CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198304_s0_p0 (2541219)

Formula C₃₀H₄₀Cl₂N₈O₈S

MW 743.66

InChIKey NYQOBPNUKXRRGH-RYDKECNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 49

Number_Rings 2

Number_Bonds 90

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 16

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 0.8

logP 4.908

PSA 278.36

MR 183.696

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.99153

PM7_Total_Energy_ev -8786.54706

PM7_Electronic_Energy_ev -102985.02615

PM7_Dipole_Debye 8.14276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 616.21

PM7_COSMO_Volue_cubic_ang 846.35

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 3.3317944861315825

OPENEYE_Name methyl (2~{S})-2-[[2-[4-chloro-2-[5-chloro-2-[2-[[(1~{S})-4-guanidino-1-methoxycarbonyl-butyl]amino]-2-oxo-ethoxy]phenyl]sulfanyl-phenoxy]acetyl]amino]-5-guanidino-pentanoate

SMILES c1cc(cc(c1OCC(=O)NC(C(=O)OC)CCCNC(=N)N)Sc2cc(ccc2OCC(=O)NC(C(=O)OC)CCCNC(=N)N)Cl)Cl

Canonical_SMILES COC(=O)[C@@H](NC(=O)COc1ccc(cc1Sc1cc(Cl)ccc1OCC(=O)N[C@H](C(=O)OC)CCCNC(=N)N)Cl)CCCNC(=N)N

InChI 1/C30H40Cl2N8O8S/c1-45-27(43)19(5-3-11-37-29(33)34)39-25(41)15-47-21-9-7-17(31)13-23(21)49-24-14-18(32)8-10-22(24)48-16-26(42)40-20(28(44)46-2)6-4-12-38-30(35)36/h7-10,13-14,19-20H,3-6,11-12,15-16H2,1-2H3,(H,39,41)(H,40,42)(H4,33,34,37)(H4,35,36,38)/f/h33,35,37-40H,34,36H2

InChI_3D 1S/C30H40Cl2N8O8S/c1-45-27(43)19(5-3-11-37-29(33)34)39-25(41)15-47-21-9-7-17(31)13-23(21)49-24-14-18(32)8-10-22(24)48-16-26(42)40-20(28(44)46-2)6-4-12-38-30(35)36/h7-10,13-14,19-20H,3-6,11-12,15-16H2,1-2H3,(H,39,41)(H,40,42)(H4,33,34,37)(H4,35,36,38)/t19-,20-/m0/s1

AuxInfo 1/1/N:19,20,23,24,25,26,3,4,1,2,27,28,5,6,21,22,11,12,29,30,7,8,9,10,13,14,15,16,17,18,48,49,31,33,32,34,37,38,35,36,39,40,41,42,45,46,43,44,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)(3,4)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,35)(34,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;;;;;;s13;s14;;;s23;s24;s23;s24;s15s25;s16s26;w17;w18;s17;s18;s13s29;s14s30;s17s27;s18s28;d13;d14;d15;d16;s7s21;s8s22;s15s19;s16s20;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;/rC:-.8675,.4975,0;4.3345,.49,0;-.8675,1.5027,0;4.3375,1.4951,0;.8675,1.5027,0;2.6025,1.5002,0;;3.4656,-.005,0;.8675,.4975,0;2.5995,.495,0;0,2.0104,0;3.4714,2.0054,0;-1.7321,-2,0;3.8248,-2.3721,0;-3.4641,-4,0;5.3193,-4.2425,0;-1.0981,-7.8301,0;9.8197,-4.1216,0;-4.3301,-5.5,0;4.449,-5.74,0;-.866,-1.5,0;4.3273,-1.5075,0;-1.5981,-5.2321,0;7.3222,-3.2483,0;-2.0981,-4.366,0;6.3222,-3.2454,0;-1.0981,-6.0981,0;8.3222,-3.2512,0;-2.5981,-3.5,0;5.3222,-3.2425,0;-.5981,-8.6962,0;9.3172,-4.9861,0;-2.0981,-7.8301,0;10.8197,-4.1245,0;-1.7321,-3,0;4.3222,-3.2396,0;-.5981,-6.9641,0;9.3222,-3.2541,0;-2.5981,-1.5,0;2.8248,-2.3692,0;-4.3301,-3.5,0;6.1839,-4.745,0;0,-1,0;3.4627,-1.005,0;-3.4641,-5,0;4.4519,-4.74,0;1.7328,-.0038,0;0,3.0104,0;3.4743,3.0054,0;-1.3001,.2469,0;4.7665,.2381,0;-1.3012,1.7514,0;4.7719,1.7426,0;1.3012,1.7514,0;2.1694,1.7502,0;-4.0801,-5.933,0;-4.5801,-5.067,0;-4.7631,-5.75,0;3.949,-5.7385,0;4.949,-5.7414,0;4.4475,-6.24,0;-.616,-1.933,0;-1.116,-1.067,0;4.5785,-1.0752,0;4.7596,-1.7588,0;-1.1651,-4.9821,0;-2.0311,-5.4821,0;7.3237,-2.7483,0;7.3208,-3.7483,0;-2.5311,-4.616,0;-1.6651,-4.116,0;6.3237,-2.7454,0;6.3208,-3.7454,0;-.6651,-5.8481,0;-1.5311,-6.3481,0;8.3208,-3.7512,0;8.3237,-2.7512,0;-2.8481,-3.067,0;5.3237,-2.7425,0;-.0981,-8.6962,0;8.8172,-4.9847,0;-2.3481,-8.2631,0;-2.3481,-7.3971,0;11.0684,-4.5582,0;11.071,-3.6922,0;-1.299,-3.25,0;4.071,-3.6719,0;-.0981,-6.9641,0;9.5735,-2.8218,0;

Duplicates CHEMBL5198304_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198304_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198304_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198304_s0_p0.sdf

Formula	C₃₀H₄₀Cl₂N₈O₈S
MW	743.66
InChIKey	NYQOBPNUKXRRGH-RYDKECNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	49
Number_Rings	2
Number_Bonds	90
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	16
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	0.8
logP	4.908
PSA	278.36
MR	183.696
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.99153
PM7_Total_Energy_ev	-8786.54706
PM7_Electronic_Energy_ev	-102985.02615
PM7_Dipole_Debye	8.14276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	616.21
PM7_COSMO_Volue_cubic_ang	846.35
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	3.3317944861315825
OPENEYE_Name	methyl (2~{S})-2-[[2-[4-chloro-2-[5-chloro-2-[2-[[(1~{S})-4-guanidino-1-methoxycarbonyl-butyl]amino]-2-oxo-ethoxy]phenyl]sulfanyl-phenoxy]acetyl]amino]-5-guanidino-pentanoate
SMILES	c1cc(cc(c1OCC(=O)NC(C(=O)OC)CCCNC(=N)N)Sc2cc(ccc2OCC(=O)NC(C(=O)OC)CCCNC(=N)N)Cl)Cl
Canonical_SMILES	COC(=O)[C@@H](NC(=O)COc1ccc(cc1Sc1cc(Cl)ccc1OCC(=O)N[C@H](C(=O)OC)CCCNC(=N)N)Cl)CCCNC(=N)N
InChI	1/C30H40Cl2N8O8S/c1-45-27(43)19(5-3-11-37-29(33)34)39-25(41)15-47-21-9-7-17(31)13-23(21)49-24-14-18(32)8-10-22(24)48-16-26(42)40-20(28(44)46-2)6-4-12-38-30(35)36/h7-10,13-14,19-20H,3-6,11-12,15-16H2,1-2H3,(H,39,41)(H,40,42)(H4,33,34,37)(H4,35,36,38)/f/h33,35,37-40H,34,36H2
InChI_3D	1S/C30H40Cl2N8O8S/c1-45-27(43)19(5-3-11-37-29(33)34)39-25(41)15-47-21-9-7-17(31)13-23(21)49-24-14-18(32)8-10-22(24)48-16-26(42)40-20(28(44)46-2)6-4-12-38-30(35)36/h7-10,13-14,19-20H,3-6,11-12,15-16H2,1-2H3,(H,39,41)(H,40,42)(H4,33,34,37)(H4,35,36,38)/t19-,20-/m0/s1
AuxInfo	1/1/N:19,20,23,24,25,26,3,4,1,2,27,28,5,6,21,22,11,12,29,30,7,8,9,10,13,14,15,16,17,18,48,49,31,33,32,34,37,38,35,36,39,40,41,42,45,46,43,44,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)(3,4)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,35)(34,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;;;;;;s13;s14;;;s23;s24;s23;s24;s15s25;s16s26;w17;w18;s17;s18;s13s29;s14s30;s17s27;s18s28;d13;d14;d15;d16;s7s21;s8s22;s15s19;s16s20;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;/rC:-.8675,.4975,0;4.3345,.49,0;-.8675,1.5027,0;4.3375,1.4951,0;.8675,1.5027,0;2.6025,1.5002,0;;3.4656,-.005,0;.8675,.4975,0;2.5995,.495,0;0,2.0104,0;3.4714,2.0054,0;-1.7321,-2,0;3.8248,-2.3721,0;-3.4641,-4,0;5.3193,-4.2425,0;-1.0981,-7.8301,0;9.8197,-4.1216,0;-4.3301,-5.5,0;4.449,-5.74,0;-.866,-1.5,0;4.3273,-1.5075,0;-1.5981,-5.2321,0;7.3222,-3.2483,0;-2.0981,-4.366,0;6.3222,-3.2454,0;-1.0981,-6.0981,0;8.3222,-3.2512,0;-2.5981,-3.5,0;5.3222,-3.2425,0;-.5981,-8.6962,0;9.3172,-4.9861,0;-2.0981,-7.8301,0;10.8197,-4.1245,0;-1.7321,-3,0;4.3222,-3.2396,0;-.5981,-6.9641,0;9.3222,-3.2541,0;-2.5981,-1.5,0;2.8248,-2.3692,0;-4.3301,-3.5,0;6.1839,-4.745,0;0,-1,0;3.4627,-1.005,0;-3.4641,-5,0;4.4519,-4.74,0;1.7328,-.0038,0;0,3.0104,0;3.4743,3.0054,0;-1.3001,.2469,0;4.7665,.2381,0;-1.3012,1.7514,0;4.7719,1.7426,0;1.3012,1.7514,0;2.1694,1.7502,0;-4.0801,-5.933,0;-4.5801,-5.067,0;-4.7631,-5.75,0;3.949,-5.7385,0;4.949,-5.7414,0;4.4475,-6.24,0;-.616,-1.933,0;-1.116,-1.067,0;4.5785,-1.0752,0;4.7596,-1.7588,0;-1.1651,-4.9821,0;-2.0311,-5.4821,0;7.3237,-2.7483,0;7.3208,-3.7483,0;-2.5311,-4.616,0;-1.6651,-4.116,0;6.3237,-2.7454,0;6.3208,-3.7454,0;-.6651,-5.8481,0;-1.5311,-6.3481,0;8.3208,-3.7512,0;8.3237,-2.7512,0;-2.8481,-3.067,0;5.3237,-2.7425,0;-.0981,-8.6962,0;8.8172,-4.9847,0;-2.3481,-8.2631,0;-2.3481,-7.3971,0;11.0684,-4.5582,0;11.071,-3.6922,0;-1.299,-3.25,0;4.071,-3.6719,0;-.0981,-6.9641,0;9.5735,-2.8218,0;
Duplicates	CHEMBL5198304_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198304_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198304_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198304_s0_p0.sdf