CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199319_s0 (2542276)

Formula C₂₇H₂₇ClN₂O₃S

MW 495.03

InChIKey WVBLFTIUWULNJH-PKRZOPRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.98

logP 6.3358

PSA 83.94

MR 141.961

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.15871

PM7_Total_Energy_ev -5382.64051

PM7_Electronic_Energy_ev -52630.08278

PM7_Dipole_Debye 2.93228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 438.18

PM7_COSMO_Volue_cubic_ang 611.42

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.7915657114624506

OPENEYE_Name ~{N}-[4-(4-chlorophenyl)butyl]-3-[(2~{S})-3-(2-methoxyphenyl)-4-oxo-thiazolidin-2-yl]benzamide

SMILES c1ccc(c(c1)N2C(=O)CSC2c3cccc(c3)C(=O)NCCCCc4ccc(cc4)Cl)OC

Canonical_SMILES COc1ccccc1N1C(=O)CS[C@H]1c1cccc(c1)C(=O)NCCCCc1ccc(cc1)Cl

InChI 1/C27H27ClN2O3S/c1-33-24-11-3-2-10-23(24)30-25(31)18-34-27(30)21-9-6-8-20(17-21)26(32)29-16-5-4-7-19-12-14-22(28)15-13-19/h2-3,6,8-15,17,27H,4-5,7,16,18H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C27H27ClN2O3S/c1-33-24-11-3-2-10-23(24)30-25(31)18-34-27(30)21-9-6-8-20(17-21)26(32)29-16-5-4-7-19-12-14-22(28)15-13-19/h2-3,6,8-15,17,27H,4-5,7,16,18H2,1H3,(H,29,32)/t27-/m0/s1

AuxInfo 1/1/N:23,1,2,25,26,3,24,4,5,8,9,6,7,10,11,27,12,21,15,13,14,18,16,17,19,20,22,34,29,28,30,31,32,33/E:(12,13)(14,15)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;;s1;s2;d6;s7;;s4d12;d5s12;s6d7;d8;d9s16;s10d11;;s13;s19;s14;;s15;s24;s25;s26;s16s19s22;s20s27;d19;d20;s17s23;s21s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:1.7625,-2.536,0;2.7578,-2.4385,0;3.3226,2.6924,0;2.8209,3.5575,0;2.8191,1.8223,0;-3.1663,8.7669,0;-1.6617,9.6307,0;1.1757,-1.7263,0;3.1704,-1.5219,0;-3.6668,9.6387,0;-2.1621,10.5025,0;1.3174,2.6914,0;1.8209,3.5614,0;1.814,1.8174,0;-2.1663,8.7673,0;1.5883,-.8097,0;2.5877,-.7028,0;-3.1672,10.5109,0;;1.323,4.4286,0;-.3065,.9519,0;1.3131,.9519,0;3.9931,.3095,0;-1.6684,7.9001,0;-1.1706,7.0328,0;-.6727,6.1656,0;-.1748,5.2983,0;1.0014,0,0;.323,4.4311,0;-.5889,-.8082,0;1.8252,5.2934,0;2.9982,.2091,0;.5007,1.5426,0;-3.6651,11.3781,0;1.5573,-2.992,0;3.0494,-2.8446,0;3.8226,2.6926,0;3.0714,3.9902,0;3.0699,1.3898,0;-3.4168,8.3341,0;-1.1617,9.6288,0;.6783,-1.7773,0;3.668,-1.4731,0;-4.1668,9.6384,0;-1.9098,10.9341,0;.8174,2.6933,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;4.0434,-.188,0;3.9429,.807,0;4.4906,.3597,0;-1.2348,8.149,0;-2.1021,7.6512,0;-.7369,7.2818,0;-1.6042,6.7839,0;-.2391,6.4145,0;-1.1063,5.9167,0;.2588,5.5473,0;-.6085,5.0494,0;.072,3.9987,0;

Duplicates CHEMBL5199319_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199319_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199319_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199319_s0.sdf

Formula	C₂₇H₂₇ClN₂O₃S
MW	495.03
InChIKey	WVBLFTIUWULNJH-PKRZOPRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.98
logP	6.3358
PSA	83.94
MR	141.961
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.15871
PM7_Total_Energy_ev	-5382.64051
PM7_Electronic_Energy_ev	-52630.08278
PM7_Dipole_Debye	2.93228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	438.18
PM7_COSMO_Volue_cubic_ang	611.42
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.7915657114624506
OPENEYE_Name	~{N}-[4-(4-chlorophenyl)butyl]-3-[(2~{S})-3-(2-methoxyphenyl)-4-oxo-thiazolidin-2-yl]benzamide
SMILES	c1ccc(c(c1)N2C(=O)CSC2c3cccc(c3)C(=O)NCCCCc4ccc(cc4)Cl)OC
Canonical_SMILES	COc1ccccc1N1C(=O)CS[C@H]1c1cccc(c1)C(=O)NCCCCc1ccc(cc1)Cl
InChI	1/C27H27ClN2O3S/c1-33-24-11-3-2-10-23(24)30-25(31)18-34-27(30)21-9-6-8-20(17-21)26(32)29-16-5-4-7-19-12-14-22(28)15-13-19/h2-3,6,8-15,17,27H,4-5,7,16,18H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C27H27ClN2O3S/c1-33-24-11-3-2-10-23(24)30-25(31)18-34-27(30)21-9-6-8-20(17-21)26(32)29-16-5-4-7-19-12-14-22(28)15-13-19/h2-3,6,8-15,17,27H,4-5,7,16,18H2,1H3,(H,29,32)/t27-/m0/s1
AuxInfo	1/1/N:23,1,2,25,26,3,24,4,5,8,9,6,7,10,11,27,12,21,15,13,14,18,16,17,19,20,22,34,29,28,30,31,32,33/E:(12,13)(14,15)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;;s1;s2;d6;s7;;s4d12;d5s12;s6d7;d8;d9s16;s10d11;;s13;s19;s14;;s15;s24;s25;s26;s16s19s22;s20s27;d19;d20;s17s23;s21s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:1.7625,-2.536,0;2.7578,-2.4385,0;3.3226,2.6924,0;2.8209,3.5575,0;2.8191,1.8223,0;-3.1663,8.7669,0;-1.6617,9.6307,0;1.1757,-1.7263,0;3.1704,-1.5219,0;-3.6668,9.6387,0;-2.1621,10.5025,0;1.3174,2.6914,0;1.8209,3.5614,0;1.814,1.8174,0;-2.1663,8.7673,0;1.5883,-.8097,0;2.5877,-.7028,0;-3.1672,10.5109,0;;1.323,4.4286,0;-.3065,.9519,0;1.3131,.9519,0;3.9931,.3095,0;-1.6684,7.9001,0;-1.1706,7.0328,0;-.6727,6.1656,0;-.1748,5.2983,0;1.0014,0,0;.323,4.4311,0;-.5889,-.8082,0;1.8252,5.2934,0;2.9982,.2091,0;.5007,1.5426,0;-3.6651,11.3781,0;1.5573,-2.992,0;3.0494,-2.8446,0;3.8226,2.6926,0;3.0714,3.9902,0;3.0699,1.3898,0;-3.4168,8.3341,0;-1.1617,9.6288,0;.6783,-1.7773,0;3.668,-1.4731,0;-4.1668,9.6384,0;-1.9098,10.9341,0;.8174,2.6933,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;4.0434,-.188,0;3.9429,.807,0;4.4906,.3597,0;-1.2348,8.149,0;-2.1021,7.6512,0;-.7369,7.2818,0;-1.6042,6.7839,0;-.2391,6.4145,0;-1.1063,5.9167,0;.2588,5.5473,0;-.6085,5.0494,0;.072,3.9987,0;
Duplicates	CHEMBL5199319_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199319_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199319_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199319_s0.sdf