25NO4S/c1-15-3-5-17(6-4-15)13-21-23(20-11-12-30-14-22(20)31-21)24(27)26-16(2)18-7-9-19(10-8-18)25(28)29/h3-10,16H,11-14H2,1-2H3,(H,26,27)(H,28,29)/t16-/m0/s1
AuxInfo	1/1/N:22,23,5,6,7,8,3,4,1,2,19,21,24,20,12,25,13,14,9,11,16,15,10,17,18,26,27,28,30,29,31/E:(3,4)(5,6)(7,8)(9,10)(28,29)/F:22,23,5,6,7,8,3,4,1,2,19,21,24,20,12,25,13,14,9,11,16,15,10,17,18,26,27,30,28,29,31/E:(3,4)(5,6)(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;;s10;s5d6;s7d8;s3d4;d11;d10;s10;s9;s11;s15;s19;s12;;s13s16;s14s23;s17s25;d17;d18;s20s21;s18;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:4.4734,5.7922,0;6.1235,5.256,0;4.1628,4.8362,0;5.8128,4.3,0;6.7988,-1.3709,0;6.7986,.3641,0;5.7936,-1.371,0;5.7934,.364,0;5.4522,5.9973,0;2.6938,.311,0;1.736,0,0;7.2962,-.5034,0;5.2858,-.5035,0;4.8309,4.0853,0;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;;8.2962,-.5033,0;3.339,2.73,0;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;2.6938,-1.3184,0;4.1394,6.1643,0;6.6124,5.3607,0;3.6734,4.7338,0;6.1485,3.9295,0;7.0494,-1.8035,0;7.0493,.7968,0;5.5449,-1.8047,0;5.5447,.7978,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;8.2962,-.0033,0;8.2962,-1.0033,0;8.7962,-.5033,0;3.4935,3.2055,0;3.1845,2.2545,0;2.8635,2.8845,0;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	CHEMBL5186935
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186935.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186935.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186935.sdf