CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107144 (7598)

Formula C₂₅H₃₆N₂O₆S

MW 492.63

InChIKey VJKXGJXCNBVCMG-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.8878

PSA 147.1

MR 132.96

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.71664

PM7_Total_Energy_ev -5879.39193

PM7_Electronic_Energy_ev -61600.02385

PM7_Dipole_Debye 6.16669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 420.13

PM7_COSMO_Volue_cubic_ang 620.17

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 3.1490746209824136

OPENEYE_Name propyl (2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)OCCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C)O

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

InChI 1/C25H36N2O6S/c1-5-14-33-23(31)20(15-18-8-10-19(29)11-9-18)26-24(32)25(12-6-7-13-25)27-22(30)21(16(2)3)34-17(4)28/h8-11,16,20-21,29H,5-7,12-15H2,1-4H3,(H,26,32)(H,27,30)/f/h26-27H

InChI_3D 1S/C25H36N2O6S/c1-5-14-33-23(31)20(15-18-8-10-19(29)11-9-18)26-24(32)25(12-6-7-13-25)27-22(30)21(16(2)3)34-17(4)28/h8-11,16,20-21,29H,5-7,12-15H2,1-4H3,(H,26,32)(H,27,30)/t20-,21+/m0/s1

AuxInfo 1/1/N:17,18,19,16,21,11,12,1,2,3,4,13,14,22,20,25,10,5,6,24,23,8,9,7,15,26,27,31,32,29,30,28,33,34/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;s10;;;;s5;s17;s21;s8;s9s20;s18s19s23;s7s24;s8s15;d7;d8;d9;d10;s6;s9s22;s10s23;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-3.9513,-4.4498,0;1,-2,0;-5.2439,-6.465,0;-4.0585,-1.465,0;-4.73,-2.2082,0;-3.1435,-1.8717,0;-4.2275,-3.078,0;-3.25,-2.866,0;-6.2382,-6.5715,0;4.5,-1.134,0;-2.7439,-6.3318,0;-3.6316,-7.4327,0;0,-1,0;3.5,-1.134,0;2.5,-1.134,0;-3.8447,-5.4441,0;0,-2,0;-3.7382,-6.4384,0;-1,-2,0;-3.1435,-3.8603,0;-1,-3.7321,0;-4.8656,-4.0449,0;1.5,-2.866,0;-4.6545,-7.2728,0;0,3.0104,0;1.5,-1.134,0;-4.839,-5.5506,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4628,-1.1707,0;-3.8085,-1.032,0;-5.1346,-2.5019,0;-5.0642,-1.8363,0;-2.9888,-1.3962,0;-2.6545,-1.9762,0;-4.0717,-3.553,0;-4.684,-3.282,0;-6.185,-7.0687,0;-6.2915,-6.0744,0;-6.7354,-6.6248,0;4.5,-.634,0;4.5,-1.634,0;5,-1.134,0;-2.7972,-5.8347,0;-2.6906,-6.829,0;-2.2467,-6.2786,0;-3.1345,-7.3794,0;-4.1288,-7.486,0;-3.5784,-7.9298,0;.5,-1,0;-.5,-1,0;3.5,-1.634,0;3.5,-.634,0;2.5,-1.634,0;2.5,-.634,0;-3.3476,-5.3908,0;0,-2.5,0;-4.2353,-6.4916,0;-1.25,-1.567,0;-2.6863,-4.0628,0;-.433,3.2604,0;

Duplicates CHEMBL107144

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107144.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107144.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107144.sdf

Formula	C₂₅H₃₆N₂O₆S
MW	492.63
InChIKey	VJKXGJXCNBVCMG-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.8878
PSA	147.1
MR	132.96
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.71664
PM7_Total_Energy_ev	-5879.39193
PM7_Electronic_Energy_ev	-61600.02385
PM7_Dipole_Debye	6.16669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	420.13
PM7_COSMO_Volue_cubic_ang	620.17
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	3.1490746209824136
OPENEYE_Name	propyl (2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OCCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C)O
Canonical_SMILES	CCCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C)Cc1ccc(cc1)O
InChI	1/C25H36N2O6S/c1-5-14-33-23(31)20(15-18-8-10-19(29)11-9-18)26-24(32)25(12-6-7-13-25)27-22(30)21(16(2)3)34-17(4)28/h8-11,16,20-21,29H,5-7,12-15H2,1-4H3,(H,26,32)(H,27,30)/f/h26-27H
InChI_3D	1S/C25H36N2O6S/c1-5-14-33-23(31)20(15-18-8-10-19(29)11-9-18)26-24(32)25(12-6-7-13-25)27-22(30)21(16(2)3)34-17(4)28/h8-11,16,20-21,29H,5-7,12-15H2,1-4H3,(H,26,32)(H,27,30)/t20-,21+/m0/s1
AuxInfo	1/1/N:17,18,19,16,21,11,12,1,2,3,4,13,14,22,20,25,10,5,6,24,23,8,9,7,15,26,27,31,32,29,30,28,33,34/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;s10;;;;s5;s17;s21;s8;s9s20;s18s19s23;s7s24;s8s15;d7;d8;d9;d10;s6;s9s22;s10s23;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-3.9513,-4.4498,0;1,-2,0;-5.2439,-6.465,0;-4.0585,-1.465,0;-4.73,-2.2082,0;-3.1435,-1.8717,0;-4.2275,-3.078,0;-3.25,-2.866,0;-6.2382,-6.5715,0;4.5,-1.134,0;-2.7439,-6.3318,0;-3.6316,-7.4327,0;0,-1,0;3.5,-1.134,0;2.5,-1.134,0;-3.8447,-5.4441,0;0,-2,0;-3.7382,-6.4384,0;-1,-2,0;-3.1435,-3.8603,0;-1,-3.7321,0;-4.8656,-4.0449,0;1.5,-2.866,0;-4.6545,-7.2728,0;0,3.0104,0;1.5,-1.134,0;-4.839,-5.5506,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4628,-1.1707,0;-3.8085,-1.032,0;-5.1346,-2.5019,0;-5.0642,-1.8363,0;-2.9888,-1.3962,0;-2.6545,-1.9762,0;-4.0717,-3.553,0;-4.684,-3.282,0;-6.185,-7.0687,0;-6.2915,-6.0744,0;-6.7354,-6.6248,0;4.5,-.634,0;4.5,-1.634,0;5,-1.134,0;-2.7972,-5.8347,0;-2.6906,-6.829,0;-2.2467,-6.2786,0;-3.1345,-7.3794,0;-4.1288,-7.486,0;-3.5784,-7.9298,0;.5,-1,0;-.5,-1,0;3.5,-1.634,0;3.5,-.634,0;2.5,-1.634,0;2.5,-.634,0;-3.3476,-5.3908,0;0,-2.5,0;-4.2353,-6.4916,0;-1.25,-1.567,0;-2.6863,-4.0628,0;-.433,3.2604,0;
Duplicates	CHEMBL107144
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107144.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107144.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107144.sdf