CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112412_p7 (13609)

Formula C₄₂H₅₈N₅O₈

MW 760.95

InChIKey ODNJQWHSAUCZAN-RXTKZUCVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 113

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 116

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 3.94

logP 5.552

PSA 168.76

MR 213.804

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.03622

PM7_Total_Energy_ev -9229.97922

PM7_Electronic_Energy_ev -119573.10644

PM7_Dipole_Debye 30.21811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.94

PM7_LUMO_Energy_ev -4.113

PM7_COSMO_Area_square_ang 695.85

PM7_COSMO_Volue_cubic_ang 976.16

PM7_Electron_Affinity_ev 4.113

PM7_Ionization_Energy_ev 10.94

PM7_Energy_Gap_ev 6.827

PM7_Global_Hardness_ev 3.4135

PM7_Global_Softness_ev 0.29295444558371175

PM7_Chemical_Potential_ev -7.5265

PM7_Electronigativity_ev 7.5265

PM7_Back_Donation_Energy_ev -0.853375

PM7_Electrophilicity_ev 8.29767134173136

OPENEYE_Name 2-morpholin-4-ium-4-ylethyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S},3~{S})-1-benzyl-3-[[(2~{R})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCC[NH+]3CCOCC3)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccc1)O)Cc1ccccc1)C(C)C)OCC[NH+]1CCOCC1

InChI 1/C42H57N5O8/c1-29(2)36(45-41(51)54-25-22-47-20-23-53-24-21-47)39(49)43-34(26-31-14-8-5-9-15-31)38(48)35(27-32-16-10-6-11-17-32)44-40(50)37(30(3)4)46-42(52)55-28-33-18-12-7-13-19-33/h5-19,29-30,34-38,48H,20-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)/p+1/fC42H58N5O8/h43-47H/q+1

InChI_3D 1S/C42H57N5O8/c1-29(2)36(45-41(51)54-25-22-47-20-23-53-24-21-47)39(49)43-34(26-31-14-8-5-9-15-31)38(48)35(27-32-16-10-6-11-17-32)44-40(50)37(30(3)4)46-42(52)55-28-33-18-12-7-13-19-33/h5-19,29-30,34-38,48H,20-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)/p+1/t34-,35-,36-,37+,38+/m0/s1

AuxInfo 1/1/N:29,30,27,28,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,23,24,34,25,26,35,32,31,33,39,38,17,16,18,41,40,37,36,42,20,19,22,21,45,44,47,46,43,53,49,48,51,50,52,55,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;s23;s24;;;;;s16;s17;s18;;s34;s19;s20;s27s28s36;s29s30s37;s31;s32;s40s41;s23s24s34;s19s40;s20s41;s21s36;s22s37;d19;d20;d21;d22;s25s26;s42;s21s33;s22s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s44;s45;s46;s47;s53;s43;/rC:2.4829,-13.4642,0;8.6766,-7.4639,0;-4.151,-11.6926,0;1.8386,-12.6994,0;3.4684,-13.2943,0;8.5067,-6.4784,0;7.9117,-8.1082,0;-3.8108,-10.7522,0;-3.5111,-12.4612,0;2.1833,-11.7551,0;3.8131,-12.3501,0;7.5625,-6.1337,0;6.9675,-7.7635,0;-2.8207,-10.5787,0;-2.521,-12.2876,0;3.1723,-11.5757,0;6.7881,-6.7745,0;-2.1708,-11.3454,0;2.4094,-9.2916,0;3.6892,-5.7858,0;.1421,-10.0607,0;2.4507,-3.7369,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8736,-7.6663,0;-.4087,-8.2628,0;1.4675,-6.0393,0;.8711,-4.757,0;3.7725,-9.9318,0;5.1442,-6.1744,0;-1.1858,-11.1727,0;1.5095,-1.2642,0;2.1516,-2.0308,0;1.47,-8.9486,0;2.7498,-5.4429,0;.5306,-8.6057,0;1.8105,-5.1,0;4.1154,-8.9924,0;4.8012,-7.1137,0;4.4583,-8.0531,0;.8675,-.4975,0;3.176,-8.6495,0;3.8619,-6.7708,0;1.1271,-9.888,0;3.0928,-4.5035,0;2.5821,-10.2765,0;4.4559,-5.1438,0;-.5,-9.294,0;1.4657,-3.9096,0;.8675,1.5129,0;5.3977,-8.396,0;-.2008,-11.0001,0;2.7936,-2.7975,0;2.3114,-13.9339,0;9.1462,-7.6354,0;-4.6435,-11.779,0;1.3463,-12.7864,0;3.7889,-13.6781,0;8.8905,-6.1579,0;7.9988,-8.6006,0;-4.1323,-10.3694,0;-3.6833,-12.9306,0;1.8612,-11.3727,0;4.3059,-12.2652,0;7.4776,-5.641,0;6.5851,-8.0856,0;-2.6506,-10.1085,0;-2.2012,-12.6719,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.4039,-7.4949,0;1.3432,-7.8378,0;1.045,-7.1967,0;-.2373,-7.7931,0;-.5802,-8.7325,0;-.8784,-8.0913,0;.9979,-5.8679,0;1.9372,-6.2108,0;1.2961,-6.509,0;.6996,-5.2267,0;1.0426,-4.2873,0;.4014,-4.5856,0;3.3028,-9.7603,0;4.2421,-10.1033,0;4.6745,-6.0029,0;5.3156,-5.7047,0;-1.2722,-10.6803,0;-1.0995,-11.6652,0;1.8929,-.9431,0;1.1262,-1.5852,0;1.7683,-2.3519,0;2.5349,-1.7098,0;1.6415,-8.479,0;2.5784,-5.9126,0;.3592,-9.0754,0;1.9819,-4.6303,0;4.5851,-9.1639,0;5.2709,-7.2852,0;3.9886,-7.8816,0;3.0897,-8.157,0;3.4786,-7.0918,0;1.4481,-10.2713,0;3.5852,-4.4172,0;5.484,-8.8885,0;.5465,-.8808,0;

Duplicates CHEMBL112412_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112412_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112412_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112412_p7.sdf

Formula	C₄₂H₅₈N₅O₈
MW	760.95
InChIKey	ODNJQWHSAUCZAN-RXTKZUCVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	113
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	116
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	3.94
logP	5.552
PSA	168.76
MR	213.804
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.03622
PM7_Total_Energy_ev	-9229.97922
PM7_Electronic_Energy_ev	-119573.10644
PM7_Dipole_Debye	30.21811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.94
PM7_LUMO_Energy_ev	-4.113
PM7_COSMO_Area_square_ang	695.85
PM7_COSMO_Volue_cubic_ang	976.16
PM7_Electron_Affinity_ev	4.113
PM7_Ionization_Energy_ev	10.94
PM7_Energy_Gap_ev	6.827
PM7_Global_Hardness_ev	3.4135
PM7_Global_Softness_ev	0.29295444558371175
PM7_Chemical_Potential_ev	-7.5265
PM7_Electronigativity_ev	7.5265
PM7_Back_Donation_Energy_ev	-0.853375
PM7_Electrophilicity_ev	8.29767134173136
OPENEYE_Name	2-morpholin-4-ium-4-ylethyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S},3~{S})-1-benzyl-3-[[(2~{R})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCC[NH+]3CCOCC3)O)NC(=O)C(C(C)C)NC(=O)OCc4ccccc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)OCc1ccccc1)O)Cc1ccccc1)C(C)C)OCC[NH+]1CCOCC1
InChI	1/C42H57N5O8/c1-29(2)36(45-41(51)54-25-22-47-20-23-53-24-21-47)39(49)43-34(26-31-14-8-5-9-15-31)38(48)35(27-32-16-10-6-11-17-32)44-40(50)37(30(3)4)46-42(52)55-28-33-18-12-7-13-19-33/h5-19,29-30,34-38,48H,20-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)/p+1/fC42H58N5O8/h43-47H/q+1
InChI_3D	1S/C42H57N5O8/c1-29(2)36(45-41(51)54-25-22-47-20-23-53-24-21-47)39(49)43-34(26-31-14-8-5-9-15-31)38(48)35(27-32-16-10-6-11-17-32)44-40(50)37(30(3)4)46-42(52)55-28-33-18-12-7-13-19-33/h5-19,29-30,34-38,48H,20-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)/p+1/t34-,35-,36-,37+,38+/m0/s1
AuxInfo	1/1/N:29,30,27,28,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,23,24,34,25,26,35,32,31,33,39,38,17,16,18,41,40,37,36,42,20,19,22,21,45,44,47,46,43,53,49,48,51,50,52,55,54/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;s23;s24;;;;;s16;s17;s18;;s34;s19;s20;s27s28s36;s29s30s37;s31;s32;s40s41;s23s24s34;s19s40;s20s41;s21s36;s22s37;d19;d20;d21;d22;s25s26;s42;s21s33;s22s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s44;s45;s46;s47;s53;s43;/rC:2.4829,-13.4642,0;8.6766,-7.4639,0;-4.151,-11.6926,0;1.8386,-12.6994,0;3.4684,-13.2943,0;8.5067,-6.4784,0;7.9117,-8.1082,0;-3.8108,-10.7522,0;-3.5111,-12.4612,0;2.1833,-11.7551,0;3.8131,-12.3501,0;7.5625,-6.1337,0;6.9675,-7.7635,0;-2.8207,-10.5787,0;-2.521,-12.2876,0;3.1723,-11.5757,0;6.7881,-6.7745,0;-2.1708,-11.3454,0;2.4094,-9.2916,0;3.6892,-5.7858,0;.1421,-10.0607,0;2.4507,-3.7369,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8736,-7.6663,0;-.4087,-8.2628,0;1.4675,-6.0393,0;.8711,-4.757,0;3.7725,-9.9318,0;5.1442,-6.1744,0;-1.1858,-11.1727,0;1.5095,-1.2642,0;2.1516,-2.0308,0;1.47,-8.9486,0;2.7498,-5.4429,0;.5306,-8.6057,0;1.8105,-5.1,0;4.1154,-8.9924,0;4.8012,-7.1137,0;4.4583,-8.0531,0;.8675,-.4975,0;3.176,-8.6495,0;3.8619,-6.7708,0;1.1271,-9.888,0;3.0928,-4.5035,0;2.5821,-10.2765,0;4.4559,-5.1438,0;-.5,-9.294,0;1.4657,-3.9096,0;.8675,1.5129,0;5.3977,-8.396,0;-.2008,-11.0001,0;2.7936,-2.7975,0;2.3114,-13.9339,0;9.1462,-7.6354,0;-4.6435,-11.779,0;1.3463,-12.7864,0;3.7889,-13.6781,0;8.8905,-6.1579,0;7.9988,-8.6006,0;-4.1323,-10.3694,0;-3.6833,-12.9306,0;1.8612,-11.3727,0;4.3059,-12.2652,0;7.4776,-5.641,0;6.5851,-8.0856,0;-2.6506,-10.1085,0;-2.2012,-12.6719,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.4039,-7.4949,0;1.3432,-7.8378,0;1.045,-7.1967,0;-.2373,-7.7931,0;-.5802,-8.7325,0;-.8784,-8.0913,0;.9979,-5.8679,0;1.9372,-6.2108,0;1.2961,-6.509,0;.6996,-5.2267,0;1.0426,-4.2873,0;.4014,-4.5856,0;3.3028,-9.7603,0;4.2421,-10.1033,0;4.6745,-6.0029,0;5.3156,-5.7047,0;-1.2722,-10.6803,0;-1.0995,-11.6652,0;1.8929,-.9431,0;1.1262,-1.5852,0;1.7683,-2.3519,0;2.5349,-1.7098,0;1.6415,-8.479,0;2.5784,-5.9126,0;.3592,-9.0754,0;1.9819,-4.6303,0;4.5851,-9.1639,0;5.2709,-7.2852,0;3.9886,-7.8816,0;3.0897,-8.157,0;3.4786,-7.0918,0;1.4481,-10.2713,0;3.5852,-4.4172,0;5.484,-8.8885,0;.5465,-.8808,0;
Duplicates	CHEMBL112412_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112412_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112412_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112412_p7.sdf