CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104648_p7 (4832)

Formula C₄₀H₅₆N₅O₆

MW 702.91

InChIKey SHXKZMZCHBAQLN-RERNSBIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 107

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 109

Rotat_Bonds 24

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 5.98

logP 4.7771

PSA 162.47

MR 200.069

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.96161

PM7_Total_Energy_ev -8368.17769

PM7_Electronic_Energy_ev -104491.7545

PM7_Dipole_Debye 4.33121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.506

PM7_LUMO_Energy_ev -2.981

PM7_COSMO_Area_square_ang 680.17

PM7_COSMO_Volue_cubic_ang 922.03

PM7_Electron_Affinity_ev 2.981

PM7_Ionization_Energy_ev 11.506

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -7.2435

PM7_Electronigativity_ev 7.2435

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 6.1546383870967745

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

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NC(C)(C)C)C(C)C)[NH2+]Cc2ccccc2)O)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3

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

InChI 1/C40H55N5O6/c1-26(2)32(44-39(50)51-25-30-21-15-10-16-22-30)36(47)42-31(23-28-17-11-8-12-18-28)35(46)34(41-24-29-19-13-9-14-20-29)37(48)43-33(27(3)4)38(49)45-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,50)(H,45,49)/p+1/fC40H56N5O6/h41-45H/q+1

InChI_3D 1S/C40H55N5O6/c1-26(2)32(44-39(50)51-25-30-21-15-10-16-22-30)36(47)42-31(23-28-17-11-8-12-18-28)35(46)34(41-24-29-19-13-9-14-20-29)37(48)43-33(27(3)4)38(49)45-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,50)(H,45,49)/p+1/t31-,32-,33-,34+,35+/m0/s1

AuxInfo 1/1/N:23,24,25,26,27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,30,31,32,36,37,16,17,18,38,34,35,33,39,20,19,21,22,40,45,42,41,44,43,50,47,46,48,49,51/E:(1,2)(3,4)(5,6,7)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;;;;;;s16;s17;s18;s19;s20;s21;s23s24s34;s25s26s35;s30;s33s38;s27s28s29;s19s35;s20s38;s21s40;s22s34;s31s33;d19;d20;d21;d22;s39;s22s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s41;s42;s43;s44;s45;s50;s45;/rC:;0,11.7708,0;-6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;.8675,11.2733,0;-.8675,11.2733,0;-6.842,8.3816,0;-5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,10.2681,0;-.8675,10.2681,0;-5.9715,7.879,0;-5.104,9.3816,0;0,2.0104,0;0,9.7604,0;-5.0981,8.3764,0;1,6.0104,0;-1.5,4.8764,0;2.5,7.8764,0;-3.366,6.3764,0;-3.5,3.8764,0;-4.5,4.8764,0;3.5,5.8764,0;2.5,4.8764,0;3.366,10.3764,0;2.366,9.3764,0;4.366,9.3764,0;0,3.0104,0;0,8.0104,0;-4.2321,7.8764,0;0,6.0104,0;-2.5,4.8764,0;2.5,6.8764,0;-3.5,4.8764,0;2.5,5.8764,0;0,4.0104,0;0,5.0104,0;3.366,9.3764,0;1.5,6.8764,0;-1,4.0104,0;3.366,8.3764,0;-2.5,5.8764,0;0,7.0104,0;1.5,5.1444,0;-1,5.7425,0;1.634,8.3764,0;-4.2321,5.8764,0;1,5.0104,0;-3.366,7.3764,0;0,-.5,0;0,12.2708,0;-7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,11.5239,0;-1.3002,11.5239,0;-7.2754,8.1322,0;-5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,10.0194,0;-1.3013,10.0194,0;-5.973,7.379,0;-4.6717,9.6328,0;-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;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;3.866,10.3764,0;2.866,10.3764,0;3.366,10.8764,0;2.366,9.8764,0;2.366,8.8764,0;1.866,9.3764,0;4.366,8.8764,0;4.366,9.8764,0;4.866,9.3764,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-4.4821,7.4434,0;-3.9821,8.3094,0;-.5,6.0104,0;-2.5,4.3764,0;3,6.8764,0;-3.5,5.3764,0;2,5.8764,0;.5,4.0104,0;-.5,5.0104,0;1.25,7.3094,0;-1.25,3.5774,0;3.799,8.1264,0;-2.067,6.1264,0;.5,7.0104,0;1.25,4.5774,0;-.5,7.0104,0;

Duplicates CHEMBL104648_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104648_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104648_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104648_p7.sdf

Formula	C₄₀H₅₆N₅O₆
MW	702.91
InChIKey	SHXKZMZCHBAQLN-RERNSBIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	107
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	109
Rotat_Bonds	24
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	5.98
logP	4.7771
PSA	162.47
MR	200.069
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.96161
PM7_Total_Energy_ev	-8368.17769
PM7_Electronic_Energy_ev	-104491.7545
PM7_Dipole_Debye	4.33121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.506
PM7_LUMO_Energy_ev	-2.981
PM7_COSMO_Area_square_ang	680.17
PM7_COSMO_Volue_cubic_ang	922.03
PM7_Electron_Affinity_ev	2.981
PM7_Ionization_Energy_ev	11.506
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-7.2435
PM7_Electronigativity_ev	7.2435
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	6.1546383870967745
OPENEYE_Name	benzyl-[(1~{R},2~{R},3~{S})-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-1-[[(1~{S})-1-(~{tert}-butylcarbamoyl)-2-methyl-propyl]carbamoyl]-2-hydroxy-4-phenyl-butyl]ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NC(C)(C)C)C(C)C)[NH2+]Cc2ccccc2)O)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C40H55N5O6/c1-26(2)32(44-39(50)51-25-30-21-15-10-16-22-30)36(47)42-31(23-28-17-11-8-12-18-28)35(46)34(41-24-29-19-13-9-14-20-29)37(48)43-33(27(3)4)38(49)45-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,50)(H,45,49)/p+1/fC40H56N5O6/h41-45H/q+1
InChI_3D	1S/C40H55N5O6/c1-26(2)32(44-39(50)51-25-30-21-15-10-16-22-30)36(47)42-31(23-28-17-11-8-12-18-28)35(46)34(41-24-29-19-13-9-14-20-29)37(48)43-33(27(3)4)38(49)45-40(5,6)7/h8-22,26-27,31-35,41,46H,23-25H2,1-7H3,(H,42,47)(H,43,48)(H,44,50)(H,45,49)/p+1/t31-,32-,33-,34+,35+/m0/s1
AuxInfo	1/1/N:23,24,25,26,27,28,29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,30,31,32,36,37,16,17,18,38,34,35,33,39,20,19,21,22,40,45,42,41,44,43,50,47,46,48,49,51/E:(1,2)(3,4)(5,6,7)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;;;;;;s16;s17;s18;s19;s20;s21;s23s24s34;s25s26s35;s30;s33s38;s27s28s29;s19s35;s20s38;s21s40;s22s34;s31s33;d19;d20;d21;d22;s39;s22s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s41;s42;s43;s44;s45;s50;s45;/rC:;0,11.7708,0;-6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;.8675,11.2733,0;-.8675,11.2733,0;-6.842,8.3816,0;-5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,10.2681,0;-.8675,10.2681,0;-5.9715,7.879,0;-5.104,9.3816,0;0,2.0104,0;0,9.7604,0;-5.0981,8.3764,0;1,6.0104,0;-1.5,4.8764,0;2.5,7.8764,0;-3.366,6.3764,0;-3.5,3.8764,0;-4.5,4.8764,0;3.5,5.8764,0;2.5,4.8764,0;3.366,10.3764,0;2.366,9.3764,0;4.366,9.3764,0;0,3.0104,0;0,8.0104,0;-4.2321,7.8764,0;0,6.0104,0;-2.5,4.8764,0;2.5,6.8764,0;-3.5,4.8764,0;2.5,5.8764,0;0,4.0104,0;0,5.0104,0;3.366,9.3764,0;1.5,6.8764,0;-1,4.0104,0;3.366,8.3764,0;-2.5,5.8764,0;0,7.0104,0;1.5,5.1444,0;-1,5.7425,0;1.634,8.3764,0;-4.2321,5.8764,0;1,5.0104,0;-3.366,7.3764,0;0,-.5,0;0,12.2708,0;-7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,11.5239,0;-1.3002,11.5239,0;-7.2754,8.1322,0;-5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,10.0194,0;-1.3013,10.0194,0;-5.973,7.379,0;-4.6717,9.6328,0;-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;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;3.866,10.3764,0;2.866,10.3764,0;3.366,10.8764,0;2.366,9.8764,0;2.366,8.8764,0;1.866,9.3764,0;4.366,8.8764,0;4.366,9.8764,0;4.866,9.3764,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-4.4821,7.4434,0;-3.9821,8.3094,0;-.5,6.0104,0;-2.5,4.3764,0;3,6.8764,0;-3.5,5.3764,0;2,5.8764,0;.5,4.0104,0;-.5,5.0104,0;1.25,7.3094,0;-1.25,3.5774,0;3.799,8.1264,0;-2.067,6.1264,0;.5,7.0104,0;1.25,4.5774,0;-.5,7.0104,0;
Duplicates	CHEMBL104648_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104648_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104648_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104648_p7.sdf