CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101394_s0_t0 (1468)

Formula C₃₆H₄₉N₅O₁₂S

MW 775.87

InChIKey XRUFIMADJGLPLH-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 3

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 -360.99735

PM7_Total_Energy_ev -9730.70176

PM7_Electronic_Energy_ev -121811.61985

PM7_Dipole_Debye 6.80747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -2.15

PM7_COSMO_Area_square_ang 650.63

PM7_COSMO_Volue_cubic_ang 950.44

PM7_Electron_Affinity_ev 2.15

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -5.782

PM7_Electronigativity_ev 5.782

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 4.6023573788546255

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

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

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

InChI 1/C36H49N5O12S/c1-5-12-26(7-3)52-33(43)21-37-34(44)29(23-54-31-18-16-25(40(47)48)20-30(31)41(49)50)38-32(42)19-17-28(35(45)53-27(8-4)13-6-2)39-36(46)51-22-24-14-10-9-11-15-24/h9-11,14-16,18,20,26-29H,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/c1-5-12-26(7-3)52-33(43)21-37-34(44)29(23-54-31-18-16-25(40(47)48)20-30(31)41(49)50)38-32(42)19-17-28(35(45)53-27(8-4)13-6-2)39-36(46)51-22-24-14-10-9-11-15-24/h9-11,14-16,18,20,26-29H,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)/t26-,27-,28-,29-/m0/s1

AuxInfo 1/1/N:18,19,20,21,25,26,27,28,1,2,3,30,31,4,5,6,29,7,23,8,24,22,32,9,10,35,36,34,33,11,12,13,15,14,16,17,37,38,39,40,41,44,46,45,47,48,42,49,43,50,53,51,52,54/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;s20;s21;s23;s25;s26;;s14s32;s16s29;s27s30;s28s31;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;2.3765,9.8483,0;1.5059,9.3457,0;3.244,8.3457,0;0,2.0104,0;3.2411,9.3457,0;2.3734,7.8431,0;1.5,8.3405,0;-1.0981,7.1085,0;-1.9641,9.3405,0;-3.6962,11.3405,0;-3.0981,3.6444,0;-.866,4.5104,0;-6.9282,8.7424,0;-7.1962,4.2783,0;-7.1603,12.3405,0;-5.5981,1.0463,0;0,3.0104,0;-1.5981,6.2425,0;-2.8301,10.8405,0;-6.4282,9.6085,0;-6.3301,3.7783,0;-6.2942,11.8405,0;-5.0981,1.9123,0;-2.0981,5.3764,0;-5.9282,10.4745,0;-5.4641,3.2783,0;-.2321,8.3405,0;-1.0981,8.8405,0;-2.5981,4.5104,0;-5.4282,11.3405,0;-4.5981,2.7783,0;-1.9641,10.3405,0;-1.5981,7.9745,0;-1.7321,4.0104,0;4.1071,9.8457,0;2.3764,6.8431,0;4.9731,9.3457,0;1.5118,6.3406,0;-.0981,7.1085,0;-2.8301,8.8405,0;-3.6962,12.3405,0;-2.5981,2.7783,0;-.866,5.5104,0;4.1071,10.8457,0;3.2439,6.3457,0;-4.5622,10.8405,0;-4.0981,3.6444,0;0,4.0104,0;.634,7.8405,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3772,10.3483,0;1.0737,9.5969,0;3.6773,8.0963,0;-6.4952,8.4924,0;-7.3612,8.9924,0;-7.1782,8.3094,0;-6.9462,4.7114,0;-7.4462,3.8453,0;-7.6292,4.5283,0;-7.4103,11.9075,0;-6.9103,12.7735,0;-7.5933,12.5905,0;-6.0311,1.2963,0;-5.1651,.7963,0;-5.8481,.6133,0;-.5,3.0104,0;.5,3.0104,0;-1.1651,5.9925,0;-2.0311,6.4925,0;-3.0801,10.4075,0;-2.5801,11.2735,0;-6.8612,9.8585,0;-5.9952,9.3585,0;-6.5801,3.3453,0;-6.0801,4.2114,0;-6.0442,12.2735,0;-6.5442,11.4075,0;-4.6651,1.6623,0;-5.5311,2.1623,0;-1.6651,5.1264,0;-2.5311,5.6264,0;-6.3612,10.7245,0;-5.4952,10.2245,0;-5.7141,2.8453,0;-5.2141,3.7114,0;-.4821,7.9075,0;.0179,8.7735,0;-.8481,9.2735,0;-3.0311,4.7604,0;-5.1782,11.7735,0;-4.1651,2.5283,0;-1.5311,10.5905,0;-2.0981,7.9745,0;-1.7321,3.5104,0;

Duplicates CHEMBL101394_s0_t0;CHEMBL101394_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101394_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101394_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101394_s0_t0.sdf

Formula	C₃₆H₄₉N₅O₁₂S
MW	775.87
InChIKey	XRUFIMADJGLPLH-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	3
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	-360.99735
PM7_Total_Energy_ev	-9730.70176
PM7_Electronic_Energy_ev	-121811.61985
PM7_Dipole_Debye	6.80747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-2.15
PM7_COSMO_Area_square_ang	650.63
PM7_COSMO_Volue_cubic_ang	950.44
PM7_Electron_Affinity_ev	2.15
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-5.782
PM7_Electronigativity_ev	5.782
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	4.6023573788546255
OPENEYE_Name	[(1~{S})-1-ethylbutyl] (2~{S})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-[[2-[(1~{S})-1-ethylbutoxy]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)OC(CC)CCC)CCC(=O)NC(C(=O)NCC(=O)OC(CC)CCC)CSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	CCC[C@@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)N[C@H](C(=O)NCC(=O)O[C@H](CCC)CC)CSc1ccc(cc1[N](=O)O)[N](=O)O)CC
InChI	1/C36H49N5O12S/c1-5-12-26(7-3)52-33(43)21-37-34(44)29(23-54-31-18-16-25(40(47)48)20-30(31)41(49)50)38-32(42)19-17-28(35(45)53-27(8-4)13-6-2)39-36(46)51-22-24-14-10-9-11-15-24/h9-11,14-16,18,20,26-29H,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/c1-5-12-26(7-3)52-33(43)21-37-34(44)29(23-54-31-18-16-25(40(47)48)20-30(31)41(49)50)38-32(42)19-17-28(35(45)53-27(8-4)13-6-2)39-36(46)51-22-24-14-10-9-11-15-24/h9-11,14-16,18,20,26-29H,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)/t26-,27-,28-,29-/m0/s1
AuxInfo	1/1/N:18,19,20,21,25,26,27,28,1,2,3,30,31,4,5,6,29,7,23,8,24,22,32,9,10,35,36,34,33,11,12,13,15,14,16,17,37,38,39,40,41,44,46,45,47,48,42,49,43,50,53,51,52,54/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;s20;s21;s23;s25;s26;;s14s32;s16s29;s27s30;s28s31;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;2.3765,9.8483,0;1.5059,9.3457,0;3.244,8.3457,0;0,2.0104,0;3.2411,9.3457,0;2.3734,7.8431,0;1.5,8.3405,0;-1.0981,7.1085,0;-1.9641,9.3405,0;-3.6962,11.3405,0;-3.0981,3.6444,0;-.866,4.5104,0;-6.9282,8.7424,0;-7.1962,4.2783,0;-7.1603,12.3405,0;-5.5981,1.0463,0;0,3.0104,0;-1.5981,6.2425,0;-2.8301,10.8405,0;-6.4282,9.6085,0;-6.3301,3.7783,0;-6.2942,11.8405,0;-5.0981,1.9123,0;-2.0981,5.3764,0;-5.9282,10.4745,0;-5.4641,3.2783,0;-.2321,8.3405,0;-1.0981,8.8405,0;-2.5981,4.5104,0;-5.4282,11.3405,0;-4.5981,2.7783,0;-1.9641,10.3405,0;-1.5981,7.9745,0;-1.7321,4.0104,0;4.1071,9.8457,0;2.3764,6.8431,0;4.9731,9.3457,0;1.5118,6.3406,0;-.0981,7.1085,0;-2.8301,8.8405,0;-3.6962,12.3405,0;-2.5981,2.7783,0;-.866,5.5104,0;4.1071,10.8457,0;3.2439,6.3457,0;-4.5622,10.8405,0;-4.0981,3.6444,0;0,4.0104,0;.634,7.8405,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3772,10.3483,0;1.0737,9.5969,0;3.6773,8.0963,0;-6.4952,8.4924,0;-7.3612,8.9924,0;-7.1782,8.3094,0;-6.9462,4.7114,0;-7.4462,3.8453,0;-7.6292,4.5283,0;-7.4103,11.9075,0;-6.9103,12.7735,0;-7.5933,12.5905,0;-6.0311,1.2963,0;-5.1651,.7963,0;-5.8481,.6133,0;-.5,3.0104,0;.5,3.0104,0;-1.1651,5.9925,0;-2.0311,6.4925,0;-3.0801,10.4075,0;-2.5801,11.2735,0;-6.8612,9.8585,0;-5.9952,9.3585,0;-6.5801,3.3453,0;-6.0801,4.2114,0;-6.0442,12.2735,0;-6.5442,11.4075,0;-4.6651,1.6623,0;-5.5311,2.1623,0;-1.6651,5.1264,0;-2.5311,5.6264,0;-6.3612,10.7245,0;-5.4952,10.2245,0;-5.7141,2.8453,0;-5.2141,3.7114,0;-.4821,7.9075,0;.0179,8.7735,0;-.8481,9.2735,0;-3.0311,4.7604,0;-5.1782,11.7735,0;-4.1651,2.5283,0;-1.5311,10.5905,0;-2.0981,7.9745,0;-1.7321,3.5104,0;
Duplicates	CHEMBL101394_s0_t0;CHEMBL101394_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101394_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101394_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101394_s0_t0.sdf