CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101725_s0_t1 (1854)

Formula C₂₇H₃₀N₅O₁₂S

MW 648.62

InChIKey XZYVPFGCPYQDFT-LYGGEODNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 76

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 17

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 2.61

logP 4.5282

PSA 277.07

MR 161.128

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.49717

PM7_Total_Energy_ev -8370.05719

PM7_Electronic_Energy_ev -87343.83311

PM7_Dipole_Debye 20.01322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.578

PM7_LUMO_Energy_ev 0.381

PM7_COSMO_Area_square_ang 545.91

PM7_COSMO_Volue_cubic_ang 734.32

PM7_Electron_Affinity_ev -0.381

PM7_Ionization_Energy_ev 5.578

PM7_Energy_Gap_ev 5.959

PM7_Global_Hardness_ev 2.9795

PM7_Global_Softness_ev 0.33562678301728477

PM7_Chemical_Potential_ev -2.5985

PM7_Electronigativity_ev 2.5985

PM7_Back_Donation_Energy_ev -0.744875

PM7_Electrophilicity_ev 1.133109959724786

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

SMILES c1ccc(cc1)COC(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)NCC(=O)OCCC)CSc2ccc(cc2N(=O)=O)N(=O)=O

Canonical_SMILES CCCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)NC(=O)OCc1ccccc1)CSc1ccc(cc1N(=O)=O)N(=O)=O

InChI 1/C27H31N5O12S/c1-2-12-43-24(34)14-28-25(35)20(16-45-22-10-8-18(31(39)40)13-21(22)32(41)42)29-23(33)11-9-19(26(36)37)30-27(38)44-15-17-6-4-3-5-7-17/h3-8,10,13,19-20H,2,9,11-12,14-16H2,1H3,(H,28,35)(H,29,33)(H,30,38)(H,36,37)/p-1/fC27H30N5O12S/h28-30H/q-1

InChI_3D 1S/C27H31N5O12S/c1-2-12-43-24(34)14-28-25(35)20(16-45-22-10-8-18(31(39)40)13-21(22)32(41)42)29-23(33)11-9-19(26(36)37)30-27(38)44-15-17-6-4-3-5-7-17/h3-8,10,13,19-20H,2,9,11-12,14-16H2,1H3,(H,28,35)(H,29,33)(H,30,38)(H,36,37)/t19-,20+/m1/s1

AuxInfo 1/1/N:18,22,1,2,3,4,5,6,23,7,20,24,8,21,19,25,9,10,27,26,11,12,13,15,14,16,17,28,29,30,31,32,35,37,36,38,42,39,33,40,34,41,43,44,45/E:(4,5)(6,7)(36,37)(39,40)(41,42)/F:m/E:m/CRV:31.5,32.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;s9;s13;s15;s18;s20;s22;;s14s25;s16s23;s14s21;s13s26;s17s27;s10;s11;d31;d32;d13;d14;d15;d16;d17;d31;d32;s16;s15s24;s17s19;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.7091,8.1458,0;-7.7039,8.1458,0;-8.7091,6.4108,0;0,2.0104,0;-9.2066,7.2783,0;-7.7039,6.4108,0;-7.1962,7.2783,0;-4.3301,7.5104,0;-4.6962,9.8764,0;-7.1962,10.7424,0;-1.2321,6.8764,0;-.866,4.5104,0;-10.6962,11.6085,0;0,3.0104,0;-3.4641,7.0104,0;-6.1962,10.7424,0;-9.6962,11.6085,0;-2.5981,6.5104,0;-8.6962,11.6085,0;-5.6962,8.1444,0;-5.1962,9.0104,0;-1.7321,6.0104,0;-5.1962,10.7424,0;-4.3301,8.5104,0;-.866,5.5104,0;-10.2066,7.2783,0;-7.2064,5.5433,0;-10.7066,6.4123,0;-6.2064,5.5404,0;-5.1962,7.0104,0;-3.6962,9.8764,0;-7.6962,9.8764,0;-.2321,6.8764,0;-1.7321,4.0104,0;-10.7066,8.1444,0;-7.709,4.6788,0;-1.7321,7.7425,0;-7.6962,11.6085,0;0,4.0104,0;-6.1962,7.2783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.9597,8.5785,0;-7.4551,8.5796,0;-8.9597,5.9782,0;-10.6962,12.1085,0;-10.6962,11.1085,0;-11.1962,11.6085,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-6.1962,10.2424,0;-6.1962,11.2424,0;-9.6962,11.1085,0;-9.6962,12.1085,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-8.6962,11.1085,0;-8.6962,12.1085,0;-5.2631,7.8944,0;-6.1292,8.3944,0;-5.6292,9.2604,0;-1.9821,5.5774,0;-4.9462,11.1755,0;-3.8971,8.7604,0;-.433,5.7604,0;

Duplicates CHEMBL101725_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101725_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101725_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101725_s0_t1.sdf

Formula	C₂₇H₃₀N₅O₁₂S
MW	648.62
InChIKey	XZYVPFGCPYQDFT-LYGGEODNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	76
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	17
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	2.61
logP	4.5282
PSA	277.07
MR	161.128
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.49717
PM7_Total_Energy_ev	-8370.05719
PM7_Electronic_Energy_ev	-87343.83311
PM7_Dipole_Debye	20.01322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.578
PM7_LUMO_Energy_ev	0.381
PM7_COSMO_Area_square_ang	545.91
PM7_COSMO_Volue_cubic_ang	734.32
PM7_Electron_Affinity_ev	-0.381
PM7_Ionization_Energy_ev	5.578
PM7_Energy_Gap_ev	5.959
PM7_Global_Hardness_ev	2.9795
PM7_Global_Softness_ev	0.33562678301728477
PM7_Chemical_Potential_ev	-2.5985
PM7_Electronigativity_ev	2.5985
PM7_Back_Donation_Energy_ev	-0.744875
PM7_Electrophilicity_ev	1.133109959724786
OPENEYE_Name	(2~{R})-2-(benzyloxycarbonylamino)-5-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-2-[(2-oxo-2-propoxy-ethyl)amino]ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)NCC(=O)OCCC)CSc2ccc(cc2N(=O)=O)N(=O)=O
Canonical_SMILES	CCCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)NC(=O)OCc1ccccc1)CSc1ccc(cc1N(=O)=O)N(=O)=O
InChI	1/C27H31N5O12S/c1-2-12-43-24(34)14-28-25(35)20(16-45-22-10-8-18(31(39)40)13-21(22)32(41)42)29-23(33)11-9-19(26(36)37)30-27(38)44-15-17-6-4-3-5-7-17/h3-8,10,13,19-20H,2,9,11-12,14-16H2,1H3,(H,28,35)(H,29,33)(H,30,38)(H,36,37)/p-1/fC27H30N5O12S/h28-30H/q-1
InChI_3D	1S/C27H31N5O12S/c1-2-12-43-24(34)14-28-25(35)20(16-45-22-10-8-18(31(39)40)13-21(22)32(41)42)29-23(33)11-9-19(26(36)37)30-27(38)44-15-17-6-4-3-5-7-17/h3-8,10,13,19-20H,2,9,11-12,14-16H2,1H3,(H,28,35)(H,29,33)(H,30,38)(H,36,37)/t19-,20+/m1/s1
AuxInfo	1/1/N:18,22,1,2,3,4,5,6,23,7,20,24,8,21,19,25,9,10,27,26,11,12,13,15,14,16,17,28,29,30,31,32,35,37,36,38,42,39,33,40,34,41,43,44,45/E:(4,5)(6,7)(36,37)(39,40)(41,42)/F:m/E:m/CRV:31.5,32.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;s9;s13;s15;s18;s20;s22;;s14s25;s16s23;s14s21;s13s26;s17s27;s10;s11;d31;d32;d13;d14;d15;d16;d17;d31;d32;s16;s15s24;s17s19;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.7091,8.1458,0;-7.7039,8.1458,0;-8.7091,6.4108,0;0,2.0104,0;-9.2066,7.2783,0;-7.7039,6.4108,0;-7.1962,7.2783,0;-4.3301,7.5104,0;-4.6962,9.8764,0;-7.1962,10.7424,0;-1.2321,6.8764,0;-.866,4.5104,0;-10.6962,11.6085,0;0,3.0104,0;-3.4641,7.0104,0;-6.1962,10.7424,0;-9.6962,11.6085,0;-2.5981,6.5104,0;-8.6962,11.6085,0;-5.6962,8.1444,0;-5.1962,9.0104,0;-1.7321,6.0104,0;-5.1962,10.7424,0;-4.3301,8.5104,0;-.866,5.5104,0;-10.2066,7.2783,0;-7.2064,5.5433,0;-10.7066,6.4123,0;-6.2064,5.5404,0;-5.1962,7.0104,0;-3.6962,9.8764,0;-7.6962,9.8764,0;-.2321,6.8764,0;-1.7321,4.0104,0;-10.7066,8.1444,0;-7.709,4.6788,0;-1.7321,7.7425,0;-7.6962,11.6085,0;0,4.0104,0;-6.1962,7.2783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.9597,8.5785,0;-7.4551,8.5796,0;-8.9597,5.9782,0;-10.6962,12.1085,0;-10.6962,11.1085,0;-11.1962,11.6085,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-6.1962,10.2424,0;-6.1962,11.2424,0;-9.6962,11.1085,0;-9.6962,12.1085,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-8.6962,11.1085,0;-8.6962,12.1085,0;-5.2631,7.8944,0;-6.1292,8.3944,0;-5.6292,9.2604,0;-1.9821,5.5774,0;-4.9462,11.1755,0;-3.8971,8.7604,0;-.433,5.7604,0;
Duplicates	CHEMBL101725_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101725_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101725_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101725_s0_t1.sdf