CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197880_s0 (2540784)

Formula C₂₈H₃₀N₂O₃S

MW 474.62

InChIKey CZNAFHBGZDKFPS-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

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 5.66

logP 5.9908

PSA 83.94

MR 141.917

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.55987

PM7_Total_Energy_ev -5279.15368

PM7_Electronic_Energy_ev -52411.63795

PM7_Dipole_Debye 1.82215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 446.04

PM7_COSMO_Volue_cubic_ang 605.09

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.7196946670005007

OPENEYE_Name 3-[(2~{S})-3-(2-methoxy-5-methyl-phenyl)-4-oxo-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide

SMILES c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)CS3)c4cc(ccc4OC)C

Canonical_SMILES COc1ccc(cc1N1C(=O)CS[C@H]1c1cccc(c1)C(=O)NCCCCc1ccccc1)C

InChI 1/C28H30N2O3S/c1-20-14-15-25(33-2)24(17-20)30-26(31)19-34-28(30)23-13-8-12-22(18-23)27(32)29-16-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-15,17-18,28H,6-7,11,16,19H2,1-2H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H30N2O3S/c1-20-14-15-25(33-2)24(17-20)30-26(31)19-34-28(30)23-13-8-12-22(18-23)27(32)29-16-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-15,17-18,28H,6-7,11,16,19H2,1-2H3,(H,29,32)/t28-/m0/s1

AuxInfo 1/1/N:23,24,1,2,3,26,27,4,7,8,25,5,6,9,10,28,12,11,21,16,15,13,14,17,18,19,20,22,30,29,31,32,33,34/E:(4,5)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;d9;;;s5d11;d6s11;d7s8;s9d12;s12;s10d17;;s13;s19;s14;s16;;s15;s25;s26;s27;s17s19s22;s20s28;d19;d20;s18s24;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:-3.1672,10.5109,0;-2.1672,10.5113,0;-3.6719,9.6475,0;3.3226,2.6924,0;2.8209,3.5575,0;2.8191,1.8223,0;-1.6667,9.6396,0;-3.1714,8.7758,0;2.7578,-2.4385,0;3.1704,-1.5219,0;1.3174,2.6914,0;1.1757,-1.7263,0;1.8209,3.5614,0;1.814,1.8174,0;-2.1663,8.7673,0;1.7625,-2.536,0;1.5883,-.8097,0;2.5877,-.7028,0;;1.323,4.4286,0;-.3065,.9519,0;1.3131,.9519,0;1.352,-3.4479,0;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;-3.4162,10.9445,0;-1.9168,10.9441,0;-4.1719,9.6495,0;3.8226,2.6926,0;3.0714,3.9902,0;3.0699,1.3898,0;-1.1667,9.6398,0;-3.4238,8.3441,0;3.0494,-2.8446,0;3.668,-1.4731,0;.8174,2.6933,0;.6783,-1.7773,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;1.808,-3.6532,0;.8961,-3.2427,0;1.1468,-3.9039,0;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 CHEMBL5197880_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197880_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197880_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197880_s0.sdf

Formula	C₂₈H₃₀N₂O₃S
MW	474.62
InChIKey	CZNAFHBGZDKFPS-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
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	5.66
logP	5.9908
PSA	83.94
MR	141.917
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.55987
PM7_Total_Energy_ev	-5279.15368
PM7_Electronic_Energy_ev	-52411.63795
PM7_Dipole_Debye	1.82215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	446.04
PM7_COSMO_Volue_cubic_ang	605.09
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.7196946670005007
OPENEYE_Name	3-[(2~{S})-3-(2-methoxy-5-methyl-phenyl)-4-oxo-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide
SMILES	c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)CS3)c4cc(ccc4OC)C
Canonical_SMILES	COc1ccc(cc1N1C(=O)CS[C@H]1c1cccc(c1)C(=O)NCCCCc1ccccc1)C
InChI	1/C28H30N2O3S/c1-20-14-15-25(33-2)24(17-20)30-26(31)19-34-28(30)23-13-8-12-22(18-23)27(32)29-16-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-15,17-18,28H,6-7,11,16,19H2,1-2H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H30N2O3S/c1-20-14-15-25(33-2)24(17-20)30-26(31)19-34-28(30)23-13-8-12-22(18-23)27(32)29-16-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-15,17-18,28H,6-7,11,16,19H2,1-2H3,(H,29,32)/t28-/m0/s1
AuxInfo	1/1/N:23,24,1,2,3,26,27,4,7,8,25,5,6,9,10,28,12,11,21,16,15,13,14,17,18,19,20,22,30,29,31,32,33,34/E:(4,5)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;d9;;;s5d11;d6s11;d7s8;s9d12;s12;s10d17;;s13;s19;s14;s16;;s15;s25;s26;s27;s17s19s22;s20s28;d19;d20;s18s24;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:-3.1672,10.5109,0;-2.1672,10.5113,0;-3.6719,9.6475,0;3.3226,2.6924,0;2.8209,3.5575,0;2.8191,1.8223,0;-1.6667,9.6396,0;-3.1714,8.7758,0;2.7578,-2.4385,0;3.1704,-1.5219,0;1.3174,2.6914,0;1.1757,-1.7263,0;1.8209,3.5614,0;1.814,1.8174,0;-2.1663,8.7673,0;1.7625,-2.536,0;1.5883,-.8097,0;2.5877,-.7028,0;;1.323,4.4286,0;-.3065,.9519,0;1.3131,.9519,0;1.352,-3.4479,0;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;-3.4162,10.9445,0;-1.9168,10.9441,0;-4.1719,9.6495,0;3.8226,2.6926,0;3.0714,3.9902,0;3.0699,1.3898,0;-1.1667,9.6398,0;-3.4238,8.3441,0;3.0494,-2.8446,0;3.668,-1.4731,0;.8174,2.6933,0;.6783,-1.7773,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;1.808,-3.6532,0;.8961,-3.2427,0;1.1468,-3.9039,0;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	CHEMBL5197880_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197880_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197880_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197880_s0.sdf