CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104783_p7 (4979)

Formula C₄₄H₅₆N₅O₇

MW 766.96

InChIKey PTUDGEXQSRHGJV-MCTNAXESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 112

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 115

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 6.2

logP 5.1874

PSA 171.7

MR 216.589

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.61993

PM7_Total_Energy_ev -9153.69277

PM7_Electronic_Energy_ev -118135.64882

PM7_Dipole_Debye 4.00869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.445

PM7_LUMO_Energy_ev -2.831

PM7_COSMO_Area_square_ang 711.57

PM7_COSMO_Volue_cubic_ang 988.19

PM7_Electron_Affinity_ev 2.831

PM7_Ionization_Energy_ev 11.445

PM7_Energy_Gap_ev 8.614

PM7_Global_Hardness_ev 4.307

PM7_Global_Softness_ev 0.23218017181332715

PM7_Chemical_Potential_ev -7.138

PM7_Electronigativity_ev 7.138

PM7_Back_Donation_Energy_ev -1.07675

PM7_Electrophilicity_ev 5.914911074994196

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-methoxyphenyl)methyl]ammonium

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

Canonical_SMILES COc1ccc(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/C44H55N5O7/c1-29(2)37(41(51)46-27-32-17-11-7-12-18-32)48-43(53)39(45-26-33-21-23-35(55-5)24-22-33)40(50)36(25-31-15-9-6-10-16-31)47-42(52)38(30(3)4)49-44(54)56-28-34-19-13-8-14-20-34/h6-24,29-30,36-40,45,50H,25-28H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/p+1/fC44H56N5O7/h45-49H/q+1

InChI_3D 1S/C44H55N5O7/c1-29(2)37(41(51)46-27-32-17-11-7-12-18-32)48-43(53)39(45-26-33-21-23-35(55-5)24-22-33)40(50)36(25-31-15-9-6-10-16-31)47-42(52)38(30(3)4)49-44(54)56-28-34-19-13-8-14-20-34/h6-24,29-30,36-40,45,50H,25-28H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/p+1/t36-,37-,38-,39+,40+/m0/s1

AuxInfo 1/1/N:29,30,31,32,33,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,34,36,35,37,41,42,20,21,22,23,24,43,38,40,39,44,25,27,26,28,49,45,47,46,48,54,50,52,51,53,55,56/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29s30s38;s31s32s40;s34;s39s43;s25s35;s26s38;s27s43;s28s40;s36s39;d25;d26;d27;d28;s44;s24s33;s28s37;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s54;s49;/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;.866,13.2708,0;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;0,12.7708,0;-3.366,7.3764,0;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;1.3001,10.0073,0;-1.3002,10.0073,0;1.3012,11.5118,0;-1.3013,11.5118,0;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;1.116,12.8378,0;.616,13.7038,0;1.299,13.5208,0;-.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 CHEMBL104783_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104783_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104783_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104783_p7.sdf

Formula	C₄₄H₅₆N₅O₇
MW	766.96
InChIKey	PTUDGEXQSRHGJV-MCTNAXESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	112
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	115
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	6.2
logP	5.1874
PSA	171.7
MR	216.589
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.61993
PM7_Total_Energy_ev	-9153.69277
PM7_Electronic_Energy_ev	-118135.64882
PM7_Dipole_Debye	4.00869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.445
PM7_LUMO_Energy_ev	-2.831
PM7_COSMO_Area_square_ang	711.57
PM7_COSMO_Volue_cubic_ang	988.19
PM7_Electron_Affinity_ev	2.831
PM7_Ionization_Energy_ev	11.445
PM7_Energy_Gap_ev	8.614
PM7_Global_Hardness_ev	4.307
PM7_Global_Softness_ev	0.23218017181332715
PM7_Chemical_Potential_ev	-7.138
PM7_Electronigativity_ev	7.138
PM7_Back_Donation_Energy_ev	-1.07675
PM7_Electrophilicity_ev	5.914911074994196
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-methoxyphenyl)methyl]ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3ccc(cc3)OC)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4
Canonical_SMILES	COc1ccc(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/C44H55N5O7/c1-29(2)37(41(51)46-27-32-17-11-7-12-18-32)48-43(53)39(45-26-33-21-23-35(55-5)24-22-33)40(50)36(25-31-15-9-6-10-16-31)47-42(52)38(30(3)4)49-44(54)56-28-34-19-13-8-14-20-34/h6-24,29-30,36-40,45,50H,25-28H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/p+1/fC44H56N5O7/h45-49H/q+1
InChI_3D	1S/C44H55N5O7/c1-29(2)37(41(51)46-27-32-17-11-7-12-18-32)48-43(53)39(45-26-33-21-23-35(55-5)24-22-33)40(50)36(25-31-15-9-6-10-16-31)47-42(52)38(30(3)4)49-44(54)56-28-34-19-13-8-14-20-34/h6-24,29-30,36-40,45,50H,25-28H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/p+1/t36-,37-,38-,39+,40+/m0/s1
AuxInfo	1/1/N:29,30,31,32,33,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,34,36,35,37,41,42,20,21,22,23,24,43,38,40,39,44,25,27,26,28,49,45,47,46,48,54,50,52,51,53,55,56/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29s30s38;s31s32s40;s34;s39s43;s25s35;s26s38;s27s43;s28s40;s36s39;d25;d26;d27;d28;s44;s24s33;s28s37;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s54;s49;/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;.866,13.2708,0;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;0,12.7708,0;-3.366,7.3764,0;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;1.3001,10.0073,0;-1.3002,10.0073,0;1.3012,11.5118,0;-1.3013,11.5118,0;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;1.116,12.8378,0;.616,13.7038,0;1.299,13.5208,0;-.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	CHEMBL104783_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104783_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104783_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104783_p7.sdf