CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101725_s0_t0 (1853)

Formula C₂₇H₃₁N₅O₁₂S

MW 649.63

InChIKey XZYVPFGCPYQDFT-VVPMXBQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 17

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -1.33

logP 4.311

PSA 284.75

MR 157.967

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.23362

PM7_Total_Energy_ev -8381.4613

PM7_Electronic_Energy_ev -88588.5877

PM7_Dipole_Debye 6.89216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -2.041

PM7_COSMO_Area_square_ang 536.48

PM7_COSMO_Volue_cubic_ang 742.07

PM7_Electron_Affinity_ev 2.041

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -5.772

PM7_Electronigativity_ev 5.772

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 4.464752613240418

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-pentanoic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NCC(=O)OCCC)CSc2ccc(cc2[N+](=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(cc1[N](=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)/f/h28-30,36H

InChI_3D 1S/C27H33N5O12S/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)(H,39,40)(H,41,42)/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:18,22,1,2,3,4,5,6,23,7,20,24,8,21,19,25,9,10,27,26,11,12,13,15,14,16,17,28,29,30,31,32,35,37,36,42,38,39,33,40,34,41,43,44,45/E:(4,5)(6,7)(39,40)(41,42)/CRV:31.5,32.5/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;s9;s13;s15;s18;s20;s22;;s14s25;s16s23;s14s21;s13s26;s17s27;s10;s11;s31;s32;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;s42;/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;-1.4821,8.1755,0;

Duplicates CHEMBL101725_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101725_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101725_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101725_s0_t0.sdf

Formula	C₂₇H₃₁N₅O₁₂S
MW	649.63
InChIKey	XZYVPFGCPYQDFT-VVPMXBQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	17
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-1.33
logP	4.311
PSA	284.75
MR	157.967
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.23362
PM7_Total_Energy_ev	-8381.4613
PM7_Electronic_Energy_ev	-88588.5877
PM7_Dipole_Debye	6.89216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-2.041
PM7_COSMO_Area_square_ang	536.48
PM7_COSMO_Volue_cubic_ang	742.07
PM7_Electron_Affinity_ev	2.041
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-5.772
PM7_Electronigativity_ev	5.772
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	4.464752613240418
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-pentanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NCC(=O)OCCC)CSc2ccc(cc2[N+](=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(cc1[N](=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)/f/h28-30,36H
InChI_3D	1S/C27H33N5O12S/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)(H,39,40)(H,41,42)/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:18,22,1,2,3,4,5,6,23,7,20,24,8,21,19,25,9,10,27,26,11,12,13,15,14,16,17,28,29,30,31,32,35,37,36,42,38,39,33,40,34,41,43,44,45/E:(4,5)(6,7)(39,40)(41,42)/CRV:31.5,32.5/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;;s9;s13;s15;s18;s20;s22;;s14s25;s16s23;s14s21;s13s26;s17s27;s10;s11;s31;s32;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;s42;/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;-1.4821,8.1755,0;
Duplicates	CHEMBL101725_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101725_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101725_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101725_s0_t0.sdf