CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101843_s0_p0_t0 (1982)

Formula C₂₂H₃₁N₅O₁₀S

MW 557.57

InChIKey CNZONXYVGCXFKX-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 15

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -1.7

logP 3.5213

PSA 261.44

MR 136.032

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.27661

PM7_Total_Energy_ev -7176.80462

PM7_Electronic_Energy_ev -68994.75038

PM7_Dipole_Debye 6.28178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev -2.553

PM7_COSMO_Area_square_ang 503.51

PM7_COSMO_Volue_cubic_ang 641.01

PM7_Electron_Affinity_ev 2.553

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 7.254

PM7_Global_Hardness_ev 3.627

PM7_Global_Softness_ev 0.27570995312930796

PM7_Chemical_Potential_ev -6.18

PM7_Electronigativity_ev 6.18

PM7_Back_Donation_Energy_ev -0.90675

PM7_Electrophilicity_ev 5.265012406947891

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

SMILES c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)OCCC)NC(=O)CCC(C(=O)OCCC)N

Canonical_SMILES CCCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OCCC)N)CSc1ccc(cc1[N](=O)O)[N](=O)O

InChI 1/C22H31N5O10S/c1-3-9-36-20(29)12-24-21(30)16(25-19(28)8-6-15(23)22(31)37-10-4-2)13-38-18-7-5-14(26(32)33)11-17(18)27(34)35/h5,7,11,15-16H,3-4,6,8-10,12-13,23H2,1-2H3,(H,24,30)(H,25,28)/f/h24-25H

InChI_3D 1S/C22H33N5O10S/c1-3-9-36-20(29)12-24-21(30)16(25-19(28)8-6-15(23)22(31)37-10-4-2)13-38-18-7-5-14(26(32)33)11-17(18)27(34)35/h5,7,11,15-16H,3-4,6,8-10,12-13,23H2,1-2H3,(H,24,30)(H,25,28)(H,32,33)(H,34,35)/t15-,16-/m0/s1

AuxInfo 1/1/N:11,12,15,16,1,17,2,13,18,19,3,14,20,4,22,21,5,6,7,9,8,10,23,24,25,26,27,30,32,31,33,28,34,29,35,36,37,38/E:(32,33)(34,35)/F:m/E:m/CRV:26.5,27.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s11;s12;s13;s15;s16;;s8s20;s10s17;s22;s8s14;s7s21;s4;s5;s26;s27;d7;d8;d9;d10;d26;d27;s9s18;s10s19;s6s20;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;1.7679,8.3405,0;-8.6603,6.0104,0;2.7679,11.8046,0;.2679,5.7425,0;-4.3301,4.5104,0;-7.7942,5.5104,0;2.2679,10.9386,0;.7679,6.6085,0;-6.9282,5.0104,0;1.7679,10.0726,0;-.866,3.5104,0;-1.7321,4.0104,0;1.2679,7.4745,0;2.134,6.9745,0;-3.4641,4.0104,0;-1.2321,4.8764,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;2.7679,8.3405,0;-.866,-1.5,0;2.5995,1.4976,0;-6.0622,4.5104,0;1.2679,9.2066,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-8.9103,5.5774,0;-8.4103,6.4434,0;-9.0933,6.2604,0;2.3349,12.0546,0;3.201,11.5546,0;3.0179,12.2376,0;-.1651,5.9925,0;.701,5.4925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;-7.5442,5.9434,0;-8.0442,5.0774,0;2.701,10.6886,0;1.8349,11.1886,0;.3349,6.8585,0;1.201,6.3585,0;-6.6782,5.4434,0;-7.1782,4.5774,0;2.201,9.8226,0;1.3349,10.3226,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;.8349,7.7245,0;2.567,7.2245,0;2.134,6.4745,0;-3.4641,3.5104,0;-1.4821,5.3094,0;

Duplicates CHEMBL101843_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101843_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101843_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101843_s0_p0_t0.sdf

Formula	C₂₂H₃₁N₅O₁₀S
MW	557.57
InChIKey	CNZONXYVGCXFKX-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	15
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-1.7
logP	3.5213
PSA	261.44
MR	136.032
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.27661
PM7_Total_Energy_ev	-7176.80462
PM7_Electronic_Energy_ev	-68994.75038
PM7_Dipole_Debye	6.28178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	-2.553
PM7_COSMO_Area_square_ang	503.51
PM7_COSMO_Volue_cubic_ang	641.01
PM7_Electron_Affinity_ev	2.553
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	7.254
PM7_Global_Hardness_ev	3.627
PM7_Global_Softness_ev	0.27570995312930796
PM7_Chemical_Potential_ev	-6.18
PM7_Electronigativity_ev	6.18
PM7_Back_Donation_Energy_ev	-0.90675
PM7_Electrophilicity_ev	5.265012406947891
OPENEYE_Name	propyl (2~{S})-2-amino-5-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-2-[(2-oxo-2-propoxy-ethyl)amino]ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)OCCC)NC(=O)CCC(C(=O)OCCC)N
Canonical_SMILES	CCCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OCCC)N)CSc1ccc(cc1[N](=O)O)[N](=O)O
InChI	1/C22H31N5O10S/c1-3-9-36-20(29)12-24-21(30)16(25-19(28)8-6-15(23)22(31)37-10-4-2)13-38-18-7-5-14(26(32)33)11-17(18)27(34)35/h5,7,11,15-16H,3-4,6,8-10,12-13,23H2,1-2H3,(H,24,30)(H,25,28)/f/h24-25H
InChI_3D	1S/C22H33N5O10S/c1-3-9-36-20(29)12-24-21(30)16(25-19(28)8-6-15(23)22(31)37-10-4-2)13-38-18-7-5-14(26(32)33)11-17(18)27(34)35/h5,7,11,15-16H,3-4,6,8-10,12-13,23H2,1-2H3,(H,24,30)(H,25,28)(H,32,33)(H,34,35)/t15-,16-/m0/s1
AuxInfo	1/1/N:11,12,15,16,1,17,2,13,18,19,3,14,20,4,22,21,5,6,7,9,8,10,23,24,25,26,27,30,32,31,33,28,34,29,35,36,37,38/E:(32,33)(34,35)/F:m/E:m/CRV:26.5,27.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s11;s12;s13;s15;s16;;s8s20;s10s17;s22;s8s14;s7s21;s4;s5;s26;s27;d7;d8;d9;d10;d26;d27;s9s18;s10s19;s6s20;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;1.7679,8.3405,0;-8.6603,6.0104,0;2.7679,11.8046,0;.2679,5.7425,0;-4.3301,4.5104,0;-7.7942,5.5104,0;2.2679,10.9386,0;.7679,6.6085,0;-6.9282,5.0104,0;1.7679,10.0726,0;-.866,3.5104,0;-1.7321,4.0104,0;1.2679,7.4745,0;2.134,6.9745,0;-3.4641,4.0104,0;-1.2321,4.8764,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;2.7679,8.3405,0;-.866,-1.5,0;2.5995,1.4976,0;-6.0622,4.5104,0;1.2679,9.2066,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-8.9103,5.5774,0;-8.4103,6.4434,0;-9.0933,6.2604,0;2.3349,12.0546,0;3.201,11.5546,0;3.0179,12.2376,0;-.1651,5.9925,0;.701,5.4925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;-7.5442,5.9434,0;-8.0442,5.0774,0;2.701,10.6886,0;1.8349,11.1886,0;.3349,6.8585,0;1.201,6.3585,0;-6.6782,5.4434,0;-7.1782,4.5774,0;2.201,9.8226,0;1.3349,10.3226,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;.8349,7.7245,0;2.567,7.2245,0;2.134,6.4745,0;-3.4641,3.5104,0;-1.4821,5.3094,0;
Duplicates	CHEMBL101843_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101843_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101843_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101843_s0_p0_t0.sdf