CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101444_s0_t0 (1524)

Formula C₃₄H₄₅N₅O₁₂S

MW 747.82

InChIKey RKZZZTRIJWEZHL-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 52

Number_Rings 2

Number_Bonds 100

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 2

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 2.36

logP 6.7368

PSA 273.75

MR 191.129

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.02572

PM7_Total_Energy_ev -9430.96122

PM7_Electronic_Energy_ev -113637.81245

PM7_Dipole_Debye 3.39311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -1.76

PM7_COSMO_Area_square_ang 624.67

PM7_COSMO_Volue_cubic_ang 904.27

PM7_Electron_Affinity_ev 1.76

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -5.5535

PM7_Electronigativity_ev 5.5535

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 4.06502731646237

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

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

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

InChI 1/C34H45N5O12S/c1-5-24(6-2)50-31(41)19-35-32(42)27(21-52-29-16-14-23(38(45)46)18-28(29)39(47)48)36-30(40)17-15-26(33(43)51-25(7-3)8-4)37-34(44)49-20-22-12-10-9-11-13-22/h9-14,16,18,24-27H,5-8,15,17,19-21H2,1-4H3,(H,35,42)(H,36,40)(H,37,44)/f/h35-37H

InChI_3D 1S/C34H47N5O12S/c1-5-24(6-2)50-31(41)19-35-32(42)27(21-52-29-16-14-23(38(45)46)18-28(29)39(47)48)36-30(40)17-15-26(33(43)51-25(7-3)8-4)37-34(44)49-20-22-12-10-9-11-13-22/h9-14,16,18,24-27H,5-8,15,17,19-21H2,1-4H3,(H,35,42)(H,36,40)(H,37,44)(H,45,46)(H,47,48)/t26-,27-/m0/s1

AuxInfo 1/1/N:18,19,20,21,25,26,27,28,1,2,3,4,5,6,29,7,23,8,24,22,30,9,10,33,34,32,31,11,12,13,15,14,16,17,35,36,37,38,39,42,44,43,45,46,40,47,41,48,51,49,50,52/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(45,46)(47,48)/F:m/E:m/CRV:38.5,39.5/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;;;;s9;s13;s15;s18;s19;s20;s21;s23;;s14s30;s16s29;s25s26;s27s28;s14s24;s13s31;s17s32;s10;s11;s38;s39;d13;d14;d15;d16;d17;d38;d39;s15s33;s16s34;s17s22;s12s30;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;s32;s33;s34;s35;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8765,8.9822,0;-3.0059,8.4796,0;-4.744,7.4797,0;0,2.0104,0;-4.7411,8.4797,0;-3.8734,6.9771,0;-3,7.4745,0;1.0981,7.1085,0;.4641,8.4745,0;2.1962,10.4745,0;3.0981,3.6444,0;.866,4.5104,0;5.6603,11.4745,0;4.9282,8.7424,0;5.5981,1.0463,0;6.3301,3.7783,0;0,3.0104,0;1.5981,6.2425,0;1.3301,9.9745,0;4.7942,10.9745,0;4.4282,9.6085,0;5.0981,1.9123,0;5.4641,3.2783,0;2.0981,5.3764,0;-1.2679,7.4745,0;-.4019,7.9745,0;2.5981,4.5104,0;3.9282,10.4745,0;4.5981,2.7783,0;.4641,9.4745,0;.0981,7.1085,0;1.7321,4.0104,0;-5.6071,8.9797,0;-3.8764,5.9771,0;-6.4731,8.4797,0;-3.0118,5.4745,0;1.5981,7.9745,0;1.3301,7.9745,0;2.1962,11.4745,0;2.5981,2.7783,0;.866,5.5104,0;-5.6071,9.9797,0;-4.7439,5.4796,0;3.0622,9.9745,0;4.0981,3.6444,0;0,4.0104,0;-2.134,6.9745,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8772,9.4822,0;-2.5737,8.7309,0;-5.1773,7.2303,0;5.9103,11.0415,0;5.4103,11.9075,0;6.0933,11.7245,0;4.4952,8.4924,0;5.3612,8.9924,0;5.1782,8.3094,0;6.0311,1.2963,0;5.1651,.7963,0;5.8481,.6133,0;6.0801,4.2114,0;6.5801,3.3453,0;6.7631,4.0283,0;-.5,3.0104,0;.5,3.0104,0;2.0311,6.4925,0;1.1651,5.9925,0;1.5801,9.5415,0;1.0801,10.4075,0;4.5442,11.4075,0;5.0442,10.5415,0;4.8612,9.8585,0;3.9952,9.3585,0;4.6651,1.6623,0;5.5311,2.1623,0;5.7141,2.8453,0;5.2141,3.7114,0;1.6651,5.1264,0;2.5311,5.6264,0;-1.0179,7.0415,0;-1.5179,7.9075,0;-.6519,8.4075,0;3.0311,4.7604,0;3.6782,10.9075,0;4.1651,2.5283,0;.0311,9.7245,0;-.1519,6.6755,0;1.7321,3.5104,0;

Duplicates CHEMBL101444_s0_t0;CHEMBL101444_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101444_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101444_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101444_s0_t0.sdf

Formula	C₃₄H₄₅N₅O₁₂S
MW	747.82
InChIKey	RKZZZTRIJWEZHL-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	52
Number_Rings	2
Number_Bonds	100
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	2
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	2.36
logP	6.7368
PSA	273.75
MR	191.129
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.02572
PM7_Total_Energy_ev	-9430.96122
PM7_Electronic_Energy_ev	-113637.81245
PM7_Dipole_Debye	3.39311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-1.76
PM7_COSMO_Area_square_ang	624.67
PM7_COSMO_Volue_cubic_ang	904.27
PM7_Electron_Affinity_ev	1.76
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-5.5535
PM7_Electronigativity_ev	5.5535
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	4.06502731646237
OPENEYE_Name	1-ethylpropyl (2~{S})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-[[2-(1-ethylpropoxy)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)OC(CC)CC)CCC(=O)NC(C(=O)NCC(=O)OC(CC)CC)CSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	CCC(OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)N[C@H](C(=O)NCC(=O)OC(CC)CC)CSc1ccc(cc1[N](=O)O)[N](=O)O)CC
InChI	1/C34H45N5O12S/c1-5-24(6-2)50-31(41)19-35-32(42)27(21-52-29-16-14-23(38(45)46)18-28(29)39(47)48)36-30(40)17-15-26(33(43)51-25(7-3)8-4)37-34(44)49-20-22-12-10-9-11-13-22/h9-14,16,18,24-27H,5-8,15,17,19-21H2,1-4H3,(H,35,42)(H,36,40)(H,37,44)/f/h35-37H
InChI_3D	1S/C34H47N5O12S/c1-5-24(6-2)50-31(41)19-35-32(42)27(21-52-29-16-14-23(38(45)46)18-28(29)39(47)48)36-30(40)17-15-26(33(43)51-25(7-3)8-4)37-34(44)49-20-22-12-10-9-11-13-22/h9-14,16,18,24-27H,5-8,15,17,19-21H2,1-4H3,(H,35,42)(H,36,40)(H,37,44)(H,45,46)(H,47,48)/t26-,27-/m0/s1
AuxInfo	1/1/N:18,19,20,21,25,26,27,28,1,2,3,4,5,6,29,7,23,8,24,22,30,9,10,33,34,32,31,11,12,13,15,14,16,17,35,36,37,38,39,42,44,43,45,46,40,47,41,48,51,49,50,52/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(45,46)(47,48)/F:m/E:m/CRV:38.5,39.5/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;;;;s9;s13;s15;s18;s19;s20;s21;s23;;s14s30;s16s29;s25s26;s27s28;s14s24;s13s31;s17s32;s10;s11;s38;s39;d13;d14;d15;d16;d17;d38;d39;s15s33;s16s34;s17s22;s12s30;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;s32;s33;s34;s35;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8765,8.9822,0;-3.0059,8.4796,0;-4.744,7.4797,0;0,2.0104,0;-4.7411,8.4797,0;-3.8734,6.9771,0;-3,7.4745,0;1.0981,7.1085,0;.4641,8.4745,0;2.1962,10.4745,0;3.0981,3.6444,0;.866,4.5104,0;5.6603,11.4745,0;4.9282,8.7424,0;5.5981,1.0463,0;6.3301,3.7783,0;0,3.0104,0;1.5981,6.2425,0;1.3301,9.9745,0;4.7942,10.9745,0;4.4282,9.6085,0;5.0981,1.9123,0;5.4641,3.2783,0;2.0981,5.3764,0;-1.2679,7.4745,0;-.4019,7.9745,0;2.5981,4.5104,0;3.9282,10.4745,0;4.5981,2.7783,0;.4641,9.4745,0;.0981,7.1085,0;1.7321,4.0104,0;-5.6071,8.9797,0;-3.8764,5.9771,0;-6.4731,8.4797,0;-3.0118,5.4745,0;1.5981,7.9745,0;1.3301,7.9745,0;2.1962,11.4745,0;2.5981,2.7783,0;.866,5.5104,0;-5.6071,9.9797,0;-4.7439,5.4796,0;3.0622,9.9745,0;4.0981,3.6444,0;0,4.0104,0;-2.134,6.9745,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8772,9.4822,0;-2.5737,8.7309,0;-5.1773,7.2303,0;5.9103,11.0415,0;5.4103,11.9075,0;6.0933,11.7245,0;4.4952,8.4924,0;5.3612,8.9924,0;5.1782,8.3094,0;6.0311,1.2963,0;5.1651,.7963,0;5.8481,.6133,0;6.0801,4.2114,0;6.5801,3.3453,0;6.7631,4.0283,0;-.5,3.0104,0;.5,3.0104,0;2.0311,6.4925,0;1.1651,5.9925,0;1.5801,9.5415,0;1.0801,10.4075,0;4.5442,11.4075,0;5.0442,10.5415,0;4.8612,9.8585,0;3.9952,9.3585,0;4.6651,1.6623,0;5.5311,2.1623,0;5.7141,2.8453,0;5.2141,3.7114,0;1.6651,5.1264,0;2.5311,5.6264,0;-1.0179,7.0415,0;-1.5179,7.9075,0;-.6519,8.4075,0;3.0311,4.7604,0;3.6782,10.9075,0;4.1651,2.5283,0;.0311,9.7245,0;-.1519,6.6755,0;1.7321,3.5104,0;
Duplicates	CHEMBL101444_s0_t0;CHEMBL101444_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101444_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101444_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101444_s0_t0.sdf