CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195791 (2538523)

Formula C₂₄H₂₂ClNO₄S

MW 455.96

InChIKey ZLHLSYAIWLLSAW-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

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 4.22

logP 5.6451

PSA 103.87

MR 121.742

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.1864

PM7_Total_Energy_ev -5056.26688

PM7_Electronic_Energy_ev -45058.56358

PM7_Dipole_Debye 4.01402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 397.61

PM7_COSMO_Volue_cubic_ang 530.29

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.986432965671818

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

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

Canonical_SMILES Clc1cccc(c1)Cc1sc2c(c1C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)CCOC2

InChI 1/C24H22ClNO4S/c1-14(16-5-7-17(8-6-16)24(28)29)26-23(27)22-19-9-10-30-13-21(19)31-20(22)12-15-3-2-4-18(25)11-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C24H22ClNO4S/c1-14(16-5-7-17(8-6-16)24(28)29)26-23(27)22-19-9-10-30-13-21(19)31-20(22)12-15-3-2-4-18(25)11-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,27)(H,28,29)/t14-/m0/s1

AuxInfo 1/1/N:22,1,4,7,5,6,2,3,19,21,8,23,20,24,13,12,9,14,11,16,15,10,17,18,31,25,26,27,29,28,30/E:(5,6)(7,8)(28,29)/F:22,1,4,7,5,6,2,3,19,21,8,23,20,24,13,12,9,14,11,16,15,10,17,18,31,25,26,29,27,28,30/E:(5,6)(7,8)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;;s10;s5d6;s4d8;d7s8;d11;d10;s10;s9;s11;s15;s19;;s13s16;s12s22;s17s24;d17;d18;s20s21;s18;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s25;s29;/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;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;7.2962,-2.2429,0;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;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 CHEMBL5195791

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195791.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195791.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195791.sdf

Formula	C₂₄H₂₂ClNO₄S
MW	455.96
InChIKey	ZLHLSYAIWLLSAW-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
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	4.22
logP	5.6451
PSA	103.87
MR	121.742
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.1864
PM7_Total_Energy_ev	-5056.26688
PM7_Electronic_Energy_ev	-45058.56358
PM7_Dipole_Debye	4.01402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	397.61
PM7_COSMO_Volue_cubic_ang	530.29
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.986432965671818
OPENEYE_Name	4-[(1~{S})-1-[[2-[(3-chlorophenyl)methyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILES	c1cc(cc(c1)Cl)Cc2c(c3c(s2)COCC3)C(=O)NC(c4ccc(cc4)C(=O)O)C
Canonical_SMILES	Clc1cccc(c1)Cc1sc2c(c1C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)CCOC2
InChI	1/C24H22ClNO4S/c1-14(16-5-7-17(8-6-16)24(28)29)26-23(27)22-19-9-10-30-13-21(19)31-20(22)12-15-3-2-4-18(25)11-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C24H22ClNO4S/c1-14(16-5-7-17(8-6-16)24(28)29)26-23(27)22-19-9-10-30-13-21(19)31-20(22)12-15-3-2-4-18(25)11-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,27)(H,28,29)/t14-/m0/s1
AuxInfo	1/1/N:22,1,4,7,5,6,2,3,19,21,8,23,20,24,13,12,9,14,11,16,15,10,17,18,31,25,26,27,29,28,30/E:(5,6)(7,8)(28,29)/F:22,1,4,7,5,6,2,3,19,21,8,23,20,24,13,12,9,14,11,16,15,10,17,18,31,25,26,29,27,28,30/E:(5,6)(7,8)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;;s10;s5d6;s4d8;d7s8;d11;d10;s10;s9;s11;s15;s19;;s13s16;s12s22;s17s24;d17;d18;s20s21;s18;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s25;s29;/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;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;7.2962,-2.2429,0;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;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	CHEMBL5195791
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195791.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195791.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195791.sdf