CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100744_s0_t0 (790)

Formula C₃₆H₄₉N₅O₁₂S

MW 775.87

InChIKey KVAYGODBHUQGIV-LHJOIZJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 54

Number_Rings 2

Number_Bonds 106

Rotat_Bonds 28

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 17

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 3.35

logP 7.517

PSA 273.75

MR 200.743

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.97656

PM7_Total_Energy_ev -9731.10455

PM7_Electronic_Energy_ev -121679.42259

PM7_Dipole_Debye 1.08069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev -2.285

PM7_COSMO_Area_square_ang 638.49

PM7_COSMO_Volue_cubic_ang 963.07

PM7_Electron_Affinity_ev 2.285

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 7.419

PM7_Global_Hardness_ev 3.7095

PM7_Global_Softness_ev 0.2695781102574471

PM7_Chemical_Potential_ev -5.9945

PM7_Electronigativity_ev 5.9945

PM7_Back_Donation_Energy_ev -0.927375

PM7_Electrophilicity_ev 4.84351398436447

OPENEYE_Name [(1~{R})-1-methylpentyl] (2~{S})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-[[2-[(1~{R})-1-methylpentoxy]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)OC(C)CCCC)CCC(=O)NC(C(=O)NCC(=O)OC(C)CCCC)CSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES CCCC[C@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)N[C@H](C(=O)NCC(=O)O[C@@H](CCCC)C)CSc1ccc(cc1[N](=O)O)[N](=O)O)C

InChI 1/C36H49N5O12S/c1-5-7-12-24(3)52-33(43)21-37-34(44)29(23-54-31-18-16-27(40(47)48)20-30(31)41(49)50)38-32(42)19-17-28(35(45)53-25(4)13-8-6-2)39-36(46)51-22-26-14-10-9-11-15-26/h9-11,14-16,18,20,24-25,28-29H,5-8,12-13,17,19,21-23H2,1-4H3,(H,37,44)(H,38,42)(H,39,46)/f/h37-39H

InChI_3D 1S/C36H51N5O12S/c1-5-7-12-24(3)52-33(43)21-37-34(44)29(23-54-31-18-16-27(40(47)48)20-30(31)41(49)50)38-32(42)19-17-28(35(45)53-25(4)13-8-6-2)39-36(46)51-22-26-14-10-9-11-15-26/h9-11,14-16,18,20,24-25,28-29H,5-8,12-13,17,19,21-23H2,1-4H3,(H,37,44)(H,38,42)(H,39,46)(H,47,48)(H,49,50)/t24-,25-,28+,29+/m1/s1

AuxInfo 1/1/N:18,19,20,21,25,26,28,29,1,2,3,30,31,4,5,6,27,7,23,8,24,22,32,35,36,9,10,34,33,11,12,13,15,14,16,17,37,38,39,40,41,44,46,45,47,48,42,49,43,50,53,51,52,54/E:(10,11)(14,15)(47,48)(49,50)/F:m/E:m/CRV:40.5,41.5/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;;;;s9;s13;s15;s18;s19;s23;s25;s26;s28;s29;;s14s32;s16s27;s20s30;s21s31;s14s24;s13s33;s17s34;s10;s11;s40;s41;d13;d14;d15;d16;d17;d40;d41;s15s35;s16s36;s17s22;s12s32;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.2066,1.5386,0;-7.3361,2.0412,0;-9.0741,3.0411,0;0,2.0104,0;-9.0712,2.0411,0;-8.2036,3.5437,0;-7.3301,3.0463,0;-3.2321,3.4123,0;-3.866,2.0463,0;-5.5981,.0463,0;-1.2321,6.8764,0;-.866,4.5104,0;-6.732,-4.9178,0;-4.6962,10.6085,0;-3.866,-1.9537,0;-.366,8.1085,0;0,3.0104,0;-2.7321,4.2783,0;-4.732,.5463,0;-6.232,-4.0518,0;-3.8301,10.1085,0;-2.2321,5.1444,0;-5.732,-3.1858,0;-2.9641,9.6085,0;-5.232,-2.3197,0;-2.0981,9.1085,0;-5.5981,3.0463,0;-4.7321,2.5463,0;-1.7321,6.0104,0;-4.732,-1.4537,0;-1.2321,8.6085,0;-3.866,1.0463,0;-4.2321,3.4123,0;-.866,5.5104,0;-9.9372,1.5411,0;-8.2065,4.5437,0;-10.8032,2.0411,0;-7.342,5.0463,0;-2.7321,2.5463,0;-3,2.5463,0;-6.4641,.5463,0;-.2321,6.8764,0;-1.7321,4.0104,0;-9.9372,.5411,0;-9.074,5.0412,0;-5.5981,-.9537,0;-1.7321,7.7425,0;0,4.0104,0;-6.4641,3.5463,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.2073,1.0386,0;-6.9038,1.7899,0;-9.5075,3.2905,0;-7.1651,-4.6678,0;-6.299,-5.1678,0;-6.982,-5.3508,0;-4.9462,10.1755,0;-4.4462,11.0415,0;-5.1292,10.8585,0;-3.616,-1.5207,0;-3.433,-2.2037,0;-4.116,-2.3867,0;-.116,8.5415,0;-.616,7.6755,0;.067,7.8585,0;-.5,3.0104,0;.5,3.0104,0;-3.1651,4.5283,0;-2.299,4.0283,0;-4.982,.9793,0;-4.482,.1133,0;-5.799,-4.3018,0;-6.6651,-3.8018,0;-3.5801,10.5415,0;-4.0801,9.6755,0;-2.6651,5.3944,0;-1.799,4.8944,0;-5.299,-3.4358,0;-6.1651,-2.9358,0;-2.7141,10.0415,0;-3.2141,9.1755,0;-4.799,-2.5697,0;-5.6651,-2.0697,0;-1.8481,9.5415,0;-2.3481,8.6755,0;-5.3481,3.4793,0;-5.8481,2.6133,0;-4.9821,2.1133,0;-2.1651,6.2604,0;-4.482,-1.0207,0;-.9821,9.0415,0;-3.433,.7963,0;-4.4821,3.8453,0;-.433,5.7604,0;

Duplicates CHEMBL100744_s0_t0;CHEMBL100744_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100744_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100744_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100744_s0_t0.sdf

Formula	C₃₆H₄₉N₅O₁₂S
MW	775.87
InChIKey	KVAYGODBHUQGIV-LHJOIZJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	54
Number_Rings	2
Number_Bonds	106
Rotat_Bonds	28
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	17
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	3.35
logP	7.517
PSA	273.75
MR	200.743
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.97656
PM7_Total_Energy_ev	-9731.10455
PM7_Electronic_Energy_ev	-121679.42259
PM7_Dipole_Debye	1.08069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	-2.285
PM7_COSMO_Area_square_ang	638.49
PM7_COSMO_Volue_cubic_ang	963.07
PM7_Electron_Affinity_ev	2.285
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	7.419
PM7_Global_Hardness_ev	3.7095
PM7_Global_Softness_ev	0.2695781102574471
PM7_Chemical_Potential_ev	-5.9945
PM7_Electronigativity_ev	5.9945
PM7_Back_Donation_Energy_ev	-0.927375
PM7_Electrophilicity_ev	4.84351398436447
OPENEYE_Name	[(1~{R})-1-methylpentyl] (2~{S})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-[[2-[(1~{R})-1-methylpentoxy]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)OC(C)CCCC)CCC(=O)NC(C(=O)NCC(=O)OC(C)CCCC)CSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	CCCC[C@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)N[C@H](C(=O)NCC(=O)O[C@@H](CCCC)C)CSc1ccc(cc1[N](=O)O)[N](=O)O)C
InChI	1/C36H49N5O12S/c1-5-7-12-24(3)52-33(43)21-37-34(44)29(23-54-31-18-16-27(40(47)48)20-30(31)41(49)50)38-32(42)19-17-28(35(45)53-25(4)13-8-6-2)39-36(46)51-22-26-14-10-9-11-15-26/h9-11,14-16,18,20,24-25,28-29H,5-8,12-13,17,19,21-23H2,1-4H3,(H,37,44)(H,38,42)(H,39,46)/f/h37-39H
InChI_3D	1S/C36H51N5O12S/c1-5-7-12-24(3)52-33(43)21-37-34(44)29(23-54-31-18-16-27(40(47)48)20-30(31)41(49)50)38-32(42)19-17-28(35(45)53-25(4)13-8-6-2)39-36(46)51-22-26-14-10-9-11-15-26/h9-11,14-16,18,20,24-25,28-29H,5-8,12-13,17,19,21-23H2,1-4H3,(H,37,44)(H,38,42)(H,39,46)(H,47,48)(H,49,50)/t24-,25-,28+,29+/m1/s1
AuxInfo	1/1/N:18,19,20,21,25,26,28,29,1,2,3,30,31,4,5,6,27,7,23,8,24,22,32,35,36,9,10,34,33,11,12,13,15,14,16,17,37,38,39,40,41,44,46,45,47,48,42,49,43,50,53,51,52,54/E:(10,11)(14,15)(47,48)(49,50)/F:m/E:m/CRV:40.5,41.5/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;;;;s9;s13;s15;s18;s19;s23;s25;s26;s28;s29;;s14s32;s16s27;s20s30;s21s31;s14s24;s13s33;s17s34;s10;s11;s40;s41;d13;d14;d15;d16;d17;d40;d41;s15s35;s16s36;s17s22;s12s32;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.2066,1.5386,0;-7.3361,2.0412,0;-9.0741,3.0411,0;0,2.0104,0;-9.0712,2.0411,0;-8.2036,3.5437,0;-7.3301,3.0463,0;-3.2321,3.4123,0;-3.866,2.0463,0;-5.5981,.0463,0;-1.2321,6.8764,0;-.866,4.5104,0;-6.732,-4.9178,0;-4.6962,10.6085,0;-3.866,-1.9537,0;-.366,8.1085,0;0,3.0104,0;-2.7321,4.2783,0;-4.732,.5463,0;-6.232,-4.0518,0;-3.8301,10.1085,0;-2.2321,5.1444,0;-5.732,-3.1858,0;-2.9641,9.6085,0;-5.232,-2.3197,0;-2.0981,9.1085,0;-5.5981,3.0463,0;-4.7321,2.5463,0;-1.7321,6.0104,0;-4.732,-1.4537,0;-1.2321,8.6085,0;-3.866,1.0463,0;-4.2321,3.4123,0;-.866,5.5104,0;-9.9372,1.5411,0;-8.2065,4.5437,0;-10.8032,2.0411,0;-7.342,5.0463,0;-2.7321,2.5463,0;-3,2.5463,0;-6.4641,.5463,0;-.2321,6.8764,0;-1.7321,4.0104,0;-9.9372,.5411,0;-9.074,5.0412,0;-5.5981,-.9537,0;-1.7321,7.7425,0;0,4.0104,0;-6.4641,3.5463,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.2073,1.0386,0;-6.9038,1.7899,0;-9.5075,3.2905,0;-7.1651,-4.6678,0;-6.299,-5.1678,0;-6.982,-5.3508,0;-4.9462,10.1755,0;-4.4462,11.0415,0;-5.1292,10.8585,0;-3.616,-1.5207,0;-3.433,-2.2037,0;-4.116,-2.3867,0;-.116,8.5415,0;-.616,7.6755,0;.067,7.8585,0;-.5,3.0104,0;.5,3.0104,0;-3.1651,4.5283,0;-2.299,4.0283,0;-4.982,.9793,0;-4.482,.1133,0;-5.799,-4.3018,0;-6.6651,-3.8018,0;-3.5801,10.5415,0;-4.0801,9.6755,0;-2.6651,5.3944,0;-1.799,4.8944,0;-5.299,-3.4358,0;-6.1651,-2.9358,0;-2.7141,10.0415,0;-3.2141,9.1755,0;-4.799,-2.5697,0;-5.6651,-2.0697,0;-1.8481,9.5415,0;-2.3481,8.6755,0;-5.3481,3.4793,0;-5.8481,2.6133,0;-4.9821,2.1133,0;-2.1651,6.2604,0;-4.482,-1.0207,0;-.9821,9.0415,0;-3.433,.7963,0;-4.4821,3.8453,0;-.433,5.7604,0;
Duplicates	CHEMBL100744_s0_t0;CHEMBL100744_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100744_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100744_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100744_s0_t0.sdf