CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106207 (6523)

Formula C₃₁H₃₈N₂O₇S

MW 582.71

InChIKey QZYARFJKDXHDLF-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.2

logP 5.0113

PSA 153.17

MR 157.531

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.75989

PM7_Total_Energy_ev -6938.17615

PM7_Electronic_Energy_ev -77528.86653

PM7_Dipole_Debye 7.50917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 492.11

PM7_COSMO_Volue_cubic_ang 717.57

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 3.065915714979954

OPENEYE_Name [4-[(2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-ethoxy-3-oxo-propyl]phenyl] benzoate

SMILES c1ccc(cc1)C(=O)Oc2ccc(cc2)CC(C(=O)OCC)NC(=O)C3(CCCC3)NC(=O)C(C(C)C)SC(=O)C

Canonical_SMILES CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C)Cc1ccc(cc1)OC(=O)c1ccccc1

InChI 1/C31H38N2O7S/c1-5-39-29(37)25(19-22-13-15-24(16-14-22)40-28(36)23-11-7-6-8-12-23)32-30(38)31(17-9-10-18-31)33-27(35)26(20(2)3)41-21(4)34/h6-8,11-16,20,25-26H,5,9-10,17-19H2,1-4H3,(H,32,38)(H,33,35)/f/h32-33H

InChI_3D 1S/C31H38N2O7S/c1-5-39-29(37)25(19-22-13-15-24(16-14-22)40-28(36)23-11-7-6-8-12-23)32-30(38)31(17-9-10-18-31)33-27(35)26(20(2)3)41-21(4)34/h6-8,11-16,20,25-26H,5,9-10,17-19H2,1-4H3,(H,32,38)(H,33,35)/t25-,26+/m0/s1

AuxInfo 1/1/N:24,25,26,23,28,1,2,3,18,19,4,5,6,7,8,9,20,21,27,31,17,11,10,12,30,29,15,13,16,14,22,32,33,38,36,34,37,35,40,39,41/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;;;;s18;s18;s19;s14s20s21;s17;;;;s11;s24;s15;s16s27;s25s26s29;s14s30;s15s22;d13;d14;d15;d16;d17;s12s13;s16s28;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.0233,0;-1.7335,6.0233,0;.0015,5.0181,0;-1.7335,5.0181,0;0,2.0104,0;-.866,6.5208,0;-.866,4.5104,0;0,3.0104,0;.634,9.3868,0;3.0053,11.7163,0;-.866,9.5208,0;1.8779,14.1098,0;3.1925,7.9858,0;3.864,8.729,0;2.2774,8.3925,0;3.3615,9.5988,0;2.384,9.3868,0;1.7713,15.1041,0;-3.4641,9.0208,0;3.7866,13.8114,0;4.8874,12.9237,0;-.866,7.5208,0;-2.5981,9.5208,0;2.8988,12.7106,0;-.866,8.5208,0;3.8931,12.8171,0;.134,8.5208,0;2.1975,11.1269,0;.866,3.5104,0;.134,10.2529,0;3.9197,11.3114,0;0,10.0208,0;1.0701,13.5204,0;-.866,3.5104,0;-1.7321,10.0208,0;2.7923,13.7049,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,6.2739,0;-2.1662,6.2739,0;.4352,4.7694,0;-2.1673,4.7694,0;3.5968,7.6915,0;2.9424,7.5528,0;4.2686,9.0227,0;4.1982,8.3571,0;2.1228,7.917,0;1.7885,8.497,0;3.2057,10.0738,0;3.818,9.8028,0;1.2742,15.0508,0;2.2685,15.1574,0;1.7181,15.6013,0;-3.7141,9.4538,0;-3.2141,8.5878,0;-3.8971,8.7708,0;4.2837,13.8647,0;3.2894,13.7582,0;3.7333,14.3086,0;4.8341,13.4208,0;4.9407,12.4265,0;5.3846,12.977,0;-.366,7.5208,0;-1.366,7.5208,0;-2.3481,9.0878,0;-2.8481,9.9538,0;2.4016,12.6573,0;-1.366,8.5208,0;3.9464,12.32,0;.384,8.0878,0;1.7403,11.3293,0;

Duplicates CHEMBL106207

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106207.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106207.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106207.sdf

Formula	C₃₁H₃₈N₂O₇S
MW	582.71
InChIKey	QZYARFJKDXHDLF-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.2
logP	5.0113
PSA	153.17
MR	157.531
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.75989
PM7_Total_Energy_ev	-6938.17615
PM7_Electronic_Energy_ev	-77528.86653
PM7_Dipole_Debye	7.50917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	492.11
PM7_COSMO_Volue_cubic_ang	717.57
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	3.065915714979954
OPENEYE_Name	[4-[(2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-ethoxy-3-oxo-propyl]phenyl] benzoate
SMILES	c1ccc(cc1)C(=O)Oc2ccc(cc2)CC(C(=O)OCC)NC(=O)C3(CCCC3)NC(=O)C(C(C)C)SC(=O)C
Canonical_SMILES	CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C)Cc1ccc(cc1)OC(=O)c1ccccc1
InChI	1/C31H38N2O7S/c1-5-39-29(37)25(19-22-13-15-24(16-14-22)40-28(36)23-11-7-6-8-12-23)32-30(38)31(17-9-10-18-31)33-27(35)26(20(2)3)41-21(4)34/h6-8,11-16,20,25-26H,5,9-10,17-19H2,1-4H3,(H,32,38)(H,33,35)/f/h32-33H
InChI_3D	1S/C31H38N2O7S/c1-5-39-29(37)25(19-22-13-15-24(16-14-22)40-28(36)23-11-7-6-8-12-23)32-30(38)31(17-9-10-18-31)33-27(35)26(20(2)3)41-21(4)34/h6-8,11-16,20,25-26H,5,9-10,17-19H2,1-4H3,(H,32,38)(H,33,35)/t25-,26+/m0/s1
AuxInfo	1/1/N:24,25,26,23,28,1,2,3,18,19,4,5,6,7,8,9,20,21,27,31,17,11,10,12,30,29,15,13,16,14,22,32,33,38,36,34,37,35,40,39,41/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;;;;s18;s18;s19;s14s20s21;s17;;;;s11;s24;s15;s16s27;s25s26s29;s14s30;s15s22;d13;d14;d15;d16;d17;s12s13;s16s28;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.0233,0;-1.7335,6.0233,0;.0015,5.0181,0;-1.7335,5.0181,0;0,2.0104,0;-.866,6.5208,0;-.866,4.5104,0;0,3.0104,0;.634,9.3868,0;3.0053,11.7163,0;-.866,9.5208,0;1.8779,14.1098,0;3.1925,7.9858,0;3.864,8.729,0;2.2774,8.3925,0;3.3615,9.5988,0;2.384,9.3868,0;1.7713,15.1041,0;-3.4641,9.0208,0;3.7866,13.8114,0;4.8874,12.9237,0;-.866,7.5208,0;-2.5981,9.5208,0;2.8988,12.7106,0;-.866,8.5208,0;3.8931,12.8171,0;.134,8.5208,0;2.1975,11.1269,0;.866,3.5104,0;.134,10.2529,0;3.9197,11.3114,0;0,10.0208,0;1.0701,13.5204,0;-.866,3.5104,0;-1.7321,10.0208,0;2.7923,13.7049,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,6.2739,0;-2.1662,6.2739,0;.4352,4.7694,0;-2.1673,4.7694,0;3.5968,7.6915,0;2.9424,7.5528,0;4.2686,9.0227,0;4.1982,8.3571,0;2.1228,7.917,0;1.7885,8.497,0;3.2057,10.0738,0;3.818,9.8028,0;1.2742,15.0508,0;2.2685,15.1574,0;1.7181,15.6013,0;-3.7141,9.4538,0;-3.2141,8.5878,0;-3.8971,8.7708,0;4.2837,13.8647,0;3.2894,13.7582,0;3.7333,14.3086,0;4.8341,13.4208,0;4.9407,12.4265,0;5.3846,12.977,0;-.366,7.5208,0;-1.366,7.5208,0;-2.3481,9.0878,0;-2.8481,9.9538,0;2.4016,12.6573,0;-1.366,8.5208,0;3.9464,12.32,0;.384,8.0878,0;1.7403,11.3293,0;
Duplicates	CHEMBL106207
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106207.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106207.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106207.sdf