CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101773_s0_t0 (1907)

Formula C₂₈H₃₁Cl₂N₅O₁₂S

MW 732.55

InChIKey IVLHVYRHEQWODQ-WBGHFXQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 24

Unbranched_Chain 4

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 -0.47

logP 4.8372

PSA 273.75

MR 171.879

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.26264

PM7_Total_Energy_ev -9037.85576

PM7_Electronic_Energy_ev -98925.63772

PM7_Dipole_Debye 6.82942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev -2.137

PM7_COSMO_Area_square_ang 572.05

PM7_COSMO_Volue_cubic_ang 813.64

PM7_Electron_Affinity_ev 2.137

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -5.84

PM7_Electronigativity_ev 5.84

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 4.6051309748852285

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

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

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

InChI 1/C28H31Cl2N5O12S/c29-10-12-45-25(37)15-31-26(38)21(17-48-23-8-6-19(34(41)42)14-22(23)35(43)44)32-24(36)9-7-20(27(39)46-13-11-30)33-28(40)47-16-18-4-2-1-3-5-18/h1-6,8,14,20-21H,7,9-13,15-17H2,(H,31,38)(H,32,36)(H,33,40)/f/h31-33H

InChI_3D 1S/C28H33Cl2N5O12S/c29-10-12-45-25(37)15-31-26(38)21(17-48-23-8-6-19(34(41)42)14-22(23)35(43)44)32-24(36)9-7-20(27(39)46-13-11-30)33-28(40)47-16-18-4-2-1-3-5-18/h1-6,8,14,20-21H,7,9-13,15-17H2,(H,31,38)(H,32,36)(H,33,40)(H,41,42)(H,43,44)/t20-,21+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,21,7,19,25,26,22,23,8,20,18,24,9,10,28,27,11,12,13,15,14,16,17,47,48,29,30,31,32,33,36,38,37,39,40,34,41,35,42,43,44,45,46/E:(2,3)(4,5)(41,42)(43,44)/F:m/E:m/CRV:34.5,35.5/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;s9;s13;s15;s19;;;;s22;s23;s14s24;s16s21;s14s20;s13s27;s17s28;s10;s11;s32;s33;d13;d14;d15;d16;d17;d32;d33;s15s22;s16s23;s17s18;s12s24;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.4591,8.1458,0;-8.4539,8.1458,0;-9.4591,6.4108,0;0,2.0104,0;-9.9566,7.2783,0;-8.4539,6.4108,0;-7.9462,7.2783,0;-4.3301,7.5104,0;-6.0622,9.5104,0;-4.3301,11.5104,0;-1.2321,6.8764,0;-.866,4.5104,0;0,3.0104,0;-3.4641,7.0104,0;-5.1962,11.0104,0;-2.5981,6.5104,0;-2.5981,11.5104,0;-1.2321,8.6085,0;-5.6962,8.1444,0;-1.7321,12.0104,0;-.7321,9.4745,0;-5.1962,9.0104,0;-1.7321,6.0104,0;-6.0622,10.5104,0;-4.3301,8.5104,0;-.866,5.5104,0;-10.9566,7.2783,0;-7.9564,5.5433,0;-11.4566,6.4123,0;-6.9564,5.5404,0;-5.1962,7.0104,0;-6.9282,9.0104,0;-4.3301,12.5104,0;-.2321,6.8764,0;-1.7321,4.0104,0;-11.4566,8.1444,0;-8.459,4.6788,0;-3.4641,11.0104,0;-1.7321,7.7425,0;0,4.0104,0;-6.1962,7.2783,0;-.866,12.5104,0;-.2321,10.3405,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7097,8.5785,0;-8.2051,8.5796,0;-9.7097,5.9782,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-5.4462,11.4434,0;-4.9462,10.5774,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-2.8481,11.9434,0;-2.3481,11.0774,0;-.799,8.3585,0;-1.6651,8.8585,0;-5.2631,7.8944,0;-6.1292,8.3944,0;-1.4821,11.5774,0;-1.9821,12.4434,0;-.299,9.2245,0;-1.1651,9.7245,0;-4.9462,9.4434,0;-1.9821,5.5774,0;-6.4952,10.7604,0;-3.8971,8.7604,0;-.433,5.7604,0;

Duplicates CHEMBL101773_s0_t0;CHEMBL101773_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101773_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101773_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101773_s0_t0.sdf

Formula	C₂₈H₃₁Cl₂N₅O₁₂S
MW	732.55
InChIKey	IVLHVYRHEQWODQ-WBGHFXQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	24
Unbranched_Chain	4
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	-0.47
logP	4.8372
PSA	273.75
MR	171.879
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.26264
PM7_Total_Energy_ev	-9037.85576
PM7_Electronic_Energy_ev	-98925.63772
PM7_Dipole_Debye	6.82942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	-2.137
PM7_COSMO_Area_square_ang	572.05
PM7_COSMO_Volue_cubic_ang	813.64
PM7_Electron_Affinity_ev	2.137
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-5.84
PM7_Electronigativity_ev	5.84
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	4.6051309748852285
OPENEYE_Name	2-chloroethyl (2~{R})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-2-[[2-(2-chloroethoxy)-2-oxo-ethyl]amino]-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)OCCCl)CCC(=O)NC(C(=O)NCC(=O)OCCCl)CSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	ClCCOC(=O)[C@H](NC(=O)OCc1ccccc1)CCC(=O)N[C@H](C(=O)NCC(=O)OCCCl)CSc1ccc(cc1[N](=O)O)[N](=O)O
InChI	1/C28H31Cl2N5O12S/c29-10-12-45-25(37)15-31-26(38)21(17-48-23-8-6-19(34(41)42)14-22(23)35(43)44)32-24(36)9-7-20(27(39)46-13-11-30)33-28(40)47-16-18-4-2-1-3-5-18/h1-6,8,14,20-21H,7,9-13,15-17H2,(H,31,38)(H,32,36)(H,33,40)/f/h31-33H
InChI_3D	1S/C28H33Cl2N5O12S/c29-10-12-45-25(37)15-31-26(38)21(17-48-23-8-6-19(34(41)42)14-22(23)35(43)44)32-24(36)9-7-20(27(39)46-13-11-30)33-28(40)47-16-18-4-2-1-3-5-18/h1-6,8,14,20-21H,7,9-13,15-17H2,(H,31,38)(H,32,36)(H,33,40)(H,41,42)(H,43,44)/t20-,21+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,21,7,19,25,26,22,23,8,20,18,24,9,10,28,27,11,12,13,15,14,16,17,47,48,29,30,31,32,33,36,38,37,39,40,34,41,35,42,43,44,45,46/E:(2,3)(4,5)(41,42)(43,44)/F:m/E:m/CRV:34.5,35.5/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;s9;s13;s15;s19;;;;s22;s23;s14s24;s16s21;s14s20;s13s27;s17s28;s10;s11;s32;s33;d13;d14;d15;d16;d17;d32;d33;s15s22;s16s23;s17s18;s12s24;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.4591,8.1458,0;-8.4539,8.1458,0;-9.4591,6.4108,0;0,2.0104,0;-9.9566,7.2783,0;-8.4539,6.4108,0;-7.9462,7.2783,0;-4.3301,7.5104,0;-6.0622,9.5104,0;-4.3301,11.5104,0;-1.2321,6.8764,0;-.866,4.5104,0;0,3.0104,0;-3.4641,7.0104,0;-5.1962,11.0104,0;-2.5981,6.5104,0;-2.5981,11.5104,0;-1.2321,8.6085,0;-5.6962,8.1444,0;-1.7321,12.0104,0;-.7321,9.4745,0;-5.1962,9.0104,0;-1.7321,6.0104,0;-6.0622,10.5104,0;-4.3301,8.5104,0;-.866,5.5104,0;-10.9566,7.2783,0;-7.9564,5.5433,0;-11.4566,6.4123,0;-6.9564,5.5404,0;-5.1962,7.0104,0;-6.9282,9.0104,0;-4.3301,12.5104,0;-.2321,6.8764,0;-1.7321,4.0104,0;-11.4566,8.1444,0;-8.459,4.6788,0;-3.4641,11.0104,0;-1.7321,7.7425,0;0,4.0104,0;-6.1962,7.2783,0;-.866,12.5104,0;-.2321,10.3405,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7097,8.5785,0;-8.2051,8.5796,0;-9.7097,5.9782,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-5.4462,11.4434,0;-4.9462,10.5774,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-2.8481,11.9434,0;-2.3481,11.0774,0;-.799,8.3585,0;-1.6651,8.8585,0;-5.2631,7.8944,0;-6.1292,8.3944,0;-1.4821,11.5774,0;-1.9821,12.4434,0;-.299,9.2245,0;-1.1651,9.7245,0;-4.9462,9.4434,0;-1.9821,5.5774,0;-6.4952,10.7604,0;-3.8971,8.7604,0;-.433,5.7604,0;
Duplicates	CHEMBL101773_s0_t0;CHEMBL101773_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101773_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101773_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101773_s0_t0.sdf