CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39328 (12711)

Formula C₁₇H₂₁ClN₂O₂S

MW 352.88

InChIKey XGWIJUOSCAQSSV-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 5.3095

PSA 74.71

MR 98.6417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.33171

PM7_Total_Energy_ev -3779.78043

PM7_Electronic_Energy_ev -29242.887

PM7_Dipole_Debye 1.85463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 354.67

PM7_COSMO_Volue_cubic_ang 411.14

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -5.346

PM7_Electronigativity_ev 5.346

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 3.412910914736088

OPENEYE_Name (4~{S},5~{S})-5-(4-chlorophenyl)-~{N}-cyclohexyl-4-methyl-2-oxo-thiazolidine-3-carboxamide

SMILES c1cc(ccc1C2C(N(C(=O)S2)C(=O)NC3CCCCC3)C)Cl

Canonical_SMILES C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl

InChI 1/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1

AuxInfo 1/1/N:17,9,10,11,12,13,1,2,3,4,16,5,6,15,14,8,7,23,19,18,21,20,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;s11;s5;s12s13;s14;s16;s7s8s16;s8s15;d7;d8;s7s14;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s19;/rC:-1.8077,1.8129,0;-.3064,2.6825,0;-2.3116,2.6827,0;-.8102,3.5524,0;-.8077,1.8172,0;-1.8153,3.5569,0;1.3131,.9519,0;2.0284,-1.417,0;6.0011,-3.2153,0;5.7275,-2.2534,0;5.3091,-3.9372,0;4.7519,-2.011,0;4.3336,-3.6948,0;-.3065,.9519,0;4.0501,-2.7305,0;;.1814,-1.7406,0;1.0014,0,0;3.023,-1.3136,0;2.2646,1.2597,0;1.6206,-2.33,0;.5007,1.5426,0;-2.3166,4.4222,0;-2.0565,1.3792,0;.1936,2.6825,0;-2.8115,2.6806,0;-.5595,3.985,0;6.2957,-3.6193,0;6.4506,-2.9962,0;6.2248,-2.2017,0;5.7624,-1.7546,0;5.1066,-4.3944,0;5.7244,-4.2157,0;4.9558,-1.5545,0;4.3383,-1.7301,0;3.8366,-3.7495,0;4.3001,-4.1937,0;-.7634,.7488,0;3.6013,-2.951,0;-.4893,-.1031,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;3.2269,-.857,0;

Duplicates ChEBI39328

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39328.sdf

Formula	C₁₇H₂₁ClN₂O₂S
MW	352.88
InChIKey	XGWIJUOSCAQSSV-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	5.3095
PSA	74.71
MR	98.6417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.33171
PM7_Total_Energy_ev	-3779.78043
PM7_Electronic_Energy_ev	-29242.887
PM7_Dipole_Debye	1.85463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	354.67
PM7_COSMO_Volue_cubic_ang	411.14
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-5.346
PM7_Electronigativity_ev	5.346
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	3.412910914736088
OPENEYE_Name	(4~{S},5~{S})-5-(4-chlorophenyl)-~{N}-cyclohexyl-4-methyl-2-oxo-thiazolidine-3-carboxamide
SMILES	c1cc(ccc1C2C(N(C(=O)S2)C(=O)NC3CCCCC3)C)Cl
Canonical_SMILES	C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl
InChI	1/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1
AuxInfo	1/1/N:17,9,10,11,12,13,1,2,3,4,16,5,6,15,14,8,7,23,19,18,21,20,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;s11;s5;s12s13;s14;s16;s7s8s16;s8s15;d7;d8;s7s14;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s19;/rC:-1.8077,1.8129,0;-.3064,2.6825,0;-2.3116,2.6827,0;-.8102,3.5524,0;-.8077,1.8172,0;-1.8153,3.5569,0;1.3131,.9519,0;2.0284,-1.417,0;6.0011,-3.2153,0;5.7275,-2.2534,0;5.3091,-3.9372,0;4.7519,-2.011,0;4.3336,-3.6948,0;-.3065,.9519,0;4.0501,-2.7305,0;;.1814,-1.7406,0;1.0014,0,0;3.023,-1.3136,0;2.2646,1.2597,0;1.6206,-2.33,0;.5007,1.5426,0;-2.3166,4.4222,0;-2.0565,1.3792,0;.1936,2.6825,0;-2.8115,2.6806,0;-.5595,3.985,0;6.2957,-3.6193,0;6.4506,-2.9962,0;6.2248,-2.2017,0;5.7624,-1.7546,0;5.1066,-4.3944,0;5.7244,-4.2157,0;4.9558,-1.5545,0;4.3383,-1.7301,0;3.8366,-3.7495,0;4.3001,-4.1937,0;-.7634,.7488,0;3.6013,-2.951,0;-.4893,-.1031,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;3.2269,-.857,0;
Duplicates	ChEBI39328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39328.sdf