CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193692_s0 (2536215)

Formula C₂₈H₃₀N₂O₃S

MW 474.62

InChIKey CFAHLLYUCZZMBB-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 2

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 5.9

logP 6.0709

PSA 83.94

MR 141.758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.7694

PM7_Total_Energy_ev -5279.02122

PM7_Electronic_Energy_ev -52774.98623

PM7_Dipole_Debye 2.8792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 431.74

PM7_COSMO_Volue_cubic_ang 609.66

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.199

PM7_Global_Hardness_ev 4.0995

PM7_Global_Softness_ev 0.24393218685205512

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -1.024875

PM7_Electrophilicity_ev 2.794314215148189

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

SMILES c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)C(S3)C)c4ccccc4OC

Canonical_SMILES COc1ccccc1N1[C@@H](S[C@@H](C1=O)C)c1cccc(c1)C(=O)NCCCCc1ccccc1

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

InChI_3D 1S/C28H30N2O3S/c1-20-27(32)30(24-16-6-7-17-25(24)33-2)28(34-20)23-15-10-14-22(19-23)26(31)29-18-9-8-13-21-11-4-3-5-12-21/h3-7,10-12,14-17,19-20,28H,8-9,13,18H2,1-2H3,(H,29,31)/t20-,28+/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,26,27,6,9,10,25,7,8,11,12,28,13,22,16,14,15,17,18,20,19,21,30,29,32,31,33,34/E:(4,5)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s6;s2;d3;s4;s5;;s7d13;d8s13;d9s10;d11;d12s17;;s14;s15;s19;s22;;s16;s25;s26;s27;s17s19s21;s20s28;d19;d20;s18s24;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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;3.1747,-1.5125,0;2.7722,-2.428,0;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;2.5878,-.7028,0;1.7727,-2.5349,0;1.3174,2.6914,0;1.8209,3.5614,0;1.814,1.8174,0;-2.1663,8.7673,0;1.5883,-.8097,0;1.1757,-1.7263,0;;1.323,4.4286,0;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.2237,-2.7469,0;-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;.1813,-1.8326,0;.5007,1.5426,0;-3.4162,10.9445,0;-1.9168,10.9441,0;-4.1719,9.6495,0;3.6718,-1.4593,0;3.0674,-2.8315,0;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;2.791,-.246,0;1.5715,-2.9926,0;.8174,2.6933,0;1.7695,.7478,0;-.5571,1.3846,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-.6809,-2.5443,0;.2334,-2.9494,0;-.4263,-3.204,0;-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 CHEMBL5193692_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193692_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193692_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193692_s0.sdf

Formula	C₂₈H₃₀N₂O₃S
MW	474.62
InChIKey	CFAHLLYUCZZMBB-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	2
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	5.9
logP	6.0709
PSA	83.94
MR	141.758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.7694
PM7_Total_Energy_ev	-5279.02122
PM7_Electronic_Energy_ev	-52774.98623
PM7_Dipole_Debye	2.8792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	431.74
PM7_COSMO_Volue_cubic_ang	609.66
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.199
PM7_Global_Hardness_ev	4.0995
PM7_Global_Softness_ev	0.24393218685205512
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-1.024875
PM7_Electrophilicity_ev	2.794314215148189
OPENEYE_Name	3-[(2~{S},5~{R})-3-(2-methoxyphenyl)-5-methyl-4-oxo-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide
SMILES	c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)C(S3)C)c4ccccc4OC
Canonical_SMILES	COc1ccccc1N1[C@@H](S[C@@H](C1=O)C)c1cccc(c1)C(=O)NCCCCc1ccccc1
InChI	1/C28H30N2O3S/c1-20-27(32)30(24-16-6-7-17-25(24)33-2)28(34-20)23-15-10-14-22(19-23)26(31)29-18-9-8-13-21-11-4-3-5-12-21/h3-7,10-12,14-17,19-20,28H,8-9,13,18H2,1-2H3,(H,29,31)/f/h29H
InChI_3D	1S/C28H30N2O3S/c1-20-27(32)30(24-16-6-7-17-25(24)33-2)28(34-20)23-15-10-14-22(19-23)26(31)29-18-9-8-13-21-11-4-3-5-12-21/h3-7,10-12,14-17,19-20,28H,8-9,13,18H2,1-2H3,(H,29,31)/t20-,28+/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,26,27,6,9,10,25,7,8,11,12,28,13,22,16,14,15,17,18,20,19,21,30,29,32,31,33,34/E:(4,5)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s6;s2;d3;s4;s5;;s7d13;d8s13;d9s10;d11;d12s17;;s14;s15;s19;s22;;s16;s25;s26;s27;s17s19s21;s20s28;d19;d20;s18s24;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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;3.1747,-1.5125,0;2.7722,-2.428,0;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;2.5878,-.7028,0;1.7727,-2.5349,0;1.3174,2.6914,0;1.8209,3.5614,0;1.814,1.8174,0;-2.1663,8.7673,0;1.5883,-.8097,0;1.1757,-1.7263,0;;1.323,4.4286,0;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.2237,-2.7469,0;-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;.1813,-1.8326,0;.5007,1.5426,0;-3.4162,10.9445,0;-1.9168,10.9441,0;-4.1719,9.6495,0;3.6718,-1.4593,0;3.0674,-2.8315,0;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;2.791,-.246,0;1.5715,-2.9926,0;.8174,2.6933,0;1.7695,.7478,0;-.5571,1.3846,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-.6809,-2.5443,0;.2334,-2.9494,0;-.4263,-3.204,0;-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	CHEMBL5193692_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193692_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193692_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193692_s0.sdf