CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08889_p0 (8514)

Formula C₄₀H₅₇N₅O₇

MW 719.92

InChIKey BLMPQMFVWMYDKT-IBCRRBPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 112

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.22

logP 4.085

PSA 158.47

MR 202.682

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.96849

PM7_Total_Energy_ev -8681.43707

PM7_Electronic_Energy_ev -111621.76516

PM7_Dipole_Debye 4.75492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev 0.126

PM7_COSMO_Area_square_ang 639.94

PM7_COSMO_Volue_cubic_ang 938.37

PM7_Electron_Affinity_ev -0.126

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 9.588

PM7_Global_Hardness_ev 4.794

PM7_Global_Softness_ev 0.20859407592824364

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -1.1985

PM7_Electrophilicity_ev 2.272655819774718

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-3-methyl-1-[(2~{R})-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]-4-methyl-2-[[(2~{S})-2-[(2-morpholinoacetyl)amino]-4-phenyl-butanoyl]amino]pentanamide

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)C2(CO2)C)CC(C)C)Cc3ccccc3)CC(C)C)NC(=O)CN4CCOCC4

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCOCC1)CCc1ccccc1)C

InChI 1/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/f/h41-44H

InChI_3D 1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1

AuxInfo 1/1/N:25,26,27,28,24,1,2,3,4,5,6,7,8,9,10,29,32,18,19,20,21,33,34,30,31,22,39,40,11,12,37,35,38,36,14,13,16,17,15,23,43,42,45,44,41,47,46,49,50,48,51,52/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s18;s19;;s13s22;s23;;;;;s11;s12;s14;s29;;;s13s33;s15s30;s16s32;s17s34;s25s26s33;s27s28s34;s18s19s31;s15s35;s14s37;s17s36;s16s38;d13;d14;d15;d16;d17;s20s21;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s42;s43;s44;s45;/rC:1.0015,-8.0079,0;-2.3645,-11.1239,0;.134,-7.5104,0;1.869,-7.5104,0;-3.232,-10.6264,0;-1.497,-10.6264,0;.134,-6.5052,0;1.869,-6.5052,0;-3.232,-9.6212,0;-1.497,-9.6212,0;1.0015,-5.9975,0;-2.3645,-9.1135,0;-5.8645,-9.2296,0;.8675,-2.4975,0;-4.3645,-7.3635,0;-.9985,-3.9975,0;-2.4985,-5.8635,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-7.7153,-9.9039,0;-6.7306,-9.7296,0;-6.1314,-11.3738,0;-6.8645,-6.2296,0;-5.8645,-5.2296,0;-3.4985,-2.8635,0;-2.4985,-1.8635,0;1.0015,-4.9975,0;-2.3645,-7.3635,0;.8675,-1.4975,0;1.0015,-3.9975,0;-5.8645,-7.2296,0;-2.4985,-3.8635,0;-5.8645,-8.2296,0;-3.3645,-7.3635,0;.0015,-3.9975,0;-2.4985,-4.8635,0;-5.8645,-6.2296,0;-2.4985,-2.8635,0;.8675,-.4975,0;-4.8645,-8.2296,0;.0015,-2.9975,0;-3.3645,-6.3635,0;-1.4985,-4.8635,0;-4.9985,-9.7296,0;1.7335,-2.9975,0;-4.8645,-6.4975,0;-1.4985,-3.1315,0;-1.6325,-6.3635,0;.8675,1.5129,0;-7.3743,-8.9618,0;1.0015,-8.5079,0;-2.3645,-11.6239,0;-.2987,-7.761,0;2.3016,-7.761,0;-3.6647,-10.8771,0;-1.0644,-10.8771,0;-.2998,-6.2565,0;2.3027,-6.2565,0;-3.6658,-9.3725,0;-1.0633,-9.3725,0;-.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;-7.7147,-10.4039,0;-8.2078,-9.8178,0;-5.6617,-11.2026,0;-6.6012,-11.545,0;-5.9603,-11.8436,0;-6.8645,-6.7296,0;-6.8645,-5.7296,0;-7.3645,-6.2296,0;-6.3645,-5.2296,0;-5.3645,-5.2296,0;-5.8645,-4.7296,0;-3.4985,-2.3635,0;-3.4985,-3.3635,0;-3.9985,-2.8635,0;-2.9985,-1.8635,0;-1.9985,-1.8635,0;-2.4985,-1.3635,0;.5015,-4.9975,0;1.5015,-4.9975,0;-1.8645,-7.3635,0;-2.3645,-6.8635,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.5015,-3.9975,0;1.0015,-3.4975,0;-6.3645,-7.2296,0;-5.3645,-7.2296,0;-2.9985,-3.8635,0;-1.9985,-3.8635,0;-6.3645,-8.2296,0;-3.3645,-7.8635,0;.0015,-4.4975,0;-2.9985,-4.8635,0;-5.3645,-6.2296,0;-1.9985,-2.8635,0;-4.6145,-8.6626,0;-.4315,-2.7475,0;-3.7976,-6.1135,0;-1.2485,-5.2965,0;

Duplicates DB08889_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08889_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08889_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08889_p0.sdf

Formula	C₄₀H₅₇N₅O₇
MW	719.92
InChIKey	BLMPQMFVWMYDKT-IBCRRBPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	112
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.22
logP	4.085
PSA	158.47
MR	202.682
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.96849
PM7_Total_Energy_ev	-8681.43707
PM7_Electronic_Energy_ev	-111621.76516
PM7_Dipole_Debye	4.75492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	0.126
PM7_COSMO_Area_square_ang	639.94
PM7_COSMO_Volue_cubic_ang	938.37
PM7_Electron_Affinity_ev	-0.126
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	9.588
PM7_Global_Hardness_ev	4.794
PM7_Global_Softness_ev	0.20859407592824364
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-1.1985
PM7_Electrophilicity_ev	2.272655819774718
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-3-methyl-1-[(2~{R})-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]-4-methyl-2-[[(2~{S})-2-[(2-morpholinoacetyl)amino]-4-phenyl-butanoyl]amino]pentanamide
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)C2(CO2)C)CC(C)C)Cc3ccccc3)CC(C)C)NC(=O)CN4CCOCC4
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCOCC1)CCc1ccccc1)C
InChI	1/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/f/h41-44H
InChI_3D	1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1
AuxInfo	1/1/N:25,26,27,28,24,1,2,3,4,5,6,7,8,9,10,29,32,18,19,20,21,33,34,30,31,22,39,40,11,12,37,35,38,36,14,13,16,17,15,23,43,42,45,44,41,47,46,49,50,48,51,52/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s18;s19;;s13s22;s23;;;;;s11;s12;s14;s29;;;s13s33;s15s30;s16s32;s17s34;s25s26s33;s27s28s34;s18s19s31;s15s35;s14s37;s17s36;s16s38;d13;d14;d15;d16;d17;s20s21;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s42;s43;s44;s45;/rC:1.0015,-8.0079,0;-2.3645,-11.1239,0;.134,-7.5104,0;1.869,-7.5104,0;-3.232,-10.6264,0;-1.497,-10.6264,0;.134,-6.5052,0;1.869,-6.5052,0;-3.232,-9.6212,0;-1.497,-9.6212,0;1.0015,-5.9975,0;-2.3645,-9.1135,0;-5.8645,-9.2296,0;.8675,-2.4975,0;-4.3645,-7.3635,0;-.9985,-3.9975,0;-2.4985,-5.8635,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-7.7153,-9.9039,0;-6.7306,-9.7296,0;-6.1314,-11.3738,0;-6.8645,-6.2296,0;-5.8645,-5.2296,0;-3.4985,-2.8635,0;-2.4985,-1.8635,0;1.0015,-4.9975,0;-2.3645,-7.3635,0;.8675,-1.4975,0;1.0015,-3.9975,0;-5.8645,-7.2296,0;-2.4985,-3.8635,0;-5.8645,-8.2296,0;-3.3645,-7.3635,0;.0015,-3.9975,0;-2.4985,-4.8635,0;-5.8645,-6.2296,0;-2.4985,-2.8635,0;.8675,-.4975,0;-4.8645,-8.2296,0;.0015,-2.9975,0;-3.3645,-6.3635,0;-1.4985,-4.8635,0;-4.9985,-9.7296,0;1.7335,-2.9975,0;-4.8645,-6.4975,0;-1.4985,-3.1315,0;-1.6325,-6.3635,0;.8675,1.5129,0;-7.3743,-8.9618,0;1.0015,-8.5079,0;-2.3645,-11.6239,0;-.2987,-7.761,0;2.3016,-7.761,0;-3.6647,-10.8771,0;-1.0644,-10.8771,0;-.2998,-6.2565,0;2.3027,-6.2565,0;-3.6658,-9.3725,0;-1.0633,-9.3725,0;-.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;-7.7147,-10.4039,0;-8.2078,-9.8178,0;-5.6617,-11.2026,0;-6.6012,-11.545,0;-5.9603,-11.8436,0;-6.8645,-6.7296,0;-6.8645,-5.7296,0;-7.3645,-6.2296,0;-6.3645,-5.2296,0;-5.3645,-5.2296,0;-5.8645,-4.7296,0;-3.4985,-2.3635,0;-3.4985,-3.3635,0;-3.9985,-2.8635,0;-2.9985,-1.8635,0;-1.9985,-1.8635,0;-2.4985,-1.3635,0;.5015,-4.9975,0;1.5015,-4.9975,0;-1.8645,-7.3635,0;-2.3645,-6.8635,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.5015,-3.9975,0;1.0015,-3.4975,0;-6.3645,-7.2296,0;-5.3645,-7.2296,0;-2.9985,-3.8635,0;-1.9985,-3.8635,0;-6.3645,-8.2296,0;-3.3645,-7.8635,0;.0015,-4.4975,0;-2.9985,-4.8635,0;-5.3645,-6.2296,0;-1.9985,-2.8635,0;-4.6145,-8.6626,0;-.4315,-2.7475,0;-3.7976,-6.1135,0;-1.2485,-5.2965,0;
Duplicates	DB08889_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08889_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08889_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08889_p0.sdf