CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110720 (11598)

Formula C₃₁H₄₆N₂O₆S

MW 574.77

InChIKey LBDRYZKFAMCMJI-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 18

Unbranched_Chain 5

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 2

XLogP3 0

XLogP 5.81

logP 5.8383

PSA 147.1

MR 159.688

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.34182

PM7_Total_Energy_ev -6752.12166

PM7_Electronic_Energy_ev -79562.86159

PM7_Dipole_Debye 6.06327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 489.7

PM7_COSMO_Volue_cubic_ang 743.11

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 2.918547472110135

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

SMILES c1cc(ccc1CC(C(=O)OCCCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C3CCCCC3)O

Canonical_SMILES CCCCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C1CCCCC1)Cc1ccc(cc1)O

InChI 1/C31H46N2O6S/c1-4-5-19-39-28(36)25(20-22-13-15-24(34)16-14-22)32-30(38)31(17-9-10-18-31)33-27(35)26(21(2)3)40-29(37)23-11-7-6-8-12-23/h13-16,21,23,25-26,34H,4-12,17-20H2,1-3H3,(H,32,38)(H,33,35)/f/h32-33H

InChI_3D 1S/C31H46N2O6S/c1-4-5-19-39-28(36)25(20-22-13-15-24(34)16-14-22)32-30(38)31(17-9-10-18-31)33-27(35)26(21(2)3)40-29(37)23-11-7-6-8-12-23/h13-16,21,23,25-26,34H,4-12,17-20H2,1-3H3,(H,32,38)(H,33,35)/t25-,26+/m0/s1

AuxInfo 1/1/N:22,23,24,26,27,11,12,13,14,15,16,17,1,2,3,4,18,19,28,25,31,5,20,6,30,29,9,10,8,7,21,32,33,38,36,37,35,34,39,40/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;;s14;s12;s13;s14;s15;s8s16s17;s7s18s19;;;;s5;s22;s26;s27;s9;s10s25;s23s24s29;s7s30;s9s21;d7;d8;d9;d10;s6;s10s28;s8s29;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s38;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-4.4661,-7.7735,0;-3.8714,-5.1955,0;0,-3,0;-5.4038,-11.1803,0;-5.8448,-10.2828,0;-4.4064,-11.2529,0;-4.0585,-1.465,0;-4.73,-2.2082,0;-5.2828,-9.4494,0;-3.8443,-10.4195,0;-3.1435,-1.8717,0;-4.2275,-3.078,0;-4.2797,-9.5136,0;-3.25,-2.866,0;4.3301,-1.5,0;-2.664,-7.0776,0;-1.7762,-5.9767,0;0,-1,0;3.4641,-2,0;2.5981,-2.5,0;1.7321,-3,0;-3.7648,-6.1898,0;0,-2,0;-2.7705,-6.0833,0;-1,-2,0;-3.0635,-4.6061,0;-1,-3.7321,0;-5.3805,-7.3686,0;-4.7857,-4.7906,0;-.866,-3.5,0;0,3.0104,0;.866,-3.5,0;-3.6583,-7.1841,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3519,-11.6776,0;-5.8842,-11.3186,0;-6.2487,-10.5775,0;-6.2048,-9.9359,0;-3.9498,-11.4567,0;-4.5282,-11.7378,0;-4.4628,-1.1707,0;-3.8085,-1.032,0;-5.1346,-2.5019,0;-5.0642,-1.8363,0;-5.7399,-9.247,0;-5.1637,-8.9638,0;-3.4387,-10.1272,0;-3.4853,-10.7676,0;-2.9888,-1.3962,0;-2.6545,-1.9762,0;-4.0717,-3.553,0;-4.684,-3.282,0;-3.7988,-9.3767,0;4.5801,-1.933,0;4.7631,-1.25,0;4.0801,-1.067,0;-3.1611,-7.1308,0;-2.1668,-7.0243,0;-2.6107,-7.5747,0;-1.7229,-6.4739,0;-1.8295,-5.4796,0;-1.2791,-5.9234,0;.5,-1,0;-.5,-1,0;3.2141,-1.567,0;3.7141,-2.433,0;2.3481,-2.067,0;2.8481,-2.933,0;1.4821,-2.567,0;1.9821,-3.433,0;-4.262,-6.2431,0;.5,-2,0;-2.8238,-5.5861,0;-1.25,-1.567,0;-2.6064,-4.8085,0;-.433,3.2604,0;

Duplicates CHEMBL110720

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110720.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110720.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110720.sdf

Formula	C₃₁H₄₆N₂O₆S
MW	574.77
InChIKey	LBDRYZKFAMCMJI-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	18
Unbranched_Chain	5
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	2
XLogP3	0
XLogP	5.81
logP	5.8383
PSA	147.1
MR	159.688
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.34182
PM7_Total_Energy_ev	-6752.12166
PM7_Electronic_Energy_ev	-79562.86159
PM7_Dipole_Debye	6.06327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	489.7
PM7_COSMO_Volue_cubic_ang	743.11
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	2.918547472110135
OPENEYE_Name	butyl (2~{S})-2-[[1-[[(2~{R})-2-(cyclohexanecarbonylsulfanyl)-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OCCCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C3CCCCC3)O
Canonical_SMILES	CCCCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C1CCCCC1)Cc1ccc(cc1)O
InChI	1/C31H46N2O6S/c1-4-5-19-39-28(36)25(20-22-13-15-24(34)16-14-22)32-30(38)31(17-9-10-18-31)33-27(35)26(21(2)3)40-29(37)23-11-7-6-8-12-23/h13-16,21,23,25-26,34H,4-12,17-20H2,1-3H3,(H,32,38)(H,33,35)/f/h32-33H
InChI_3D	1S/C31H46N2O6S/c1-4-5-19-39-28(36)25(20-22-13-15-24(34)16-14-22)32-30(38)31(17-9-10-18-31)33-27(35)26(21(2)3)40-29(37)23-11-7-6-8-12-23/h13-16,21,23,25-26,34H,4-12,17-20H2,1-3H3,(H,32,38)(H,33,35)/t25-,26+/m0/s1
AuxInfo	1/1/N:22,23,24,26,27,11,12,13,14,15,16,17,1,2,3,4,18,19,28,25,31,5,20,6,30,29,9,10,8,7,21,32,33,38,36,37,35,34,39,40/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;;s14;s12;s13;s14;s15;s8s16s17;s7s18s19;;;;s5;s22;s26;s27;s9;s10s25;s23s24s29;s7s30;s9s21;d7;d8;d9;d10;s6;s10s28;s8s29;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s38;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-4.4661,-7.7735,0;-3.8714,-5.1955,0;0,-3,0;-5.4038,-11.1803,0;-5.8448,-10.2828,0;-4.4064,-11.2529,0;-4.0585,-1.465,0;-4.73,-2.2082,0;-5.2828,-9.4494,0;-3.8443,-10.4195,0;-3.1435,-1.8717,0;-4.2275,-3.078,0;-4.2797,-9.5136,0;-3.25,-2.866,0;4.3301,-1.5,0;-2.664,-7.0776,0;-1.7762,-5.9767,0;0,-1,0;3.4641,-2,0;2.5981,-2.5,0;1.7321,-3,0;-3.7648,-6.1898,0;0,-2,0;-2.7705,-6.0833,0;-1,-2,0;-3.0635,-4.6061,0;-1,-3.7321,0;-5.3805,-7.3686,0;-4.7857,-4.7906,0;-.866,-3.5,0;0,3.0104,0;.866,-3.5,0;-3.6583,-7.1841,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3519,-11.6776,0;-5.8842,-11.3186,0;-6.2487,-10.5775,0;-6.2048,-9.9359,0;-3.9498,-11.4567,0;-4.5282,-11.7378,0;-4.4628,-1.1707,0;-3.8085,-1.032,0;-5.1346,-2.5019,0;-5.0642,-1.8363,0;-5.7399,-9.247,0;-5.1637,-8.9638,0;-3.4387,-10.1272,0;-3.4853,-10.7676,0;-2.9888,-1.3962,0;-2.6545,-1.9762,0;-4.0717,-3.553,0;-4.684,-3.282,0;-3.7988,-9.3767,0;4.5801,-1.933,0;4.7631,-1.25,0;4.0801,-1.067,0;-3.1611,-7.1308,0;-2.1668,-7.0243,0;-2.6107,-7.5747,0;-1.7229,-6.4739,0;-1.8295,-5.4796,0;-1.2791,-5.9234,0;.5,-1,0;-.5,-1,0;3.2141,-1.567,0;3.7141,-2.433,0;2.3481,-2.067,0;2.8481,-2.933,0;1.4821,-2.567,0;1.9821,-3.433,0;-4.262,-6.2431,0;.5,-2,0;-2.8238,-5.5861,0;-1.25,-1.567,0;-2.6064,-4.8085,0;-.433,3.2604,0;
Duplicates	CHEMBL110720
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110720.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110720.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110720.sdf