CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101843_s0_p0_t1 (1983)

Formula C₂₂H₃₂N₅O₁₀S

MW 558.58

InChIKey CNZONXYVGCXFKX-GYZAFQNENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 15

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 1.52

logP 2.3214

PSA 255.38

MR 140.451

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.0871

PM7_Total_Energy_ev -7183.49308

PM7_Electronic_Energy_ev -64155.08938

PM7_Dipole_Debye 30.84871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.423

PM7_LUMO_Energy_ev -4.221

PM7_COSMO_Area_square_ang 558.04

PM7_COSMO_Volue_cubic_ang 644.5

PM7_Electron_Affinity_ev 4.221

PM7_Ionization_Energy_ev 11.423

PM7_Energy_Gap_ev 7.202

PM7_Global_Hardness_ev 3.601

PM7_Global_Softness_ev 0.27770063871146905

PM7_Chemical_Potential_ev -7.822

PM7_Electronigativity_ev 7.822

PM7_Back_Donation_Energy_ev -0.90025

PM7_Electrophilicity_ev 8.495374062760344

OPENEYE_Name [(1~{S})-4-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-2-[(2-oxo-2-propoxy-ethyl)amino]ethyl]amino]-4-oxo-1-propoxycarbonyl-butyl]ammonium

SMILES c1cc(c(cc1N(=O)=O)N(=O)=O)SCC(C(=O)NCC(=O)OCCC)NC(=O)CCC(C(=O)OCCC)[NH3+]

Canonical_SMILES CCCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OCCC)[NH3+])CSc1ccc(cc1N(=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)/p+1/fC22H32N5O10S/h23-25H/q+1

InChI_3D 1S/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)/p+1/t15-,16-/m0/s1

AuxInfo 1/1/N:11,12,15,16,1,17,2,13,18,19,3,14,20,4,22,21,5,6,7,9,8,10,27,23,24,25,26,28,30,29,31,32,33,34,35,36,37,38/E:(32,33)(34,35)/F:m/E:m/CRV:26.5,27.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s11;s12;s13;s15;s16;;s8s20;s10s17;s8s14;s7s21;s4;s5;s22;d7;d8;d9;d10;d25;d25;d26;d26;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;s24;s27;s27;s27;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-3.4641,4.0104,0;-1.2321,4.8764,0;-.7321,7.4745,0;-5.5622,6.3764,0;.2679,10.9386,0;-4.5622,9.8405,0;-4.3301,4.5104,0;-1.2321,6.6085,0;-.2321,10.0726,0;-5.0622,8.9745,0;-5.1962,5.0104,0;-.7321,9.2066,0;-5.5622,8.1085,0;-.866,3.5104,0;-1.7321,4.0104,0;-6.0622,5.5104,0;-1.7321,5.7425,0;-2.5981,4.5104,0;0,-1,0;1.735,2.0001,0;-6.9282,6.0104,0;-3.4641,3.0104,0;-.2321,4.8764,0;.2679,7.4745,0;-4.5622,6.3764,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.2321,8.3405,0;-6.0622,7.2424,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.1651,11.1886,0;.701,10.6886,0;.5179,11.3716,0;-4.9952,10.0905,0;-4.1292,9.5905,0;-4.3122,10.2735,0;-4.5801,4.0774,0;-4.0801,4.9434,0;-.799,6.3585,0;-1.6651,6.8585,0;.201,9.8226,0;-.6651,10.3226,0;-4.6292,8.7245,0;-5.4952,9.2245,0;-5.4462,4.5774,0;-4.9462,5.4434,0;-.299,8.9566,0;-1.1651,9.4566,0;-5.1292,7.8585,0;-5.9952,8.3585,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-6.3122,5.0774,0;-2.2321,5.7425,0;-2.5981,5.0104,0;-7.1782,5.5774,0;-7.3612,6.2604,0;-6.6782,6.4434,0;

Duplicates CHEMBL101843_s0_p0_t1;CHEMBL101843_s0_p7_t0;CHEMBL101843_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101843_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101843_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101843_s0_p0_t1.sdf

Formula	C₂₂H₃₂N₅O₁₀S
MW	558.58
InChIKey	CNZONXYVGCXFKX-GYZAFQNENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	15
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	1.52
logP	2.3214
PSA	255.38
MR	140.451
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.0871
PM7_Total_Energy_ev	-7183.49308
PM7_Electronic_Energy_ev	-64155.08938
PM7_Dipole_Debye	30.84871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.423
PM7_LUMO_Energy_ev	-4.221
PM7_COSMO_Area_square_ang	558.04
PM7_COSMO_Volue_cubic_ang	644.5
PM7_Electron_Affinity_ev	4.221
PM7_Ionization_Energy_ev	11.423
PM7_Energy_Gap_ev	7.202
PM7_Global_Hardness_ev	3.601
PM7_Global_Softness_ev	0.27770063871146905
PM7_Chemical_Potential_ev	-7.822
PM7_Electronigativity_ev	7.822
PM7_Back_Donation_Energy_ev	-0.90025
PM7_Electrophilicity_ev	8.495374062760344
OPENEYE_Name	[(1~{S})-4-[[(1~{R})-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-2-[(2-oxo-2-propoxy-ethyl)amino]ethyl]amino]-4-oxo-1-propoxycarbonyl-butyl]ammonium
SMILES	c1cc(c(cc1N(=O)=O)N(=O)=O)SCC(C(=O)NCC(=O)OCCC)NC(=O)CCC(C(=O)OCCC)[NH3+]
Canonical_SMILES	CCCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OCCC)[NH3+])CSc1ccc(cc1N(=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)/p+1/fC22H32N5O10S/h23-25H/q+1
InChI_3D	1S/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)/p+1/t15-,16-/m0/s1
AuxInfo	1/1/N:11,12,15,16,1,17,2,13,18,19,3,14,20,4,22,21,5,6,7,9,8,10,27,23,24,25,26,28,30,29,31,32,33,34,35,36,37,38/E:(32,33)(34,35)/F:m/E:m/CRV:26.5,27.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7;s9;s11;s12;s13;s15;s16;;s8s20;s10s17;s8s14;s7s21;s4;s5;s22;d7;d8;d9;d10;d25;d25;d26;d26;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;s24;s27;s27;s27;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-3.4641,4.0104,0;-1.2321,4.8764,0;-.7321,7.4745,0;-5.5622,6.3764,0;.2679,10.9386,0;-4.5622,9.8405,0;-4.3301,4.5104,0;-1.2321,6.6085,0;-.2321,10.0726,0;-5.0622,8.9745,0;-5.1962,5.0104,0;-.7321,9.2066,0;-5.5622,8.1085,0;-.866,3.5104,0;-1.7321,4.0104,0;-6.0622,5.5104,0;-1.7321,5.7425,0;-2.5981,4.5104,0;0,-1,0;1.735,2.0001,0;-6.9282,6.0104,0;-3.4641,3.0104,0;-.2321,4.8764,0;.2679,7.4745,0;-4.5622,6.3764,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.2321,8.3405,0;-6.0622,7.2424,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.1651,11.1886,0;.701,10.6886,0;.5179,11.3716,0;-4.9952,10.0905,0;-4.1292,9.5905,0;-4.3122,10.2735,0;-4.5801,4.0774,0;-4.0801,4.9434,0;-.799,6.3585,0;-1.6651,6.8585,0;.201,9.8226,0;-.6651,10.3226,0;-4.6292,8.7245,0;-5.4952,9.2245,0;-5.4462,4.5774,0;-4.9462,5.4434,0;-.299,8.9566,0;-1.1651,9.4566,0;-5.1292,7.8585,0;-5.9952,8.3585,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-6.3122,5.0774,0;-2.2321,5.7425,0;-2.5981,5.0104,0;-7.1782,5.5774,0;-7.3612,6.2604,0;-6.6782,6.4434,0;
Duplicates	CHEMBL101843_s0_p0_t1;CHEMBL101843_s0_p7_t0;CHEMBL101843_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101843_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101843_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101843_s0_p0_t1.sdf