CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195971 (2538721)

Formula C₂₉H₃₀N₂O₅S

MW 518.63

InChIKey SOZHGLZXYRRBSQ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.2

logP 5.7721

PSA 109

MR 142.784

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.98112

PM7_Total_Energy_ev -5992.62613

PM7_Electronic_Energy_ev -57453.85971

PM7_Dipole_Debye 6.74011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.867

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 505.51

PM7_COSMO_Volue_cubic_ang 633.54

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 9.867

PM7_Energy_Gap_ev 9.275

PM7_Global_Hardness_ev 4.6375

PM7_Global_Softness_ev 0.215633423180593

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -1.159375

PM7_Electrophilicity_ev 2.948535876010782

OPENEYE_Name ~{N}-[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]-2-[(diacetylamino)methyl]benzamide

SMILES c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)c3ccccc3CN(C(=O)C)C(=O)C

Canonical_SMILES CC(=O)N(C(=O)C)Cc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1

InChI 1/C29H30N2O5S/c1-22(32)31(23(2)33)21-25-13-9-10-16-28(25)29(34)30-26(18-17-24-11-5-3-6-12-24)19-20-37(35,36)27-14-7-4-8-15-27/h3-16,19-20,26H,17-18,21H2,1-2H3,(H,30,34)/f/h30H

InChI_3D 1S/C29H30N2O5S/c1-22(32)31(23(2)33)21-25-13-9-10-16-28(25)29(34)30-26(18-17-24-11-5-3-6-12-24)19-20-37(35,36)27-14-7-4-8-15-27/h3-16,19-20,26H,17-18,21H2,1-2H3,(H,30,34)/b20-19+/t26-/m0/s1

AuxInfo 1/1/N:24,25,1,2,4,5,7,8,6,3,10,11,12,13,14,9,26,28,19,20,27,22,23,16,17,29,18,15,21,30,31,33,34,32,35,36,37/E:(1,2)(5,6)(7,8)(11,12)(14,15)(22,23)(32,33)(35,36)/F:m/E:m/CRV:37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;s6;s7;d8;d9;d10s11;d12s15;d13s14;;w19;s15;;;s22;s23;s16;s17;s26;s19s28;s21s29;s22s23s27;d21;d22;d23;;;s18s20d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;4.3391,4.5052,0;-4.7501,3.2723,0;-.8675,.4975,0;.8675,.4975,0;-5.2551,4.1354,0;4.342,5.5052,0;3.4745,4.0027,0;-3.75,3.2724,0;-.8675,1.5027,0;.8675,1.5027,0;-4.7551,5.0074,0;3.4715,6.0078,0;2.604,4.5053,0;-3.25,4.1444,0;0,2.0104,0;-3.75,5.0163,0;2.5981,5.5104,0;0,6.0104,0;.866,6.5104,0;-1.5,4.1444,0;-2.8846,8.2665,0;-1.382,7.4049,0;-3.8846,8.2635,0;-.8846,8.2724,0;0,3.0104,0;-2.8795,6.5345,0;0,4.0104,0;0,5.0104,0;-1,5.0104,0;-2.382,7.4019,0;-1,3.2783,0;-2.3872,9.134,0;-.8795,6.5404,0;2.232,6.8764,0;1.232,5.1444,0;1.732,6.0104,0;0,-.5,0;4.7721,4.2552,0;-4.9988,2.8386,0;-1.3001,.2469,0;1.3001,.2469,0;-5.7551,4.1332,0;4.7754,5.7546,0;3.4753,3.5027,0;-3.4994,2.8397,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.0077,5.439,0;3.473,6.5078,0;2.1717,4.254,0;-.433,6.2604,0;.866,7.0104,0;-3.8861,8.7635,0;-3.8831,7.7635,0;-4.3846,8.2621,0;-.4509,8.0237,0;-1.3183,8.5211,0;-.6359,8.7061,0;.5,3.0104,0;-.5,3.0104,0;-2.4457,6.2857,0;-3.3132,6.7832,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-1.25,5.4434,0;

Duplicates CHEMBL5195971

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195971.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195971.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195971.sdf

Formula	C₂₉H₃₀N₂O₅S
MW	518.63
InChIKey	SOZHGLZXYRRBSQ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.2
logP	5.7721
PSA	109
MR	142.784
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.98112
PM7_Total_Energy_ev	-5992.62613
PM7_Electronic_Energy_ev	-57453.85971
PM7_Dipole_Debye	6.74011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.867
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	505.51
PM7_COSMO_Volue_cubic_ang	633.54
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	9.867
PM7_Energy_Gap_ev	9.275
PM7_Global_Hardness_ev	4.6375
PM7_Global_Softness_ev	0.215633423180593
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-1.159375
PM7_Electrophilicity_ev	2.948535876010782
OPENEYE_Name	~{N}-[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]-2-[(diacetylamino)methyl]benzamide
SMILES	c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)c3ccccc3CN(C(=O)C)C(=O)C
Canonical_SMILES	CC(=O)N(C(=O)C)Cc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChI	1/C29H30N2O5S/c1-22(32)31(23(2)33)21-25-13-9-10-16-28(25)29(34)30-26(18-17-24-11-5-3-6-12-24)19-20-37(35,36)27-14-7-4-8-15-27/h3-16,19-20,26H,17-18,21H2,1-2H3,(H,30,34)/f/h30H
InChI_3D	1S/C29H30N2O5S/c1-22(32)31(23(2)33)21-25-13-9-10-16-28(25)29(34)30-26(18-17-24-11-5-3-6-12-24)19-20-37(35,36)27-14-7-4-8-15-27/h3-16,19-20,26H,17-18,21H2,1-2H3,(H,30,34)/b20-19+/t26-/m0/s1
AuxInfo	1/1/N:24,25,1,2,4,5,7,8,6,3,10,11,12,13,14,9,26,28,19,20,27,22,23,16,17,29,18,15,21,30,31,33,34,32,35,36,37/E:(1,2)(5,6)(7,8)(11,12)(14,15)(22,23)(32,33)(35,36)/F:m/E:m/CRV:37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;s6;s7;d8;d9;d10s11;d12s15;d13s14;;w19;s15;;;s22;s23;s16;s17;s26;s19s28;s21s29;s22s23s27;d21;d22;d23;;;s18s20d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;4.3391,4.5052,0;-4.7501,3.2723,0;-.8675,.4975,0;.8675,.4975,0;-5.2551,4.1354,0;4.342,5.5052,0;3.4745,4.0027,0;-3.75,3.2724,0;-.8675,1.5027,0;.8675,1.5027,0;-4.7551,5.0074,0;3.4715,6.0078,0;2.604,4.5053,0;-3.25,4.1444,0;0,2.0104,0;-3.75,5.0163,0;2.5981,5.5104,0;0,6.0104,0;.866,6.5104,0;-1.5,4.1444,0;-2.8846,8.2665,0;-1.382,7.4049,0;-3.8846,8.2635,0;-.8846,8.2724,0;0,3.0104,0;-2.8795,6.5345,0;0,4.0104,0;0,5.0104,0;-1,5.0104,0;-2.382,7.4019,0;-1,3.2783,0;-2.3872,9.134,0;-.8795,6.5404,0;2.232,6.8764,0;1.232,5.1444,0;1.732,6.0104,0;0,-.5,0;4.7721,4.2552,0;-4.9988,2.8386,0;-1.3001,.2469,0;1.3001,.2469,0;-5.7551,4.1332,0;4.7754,5.7546,0;3.4753,3.5027,0;-3.4994,2.8397,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.0077,5.439,0;3.473,6.5078,0;2.1717,4.254,0;-.433,6.2604,0;.866,7.0104,0;-3.8861,8.7635,0;-3.8831,7.7635,0;-4.3846,8.2621,0;-.4509,8.0237,0;-1.3183,8.5211,0;-.6359,8.7061,0;.5,3.0104,0;-.5,3.0104,0;-2.4457,6.2857,0;-3.3132,6.7832,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-1.25,5.4434,0;
Duplicates	CHEMBL5195971
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195971.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195971.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195971.sdf