CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107196_p0 (7655)

Formula C₂₈H₄₁N₃O₇S

MW 563.71

InChIKey OCHIAGBEFHFLDL-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.98

logP 2.7479

PSA 159.57

MR 153.163

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.07505

PM7_Total_Energy_ev -6796.19855

PM7_Electronic_Energy_ev -76264.31114

PM7_Dipole_Debye 4.88753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 470.6

PM7_COSMO_Volue_cubic_ang 708.84

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -4.9605

PM7_Electronigativity_ev 4.9605

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 2.89727543270929

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

SMILES c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)CN3CCOCC3)O

Canonical_SMILES CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)CN1CCOCC1)Cc1ccc(cc1)O

InChI 1/C28H41N3O7S/c1-4-38-26(35)22(17-20-7-9-21(32)10-8-20)29-27(36)28(11-5-6-12-28)30-25(34)24(19(2)3)39-23(33)18-31-13-15-37-16-14-31/h7-10,19,22,24,32H,4-6,11-18H2,1-3H3,(H,29,36)(H,30,34)/f/h29-30H

InChI_3D 1S/C28H41N3O7S/c1-4-38-26(35)22(17-20-7-9-21(32)10-8-20)29-27(36)28(11-5-6-12-28)30-25(34)24(19(2)3)39-23(33)18-31-13-15-37-16-14-31/h7-10,19,22,24,32H,4-6,11-18H2,1-3H3,(H,29,36)(H,30,34)/t22-,24+/m0/s1

AuxInfo 1/1/N:20,21,22,25,11,12,1,2,3,4,13,14,15,16,17,18,23,24,28,5,6,27,10,26,8,9,7,19,30,31,29,37,35,33,34,32,36,38,39/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;;;s15;s16;s7s13s14;;;;s5;s10;s20;s8;s9s23;s21s22s26;s15s16s24;s7s27;s8s19;d7;d8;d9;d10;s17s18;s6;s9s25;s10s26;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s31;s37;/rC:-4.3598,1.036,0;-2.6347,.8511,0;-4.2527,2.0354,0;-2.5276,1.8506,0;-3.5503,.4489,0;-3.3361,2.4478,0;-3.0621,-3.1235,0;-.9985,-3.9975,0;-4.7577,-1.4332,0;.8675,-2.4975,0;-4.7278,-5.5182,0;-4.0603,-6.265,0;-4.2258,-4.6516,0;-3.142,-5.8581,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.2485,-4.8635,0;-7.3357,-2.028,0;1.0015,-4.9975,0;2.0015,-3.9975,0;-3.6568,-.5455,0;.8675,-1.4975,0;-6.3414,-2.1345,0;.0015,-3.9975,0;-3.7634,-1.5398,0;1.0015,-3.9975,0;.8675,-.4975,0;-3.8699,-2.5341,0;-1.4985,-4.8635,0;-2.1477,-2.7186,0;-1.4985,-3.1315,0;-5.1625,-.5188,0;1.7335,-2.9975,0;.8675,1.5129,0;-3.2295,3.4421,0;-5.3471,-2.241,0;.0015,-2.9975,0;-4.8167,.8328,0;-2.2312,.5558,0;-4.6575,2.3289,0;-2.0698,2.0517,0;-5.0634,-5.8888,0;-5.1316,-5.2234,0;-3.8113,-6.6986,0;-4.4657,-6.5577,0;-4.6822,-4.4472,0;-4.0698,-4.1766,0;-2.653,-5.7538,0;-2.9877,-6.3337,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-7.389,-2.5251,0;-7.2824,-1.5308,0;-7.8329,-1.9747,0;.5015,-4.9975,0;1.5015,-4.9975,0;1.0015,-5.4975,0;2.0015,-4.4975,0;2.0015,-3.4975,0;2.5015,-3.9975,0;-3.1597,-.5987,0;-4.154,-.4922,0;.3675,-1.4975,0;1.3675,-1.4975,0;-6.2881,-1.6373,0;-6.3947,-2.6316,0;.0015,-4.4975,0;-3.2662,-1.593,0;1.0015,-3.4975,0;-4.3271,-2.7365,0;-1.2485,-5.2965,0;-3.6334,3.7368,0;

Duplicates CHEMBL107196_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107196_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107196_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107196_p0.sdf

Formula	C₂₈H₄₁N₃O₇S
MW	563.71
InChIKey	OCHIAGBEFHFLDL-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.98
logP	2.7479
PSA	159.57
MR	153.163
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.07505
PM7_Total_Energy_ev	-6796.19855
PM7_Electronic_Energy_ev	-76264.31114
PM7_Dipole_Debye	4.88753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	470.6
PM7_COSMO_Volue_cubic_ang	708.84
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-4.9605
PM7_Electronigativity_ev	4.9605
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	2.89727543270929
OPENEYE_Name	ethyl (2~{S})-3-(4-hydroxyphenyl)-2-[[1-[[(2~{R})-3-methyl-2-(2-morpholinoacetyl)sulfanyl-butanoyl]amino]cyclopentanecarbonyl]amino]propanoate
SMILES	c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)CN3CCOCC3)O
Canonical_SMILES	CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)CN1CCOCC1)Cc1ccc(cc1)O
InChI	1/C28H41N3O7S/c1-4-38-26(35)22(17-20-7-9-21(32)10-8-20)29-27(36)28(11-5-6-12-28)30-25(34)24(19(2)3)39-23(33)18-31-13-15-37-16-14-31/h7-10,19,22,24,32H,4-6,11-18H2,1-3H3,(H,29,36)(H,30,34)/f/h29-30H
InChI_3D	1S/C28H41N3O7S/c1-4-38-26(35)22(17-20-7-9-21(32)10-8-20)29-27(36)28(11-5-6-12-28)30-25(34)24(19(2)3)39-23(33)18-31-13-15-37-16-14-31/h7-10,19,22,24,32H,4-6,11-18H2,1-3H3,(H,29,36)(H,30,34)/t22-,24+/m0/s1
AuxInfo	1/1/N:20,21,22,25,11,12,1,2,3,4,13,14,15,16,17,18,23,24,28,5,6,27,10,26,8,9,7,19,30,31,29,37,35,33,34,32,36,38,39/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;;;s15;s16;s7s13s14;;;;s5;s10;s20;s8;s9s23;s21s22s26;s15s16s24;s7s27;s8s19;d7;d8;d9;d10;s17s18;s6;s9s25;s10s26;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s31;s37;/rC:-4.3598,1.036,0;-2.6347,.8511,0;-4.2527,2.0354,0;-2.5276,1.8506,0;-3.5503,.4489,0;-3.3361,2.4478,0;-3.0621,-3.1235,0;-.9985,-3.9975,0;-4.7577,-1.4332,0;.8675,-2.4975,0;-4.7278,-5.5182,0;-4.0603,-6.265,0;-4.2258,-4.6516,0;-3.142,-5.8581,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.2485,-4.8635,0;-7.3357,-2.028,0;1.0015,-4.9975,0;2.0015,-3.9975,0;-3.6568,-.5455,0;.8675,-1.4975,0;-6.3414,-2.1345,0;.0015,-3.9975,0;-3.7634,-1.5398,0;1.0015,-3.9975,0;.8675,-.4975,0;-3.8699,-2.5341,0;-1.4985,-4.8635,0;-2.1477,-2.7186,0;-1.4985,-3.1315,0;-5.1625,-.5188,0;1.7335,-2.9975,0;.8675,1.5129,0;-3.2295,3.4421,0;-5.3471,-2.241,0;.0015,-2.9975,0;-4.8167,.8328,0;-2.2312,.5558,0;-4.6575,2.3289,0;-2.0698,2.0517,0;-5.0634,-5.8888,0;-5.1316,-5.2234,0;-3.8113,-6.6986,0;-4.4657,-6.5577,0;-4.6822,-4.4472,0;-4.0698,-4.1766,0;-2.653,-5.7538,0;-2.9877,-6.3337,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-7.389,-2.5251,0;-7.2824,-1.5308,0;-7.8329,-1.9747,0;.5015,-4.9975,0;1.5015,-4.9975,0;1.0015,-5.4975,0;2.0015,-4.4975,0;2.0015,-3.4975,0;2.5015,-3.9975,0;-3.1597,-.5987,0;-4.154,-.4922,0;.3675,-1.4975,0;1.3675,-1.4975,0;-6.2881,-1.6373,0;-6.3947,-2.6316,0;.0015,-4.4975,0;-3.2662,-1.593,0;1.0015,-3.4975,0;-4.3271,-2.7365,0;-1.2485,-5.2965,0;-3.6334,3.7368,0;
Duplicates	CHEMBL107196_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107196_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107196_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107196_p0.sdf