CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102128_p7 (2294)

Formula C₃₇H₅₉ClN₈O₁₀

MW 811.37

InChIKey BVVNIFMQNVRCER-LLUDWXKONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 56

Number_Rings 1

Number_Bonds 116

Rotat_Bonds 32

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 18

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -1.6

logP 1.558

PSA 302.86

MR 208.444

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.34085

PM7_Total_Energy_ev -10053.90048

PM7_Electronic_Energy_ev -131660.8528

PM7_Dipole_Debye 15.46064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 696.28

PM7_COSMO_Volue_cubic_ang 1032.54

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 3.0918971781410334

OPENEYE_Name (3~{S})-3-azaniumyl-4-[[(1~{S},2~{R})-1-[[(1~{S})-2-[[(1~{S})-1-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-4-methyl-pentyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-[(4-chlorophenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-4-oxo-butanoate

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCC(C)C)CC(C)C)C(C)C)NC(=O)C(C(C)O)NC(=O)C(CC(=O)[O-])[NH3+])Cl

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)N)CCC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(=O)O)[NH3+])Cc1ccc(cc1)Cl)C

InChI 1/C37H59ClN8O10/c1-18(2)8-13-25(32(40)51)43-34(53)26(14-19(3)4)42-28(48)17-41-36(55)30(20(5)6)45-35(54)27(15-22-9-11-23(38)12-10-22)44-37(56)31(21(7)47)46-33(52)24(39)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,53)(H,44,56)(H,45,54)(H,46,52)(H,49,50)/f/h39,41-46H,40H2

InChI_3D 1S/C37H59ClN8O10/c1-18(2)8-13-25(32(40)51)43-34(53)26(14-19(3)4)42-28(48)17-41-36(55)30(20(5)6)45-35(54)27(15-22-9-11-23(38)12-10-22)44-37(56)31(21(7)47)46-33(52)24(39)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,53)(H,44,56)(H,45,54)(H,46,52)(H,49,50)/p+1/t21-,24+,25+,26+,27+,30+,31+/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,20,21,26,1,2,3,4,25,27,22,24,23,34,35,36,37,5,6,31,28,32,30,7,14,29,33,8,11,12,10,9,13,56,39,38,40,41,42,44,43,45,55,46,53,54,47,50,51,49,48,52/E:(1,2)(3,4)(5,6)(9,10)(11,12)(49,50)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNOOOOOOOOO-OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;;;;s5;s7;s14;;s25;;s8s25;s9;s10s22;s11s24;s12s27;s13;s15s16s26;s17s18s27;s19s20s29;s21s33;s8;s31;s9s23;s7s32;s12s28;s10s29;s13s30;s11s33;d7;d8;d9;d10;d11;d12;d13;d14;s14;s37;s6;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s55;s39;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.7321,-1.2679,0;-7.0981,-2.9019,0;-1.2321,-2.134,0;0,-3,0;4,-2,0;-5.2321,-1.4019,0;1.5,-2.866,0;5,0,0;-5.0981,-5.9019,0;-6.0981,-6.9019,0;-6.2321,1.5981,0;-5.2321,2.5981,0;-3.0981,-3.366,0;-2.7321,-4.7321,0;2.5,-4.866,0;0,-1,0;-2.7321,-1.2679,0;5,-1,0;-6.0981,-3.9019,0;-6.0981,-4.9019,0;-5.2321,.5981,0;-6.0981,-2.9019,0;-1.7321,-3,0;0,-2,0;5,-2,0;-5.2321,-.4019,0;2.5,-2.866,0;-6.0981,-5.9019,0;-5.2321,1.5981,0;-2.2321,-3.866,0;2.5,-3.866,0;-7.5981,-2.0359,0;5,-3,0;-1.7321,-1.2679,0;-4.2321,-.4019,0;-6.0981,-1.9019,0;-.866,-3.5,0;1,-2,0;3.5,-2.866,0;-4.2321,-2.134,0;-7.5981,-3.768,0;-.2321,-2.134,0;.866,-3.5,0;3.5,-1.134,0;-4.366,-1.9019,0;1,-3.7321,0;5.866,.5,0;4.134,.5,0;3.5,-3.866,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.0981,-5.4019,0;-5.0981,-6.4019,0;-4.5981,-5.9019,0;-5.5981,-6.9019,0;-6.5981,-6.9019,0;-6.0981,-7.4019,0;-6.2321,1.0981,0;-6.2321,2.0981,0;-6.7321,1.5981,0;-5.7321,2.5981,0;-4.7321,2.5981,0;-5.2321,3.0981,0;-2.8481,-2.933,0;-3.3481,-3.799,0;-3.5311,-3.116,0;-3.1651,-4.4821,0;-2.299,-4.9821,0;-2.9821,-5.1651,0;2,-4.866,0;3,-4.866,0;2.5,-5.366,0;-.5,-1,0;.5,-1,0;-2.7321,-1.7679,0;-2.7321,-.7679,0;5.5,-1,0;4.5,-1,0;-5.5981,-3.9019,0;-6.5981,-3.9019,0;-5.5981,-4.9019,0;-6.5981,-4.9019,0;-5.7321,.5981,0;-4.7321,.5981,0;-5.5981,-2.9019,0;-2.1651,-2.75,0;-.5,-2,0;5.5,-2,0;-5.7321,-.4019,0;2.5,-2.366,0;-6.5981,-5.9019,0;-4.7321,1.5981,0;-1.799,-4.116,0;2,-3.866,0;-8.0981,-2.0359,0;-7.3481,-1.6029,0;5.5,-3,0;4.5,-3,0;-1.4821,-.8349,0;-3.9821,.0311,0;-6.5311,-1.6519,0;-.866,-4,0;1.25,-1.567,0;3.75,-3.299,0;3.75,-4.299,0;5,-3.5,0;

Duplicates CHEMBL102128_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102128_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102128_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102128_p7.sdf

Formula	C₃₇H₅₉ClN₈O₁₀
MW	811.37
InChIKey	BVVNIFMQNVRCER-LLUDWXKONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	56
Number_Rings	1
Number_Bonds	116
Rotat_Bonds	32
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	18
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-1.6
logP	1.558
PSA	302.86
MR	208.444
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.34085
PM7_Total_Energy_ev	-10053.90048
PM7_Electronic_Energy_ev	-131660.8528
PM7_Dipole_Debye	15.46064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	696.28
PM7_COSMO_Volue_cubic_ang	1032.54
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	3.0918971781410334
OPENEYE_Name	(3~{S})-3-azaniumyl-4-[[(1~{S},2~{R})-1-[[(1~{S})-2-[[(1~{S})-1-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-4-methyl-pentyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-[(4-chlorophenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-4-oxo-butanoate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCC(C)C)CC(C)C)C(C)C)NC(=O)C(C(C)O)NC(=O)C(CC(=O)[O-])[NH3+])Cl
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N)CCC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(=O)O)[NH3+])Cc1ccc(cc1)Cl)C
InChI	1/C37H59ClN8O10/c1-18(2)8-13-25(32(40)51)43-34(53)26(14-19(3)4)42-28(48)17-41-36(55)30(20(5)6)45-35(54)27(15-22-9-11-23(38)12-10-22)44-37(56)31(21(7)47)46-33(52)24(39)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,53)(H,44,56)(H,45,54)(H,46,52)(H,49,50)/f/h39,41-46H,40H2
InChI_3D	1S/C37H59ClN8O10/c1-18(2)8-13-25(32(40)51)43-34(53)26(14-19(3)4)42-28(48)17-41-36(55)30(20(5)6)45-35(54)27(15-22-9-11-23(38)12-10-22)44-37(56)31(21(7)47)46-33(52)24(39)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,53)(H,44,56)(H,45,54)(H,46,52)(H,49,50)/p+1/t21-,24+,25+,26+,27+,30+,31+/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,20,21,26,1,2,3,4,25,27,22,24,23,34,35,36,37,5,6,31,28,32,30,7,14,29,33,8,11,12,10,9,13,56,39,38,40,41,42,44,43,45,55,46,53,54,47,50,51,49,48,52/E:(1,2)(3,4)(5,6)(9,10)(11,12)(49,50)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNOOOOOOOOO-OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;;;;s5;s7;s14;;s25;;s8s25;s9;s10s22;s11s24;s12s27;s13;s15s16s26;s17s18s27;s19s20s29;s21s33;s8;s31;s9s23;s7s32;s12s28;s10s29;s13s30;s11s33;d7;d8;d9;d10;d11;d12;d13;d14;s14;s37;s6;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s55;s39;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.7321,-1.2679,0;-7.0981,-2.9019,0;-1.2321,-2.134,0;0,-3,0;4,-2,0;-5.2321,-1.4019,0;1.5,-2.866,0;5,0,0;-5.0981,-5.9019,0;-6.0981,-6.9019,0;-6.2321,1.5981,0;-5.2321,2.5981,0;-3.0981,-3.366,0;-2.7321,-4.7321,0;2.5,-4.866,0;0,-1,0;-2.7321,-1.2679,0;5,-1,0;-6.0981,-3.9019,0;-6.0981,-4.9019,0;-5.2321,.5981,0;-6.0981,-2.9019,0;-1.7321,-3,0;0,-2,0;5,-2,0;-5.2321,-.4019,0;2.5,-2.866,0;-6.0981,-5.9019,0;-5.2321,1.5981,0;-2.2321,-3.866,0;2.5,-3.866,0;-7.5981,-2.0359,0;5,-3,0;-1.7321,-1.2679,0;-4.2321,-.4019,0;-6.0981,-1.9019,0;-.866,-3.5,0;1,-2,0;3.5,-2.866,0;-4.2321,-2.134,0;-7.5981,-3.768,0;-.2321,-2.134,0;.866,-3.5,0;3.5,-1.134,0;-4.366,-1.9019,0;1,-3.7321,0;5.866,.5,0;4.134,.5,0;3.5,-3.866,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.0981,-5.4019,0;-5.0981,-6.4019,0;-4.5981,-5.9019,0;-5.5981,-6.9019,0;-6.5981,-6.9019,0;-6.0981,-7.4019,0;-6.2321,1.0981,0;-6.2321,2.0981,0;-6.7321,1.5981,0;-5.7321,2.5981,0;-4.7321,2.5981,0;-5.2321,3.0981,0;-2.8481,-2.933,0;-3.3481,-3.799,0;-3.5311,-3.116,0;-3.1651,-4.4821,0;-2.299,-4.9821,0;-2.9821,-5.1651,0;2,-4.866,0;3,-4.866,0;2.5,-5.366,0;-.5,-1,0;.5,-1,0;-2.7321,-1.7679,0;-2.7321,-.7679,0;5.5,-1,0;4.5,-1,0;-5.5981,-3.9019,0;-6.5981,-3.9019,0;-5.5981,-4.9019,0;-6.5981,-4.9019,0;-5.7321,.5981,0;-4.7321,.5981,0;-5.5981,-2.9019,0;-2.1651,-2.75,0;-.5,-2,0;5.5,-2,0;-5.7321,-.4019,0;2.5,-2.366,0;-6.5981,-5.9019,0;-4.7321,1.5981,0;-1.799,-4.116,0;2,-3.866,0;-8.0981,-2.0359,0;-7.3481,-1.6029,0;5.5,-3,0;4.5,-3,0;-1.4821,-.8349,0;-3.9821,.0311,0;-6.5311,-1.6519,0;-.866,-4,0;1.25,-1.567,0;3.75,-3.299,0;3.75,-4.299,0;5,-3.5,0;
Duplicates	CHEMBL102128_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102128_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102128_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102128_p7.sdf