CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104512_p7 (4693)

Formula C₄₃H₅₃ClN₅O₆

MW 771.37

InChIKey NGDKIABSGYOZAO-PXCBMPIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 108

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 111

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 6.96

logP 5.8322

PSA 162.47

MR 215.107

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.75523

PM7_Total_Energy_ev -8962.17284

PM7_Electronic_Energy_ev -114598.84135

PM7_Dipole_Debye 3.76076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.529

PM7_LUMO_Energy_ev -3.211

PM7_COSMO_Area_square_ang 701.19

PM7_COSMO_Volue_cubic_ang 978.2

PM7_Electron_Affinity_ev 3.211

PM7_Ionization_Energy_ev 11.529

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -7.37

PM7_Electronigativity_ev 7.37

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 6.530043279634527

OPENEYE_Name [(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-[(4-chlorophenyl)methyl]ammonium

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3ccc(cc3)Cl)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4

Canonical_SMILES Clc1ccc(cc1)C[NH2+][C@H]([C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1)O)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C

InChI 1/C43H52ClN5O6/c1-28(2)36(40(51)46-26-31-16-10-6-11-17-31)48-42(53)38(45-25-32-20-22-34(44)23-21-32)39(50)35(24-30-14-8-5-9-15-30)47-41(52)37(29(3)4)49-43(54)55-27-33-18-12-7-13-19-33/h5-23,28-29,35-39,45,50H,24-27H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/p+1/fC43H53ClN5O6/h45-49H/q+1

InChI_3D 1S/C43H52ClN5O6/c1-28(2)36(40(51)46-26-31-16-10-6-11-17-31)48-42(53)38(45-25-32-20-22-34(44)23-21-32)39(50)35(24-30-14-8-5-9-15-30)47-41(52)37(29(3)4)49-43(54)55-27-33-18-12-7-13-19-33/h5-23,28-29,35-39,45,50H,24-27H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/p+1/t35-,36-,37-,38+,39+/m0/s1

AuxInfo 1/1/N:29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,33,35,34,36,40,41,20,21,22,23,24,42,37,39,38,43,25,27,26,28,55,48,44,46,45,47,53,49,51,50,52,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;d10s11;d12s13;s16d17;d14s15;s18d19;;;;;;;;;s20;s21;s22;s23;s25;s26;s27;s29s30s37;s31s32s39;s33;s38s42;s25s34;s26s37;s27s42;s28s39;s35s38;d25;d26;d27;d28;s43;s28s36;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s53;s48;/rC:;7.4887,5.9962,0;-6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;6.6241,5.4937,0;7.4916,6.9963,0;-6.842,8.3816,0;-5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;5.7535,5.9963,0;6.621,7.4989,0;-5.9715,7.879,0;-5.104,9.3816,0;-.8675,10.2579,0;.8675,10.2579,0;-.8675,11.2631,0;.8675,11.2631,0;0,2.0104,0;5.7476,7.0014,0;0,9.7604,0;-5.0981,8.3764,0;0,11.7708,0;2.5,7.8764,0;1,6.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;3.5,5.8764,0;2.5,4.8764,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;4.2321,7.8764,0;0,8.0104,0;-4.2321,7.8764,0;2.5,6.8764,0;0,6.0104,0;-2.5,4.8764,0;2.5,5.8764,0;-3.5,4.8764,0;0,4.0104,0;0,5.0104,0;3.366,8.3764,0;1.5,6.8764,0;-1,4.0104,0;-2.5,5.8764,0;0,7.0104,0;1.634,8.3764,0;1.5,5.1444,0;-1,5.7425,0;-4.2321,5.8764,0;1,5.0104,0;-3.366,7.3764,0;0,12.7708,0;0,-.5,0;7.9217,5.7462,0;-7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;6.6248,4.9937,0;7.9249,7.2456,0;-7.2754,8.1322,0;-5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3213,5.745,0;6.6225,7.9988,0;-5.973,7.379,0;-4.6717,9.6328,0;-1.3002,10.0073,0;1.3001,10.0073,0;-1.3012,11.5118,0;1.3012,11.5118,0;3.5,6.3764,0;3.5,5.3764,0;4,5.8764,0;3,4.8764,0;2,4.8764,0;2.5,4.3764,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;3.9821,7.4434,0;4.4821,8.3094,0;.5,8.0104,0;-.5,8.0104,0;-4.4821,7.4434,0;-3.9821,8.3094,0;3,6.8764,0;-.5,6.0104,0;-2.5,4.3764,0;2,5.8764,0;-3.5,5.3764,0;.5,4.0104,0;-.5,5.0104,0;3.366,8.8764,0;1.25,7.3094,0;-1.25,3.5774,0;-2.067,6.1264,0;.5,7.0104,0;1.25,4.5774,0;-.5,7.0104,0;

Duplicates CHEMBL104512_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104512_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104512_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104512_p7.sdf

Formula	C₄₃H₅₃ClN₅O₆
MW	771.37
InChIKey	NGDKIABSGYOZAO-PXCBMPIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	108
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	111
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	6.96
logP	5.8322
PSA	162.47
MR	215.107
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.75523
PM7_Total_Energy_ev	-8962.17284
PM7_Electronic_Energy_ev	-114598.84135
PM7_Dipole_Debye	3.76076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.529
PM7_LUMO_Energy_ev	-3.211
PM7_COSMO_Area_square_ang	701.19
PM7_COSMO_Volue_cubic_ang	978.2
PM7_Electron_Affinity_ev	3.211
PM7_Ionization_Energy_ev	11.529
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-7.37
PM7_Electronigativity_ev	7.37
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	6.530043279634527
OPENEYE_Name	[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-[(4-chlorophenyl)methyl]ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3ccc(cc3)Cl)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4
Canonical_SMILES	Clc1ccc(cc1)C[NH2+][C@H]([C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1)O)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChI	1/C43H52ClN5O6/c1-28(2)36(40(51)46-26-31-16-10-6-11-17-31)48-42(53)38(45-25-32-20-22-34(44)23-21-32)39(50)35(24-30-14-8-5-9-15-30)47-41(52)37(29(3)4)49-43(54)55-27-33-18-12-7-13-19-33/h5-23,28-29,35-39,45,50H,24-27H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/p+1/fC43H53ClN5O6/h45-49H/q+1
InChI_3D	1S/C43H52ClN5O6/c1-28(2)36(40(51)46-26-31-16-10-6-11-17-31)48-42(53)38(45-25-32-20-22-34(44)23-21-32)39(50)35(24-30-14-8-5-9-15-30)47-41(52)37(29(3)4)49-43(54)55-27-33-18-12-7-13-19-33/h5-23,28-29,35-39,45,50H,24-27H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/p+1/t35-,36-,37-,38+,39+/m0/s1
AuxInfo	1/1/N:29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,33,35,34,36,40,41,20,21,22,23,24,42,37,39,38,43,25,27,26,28,55,48,44,46,45,47,53,49,51,50,52,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;d10s11;d12s13;s16d17;d14s15;s18d19;;;;;;;;;s20;s21;s22;s23;s25;s26;s27;s29s30s37;s31s32s39;s33;s38s42;s25s34;s26s37;s27s42;s28s39;s35s38;d25;d26;d27;d28;s43;s28s36;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s53;s48;/rC:;7.4887,5.9962,0;-6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;6.6241,5.4937,0;7.4916,6.9963,0;-6.842,8.3816,0;-5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;5.7535,5.9963,0;6.621,7.4989,0;-5.9715,7.879,0;-5.104,9.3816,0;-.8675,10.2579,0;.8675,10.2579,0;-.8675,11.2631,0;.8675,11.2631,0;0,2.0104,0;5.7476,7.0014,0;0,9.7604,0;-5.0981,8.3764,0;0,11.7708,0;2.5,7.8764,0;1,6.0104,0;-1.5,4.8764,0;-3.366,6.3764,0;3.5,5.8764,0;2.5,4.8764,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;4.2321,7.8764,0;0,8.0104,0;-4.2321,7.8764,0;2.5,6.8764,0;0,6.0104,0;-2.5,4.8764,0;2.5,5.8764,0;-3.5,4.8764,0;0,4.0104,0;0,5.0104,0;3.366,8.3764,0;1.5,6.8764,0;-1,4.0104,0;-2.5,5.8764,0;0,7.0104,0;1.634,8.3764,0;1.5,5.1444,0;-1,5.7425,0;-4.2321,5.8764,0;1,5.0104,0;-3.366,7.3764,0;0,12.7708,0;0,-.5,0;7.9217,5.7462,0;-7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;6.6248,4.9937,0;7.9249,7.2456,0;-7.2754,8.1322,0;-5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3213,5.745,0;6.6225,7.9988,0;-5.973,7.379,0;-4.6717,9.6328,0;-1.3002,10.0073,0;1.3001,10.0073,0;-1.3012,11.5118,0;1.3012,11.5118,0;3.5,6.3764,0;3.5,5.3764,0;4,5.8764,0;3,4.8764,0;2,4.8764,0;2.5,4.3764,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;3.9821,7.4434,0;4.4821,8.3094,0;.5,8.0104,0;-.5,8.0104,0;-4.4821,7.4434,0;-3.9821,8.3094,0;3,6.8764,0;-.5,6.0104,0;-2.5,4.3764,0;2,5.8764,0;-3.5,5.3764,0;.5,4.0104,0;-.5,5.0104,0;3.366,8.8764,0;1.25,7.3094,0;-1.25,3.5774,0;-2.067,6.1264,0;.5,7.0104,0;1.25,4.5774,0;-.5,7.0104,0;
Duplicates	CHEMBL104512_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104512_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104512_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104512_p7.sdf