CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110553 (11411)

Formula C₄₀H₆₁N₉O₇

MW 779.98

InChIKey MTFKYPBHBWGHHE-HDCRQDSUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 120

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 16

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 2.25

logP 4.3535

PSA 230

MR 215.679

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.74367

PM7_Total_Energy_ev -9482.94679

PM7_Electronic_Energy_ev -124173.00141

PM7_Dipole_Debye 3.89692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 709.38

PM7_COSMO_Volue_cubic_ang 1013.8

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.875

PM7_Global_Hardness_ev 4.4375

PM7_Global_Softness_ev 0.22535211267605634

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.109375

PM7_Electrophilicity_ev 2.5728520845070424

OPENEYE_Name ~{N}-[(1~{S})-2-[[3-[[(1~{S},2~{S})-4-[[(1~{S},2~{S})-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-oxo-butyl]amino]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]morpholine-4-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NCCC(=O)NC(CC2CCCCC2)C(CC(=O)NC(C(=O)NCc3cnc(nc3N)C)C(C)CC)O)NC(=O)N4CCOCC4

Canonical_SMILES CC[C@@H]([C@@H](C(=O)NCc1cnc(nc1N)C)NC(=O)C[C@@H]([C@@H](NC(=O)CCNC(=O)[C@@H](NC(=O)N1CCOCC1)Cc1ccccc1)CC1CCCCC1)O)C

InChI 1/C40H61N9O7/c1-4-26(2)36(39(54)44-25-30-24-43-27(3)45-37(30)41)48-35(52)23-33(50)31(21-28-11-7-5-8-12-28)46-34(51)15-16-42-38(53)32(22-29-13-9-6-10-14-29)47-40(55)49-17-19-56-20-18-49/h6,9-10,13-14,24,26,28,31-33,36,50H,4-5,7-8,11-12,15-23,25H2,1-3H3,(H,42,53)(H,44,54)(H,46,51)(H,47,55)(H,48,52)(H2,41,43,45)/f/h42,44,46-48H,41H2

InChI_3D 1S/C40H61N9O7/c1-4-26(2)36(39(54)44-25-30-24-43-27(3)45-37(30)41)48-35(52)23-33(50)31(21-28-11-7-5-8-12-28)46-34(51)15-16-42-38(53)32(22-29-13-9-6-10-14-29)47-40(55)49-17-19-56-20-18-49/h6,9-10,13-14,24,26,28,31-33,36,50H,4-5,7-8,11-12,15-23,25H2,1-3H3,(H,42,53)(H,44,54)(H,46,51)(H,47,55)(H,48,52)(H2,41,43,45)/t26-,31-,32-,33-,36-/m0/s1

AuxInfo 1/1/N:27,28,26,34,16,1,17,18,2,3,19,20,4,5,32,35,21,22,23,24,33,29,31,6,30,38,10,25,7,8,39,37,40,12,11,36,9,14,13,15,44,46,41,45,42,48,49,47,43,56,51,50,53,52,54,55/E:(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;;;s21;s22;s19s20;s10;;;s7;s8;s11;s12;s25;s27;s32;s13;s14s29;s28s34s36;s33;s31s39;s6d10;d9s10;s15s21s22;s9;s13s30;s14s35;s11s36;s12s39;s15s37;d11;d12;d13;d14;d15;s23s24;s40;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s44;s44;s45;s46;s47;s48;s49;s56;/rC:-11.3934,-3.0067,0;-11.8947,-3.872,0;-10.3933,-3.0025,0;-11.3909,-4.7419,0;-9.8895,-3.8723,0;0,1.0051,0;-10.3858,-4.7464,0;;.8674,-.4976,0;1.7348,1.0051,0;-3.4603,-2.7368,0;-5.0553,-4.9711,0;-2.5974,-.5036,0;-8.518,-5.9759,0;-9.381,-8.2091,0;-2.2952,-9.328,0;-3.0628,-8.687,0;-1.3543,-8.9893,0;-2.8877,-7.6972,0;-1.1792,-7.9994,0;-9.3811,-9.9398,0;-7.8797,-9.0702,0;-8.8773,-10.8096,0;-7.3759,-9.94,0;-1.945,-7.3484,0;2.6023,1.5026,0;-6.0587,-2.5084,0;-4.8292,-.6407,0;-9.8846,-5.6117,0;-.8653,-.5012,0;-2.9591,-3.6022,0;-5.9206,-5.4723,0;-2.8221,-5.834,0;-5.1934,-2.0072,0;-6.786,-5.9735,0;-3.4627,-1.0048,0;-9.3834,-6.4771,0;-4.328,-1.506,0;-3.3233,-4.9687,0;-2.4579,-4.4675,0;.8674,1.5126,0;1.7348,0,0;-8.8798,-9.0745,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-7.6513,-6.4747,0;-2.9615,-1.8701,0;-4.1886,-5.4699,0;-8.8822,-7.3424,0;-4.4603,-2.7382,0;-5.0567,-3.9711,0;-2.5988,.4964,0;-8.5194,-4.9759,0;-10.381,-8.2105,0;-7.8722,-10.8141,0;-1.5926,-3.9663,0;-11.644,-2.5741,0;-12.3947,-3.872,0;-10.1446,-2.5687,0;-11.6416,-5.1745,0;-9.3895,-3.8701,0;-.4337,1.2538,0;-2.0459,-9.7614,0;-2.6781,-9.6496,0;-3.3122,-9.1203,0;-3.5327,-8.5162,0;-.8543,-8.99,0;-1.2687,-9.4819,0;-3.3877,-7.6979,0;-2.9761,-7.2051,0;-.9272,-7.5676,0;-.7098,-8.1717,0;-9.7639,-9.6181,0;-9.764,-10.2613,0;-7.4103,-8.8981,0;-7.9682,-8.5781,0;-9.3472,-10.9803,0;-8.7917,-11.3022,0;-6.9912,-10.2594,0;-6.994,-9.6173,0;-1.5611,-7.028,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-5.8081,-2.941,0;-6.3093,-2.0757,0;-6.4914,-2.759,0;-5.2619,-.8913,0;-4.3966,-.3901,0;-5.0798,-.208,0;-10.3172,-5.8623,0;-9.4519,-5.3611,0;-.6147,-.9339,0;-1.1159,-.0685,0;-3.3918,-3.8528,0;-2.5265,-3.3516,0;-6.1712,-5.0396,0;-5.67,-5.905,0;-2.3894,-5.5834,0;-3.2547,-6.0846,0;-5.444,-1.5745,0;-4.9428,-2.4398,0;-7.0366,-5.5408,0;-6.5354,-6.4062,0;-3.7133,-.5721,0;-9.816,-6.7277,0;-4.0775,-1.9387,0;-3.5739,-4.536,0;-2.2073,-4.9002,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.73,-1.5024,0;-7.6506,-6.9747,0;-2.4615,-1.8694,0;-4.1879,-5.9699,0;-8.3822,-7.3417,0;-1.1592,-4.2157,0;

Duplicates CHEMBL110553

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110553.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110553.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110553.sdf

Formula	C₄₀H₆₁N₉O₇
MW	779.98
InChIKey	MTFKYPBHBWGHHE-HDCRQDSUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	120
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	16
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	2.25
logP	4.3535
PSA	230
MR	215.679
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.74367
PM7_Total_Energy_ev	-9482.94679
PM7_Electronic_Energy_ev	-124173.00141
PM7_Dipole_Debye	3.89692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	709.38
PM7_COSMO_Volue_cubic_ang	1013.8
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.875
PM7_Global_Hardness_ev	4.4375
PM7_Global_Softness_ev	0.22535211267605634
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.109375
PM7_Electrophilicity_ev	2.5728520845070424
OPENEYE_Name	~{N}-[(1~{S})-2-[[3-[[(1~{S},2~{S})-4-[[(1~{S},2~{S})-1-[(4-amino-2-methyl-pyrimidin-5-yl)methylcarbamoyl]-2-methyl-butyl]amino]-1-(cyclohexylmethyl)-2-hydroxy-4-oxo-butyl]amino]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]morpholine-4-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NCCC(=O)NC(CC2CCCCC2)C(CC(=O)NC(C(=O)NCc3cnc(nc3N)C)C(C)CC)O)NC(=O)N4CCOCC4
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)NCc1cnc(nc1N)C)NC(=O)C[C@@H]([C@@H](NC(=O)CCNC(=O)[C@@H](NC(=O)N1CCOCC1)Cc1ccccc1)CC1CCCCC1)O)C
InChI	1/C40H61N9O7/c1-4-26(2)36(39(54)44-25-30-24-43-27(3)45-37(30)41)48-35(52)23-33(50)31(21-28-11-7-5-8-12-28)46-34(51)15-16-42-38(53)32(22-29-13-9-6-10-14-29)47-40(55)49-17-19-56-20-18-49/h6,9-10,13-14,24,26,28,31-33,36,50H,4-5,7-8,11-12,15-23,25H2,1-3H3,(H,42,53)(H,44,54)(H,46,51)(H,47,55)(H,48,52)(H2,41,43,45)/f/h42,44,46-48H,41H2
InChI_3D	1S/C40H61N9O7/c1-4-26(2)36(39(54)44-25-30-24-43-27(3)45-37(30)41)48-35(52)23-33(50)31(21-28-11-7-5-8-12-28)46-34(51)15-16-42-38(53)32(22-29-13-9-6-10-14-29)47-40(55)49-17-19-56-20-18-49/h6,9-10,13-14,24,26,28,31-33,36,50H,4-5,7-8,11-12,15-23,25H2,1-3H3,(H,42,53)(H,44,54)(H,46,51)(H,47,55)(H,48,52)(H2,41,43,45)/t26-,31-,32-,33-,36-/m0/s1
AuxInfo	1/1/N:27,28,26,34,16,1,17,18,2,3,19,20,4,5,32,35,21,22,23,24,33,29,31,6,30,38,10,25,7,8,39,37,40,12,11,36,9,14,13,15,44,46,41,45,42,48,49,47,43,56,51,50,53,52,54,55/E:(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;;;s21;s22;s19s20;s10;;;s7;s8;s11;s12;s25;s27;s32;s13;s14s29;s28s34s36;s33;s31s39;s6d10;d9s10;s15s21s22;s9;s13s30;s14s35;s11s36;s12s39;s15s37;d11;d12;d13;d14;d15;s23s24;s40;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s44;s44;s45;s46;s47;s48;s49;s56;/rC:-11.3934,-3.0067,0;-11.8947,-3.872,0;-10.3933,-3.0025,0;-11.3909,-4.7419,0;-9.8895,-3.8723,0;0,1.0051,0;-10.3858,-4.7464,0;;.8674,-.4976,0;1.7348,1.0051,0;-3.4603,-2.7368,0;-5.0553,-4.9711,0;-2.5974,-.5036,0;-8.518,-5.9759,0;-9.381,-8.2091,0;-2.2952,-9.328,0;-3.0628,-8.687,0;-1.3543,-8.9893,0;-2.8877,-7.6972,0;-1.1792,-7.9994,0;-9.3811,-9.9398,0;-7.8797,-9.0702,0;-8.8773,-10.8096,0;-7.3759,-9.94,0;-1.945,-7.3484,0;2.6023,1.5026,0;-6.0587,-2.5084,0;-4.8292,-.6407,0;-9.8846,-5.6117,0;-.8653,-.5012,0;-2.9591,-3.6022,0;-5.9206,-5.4723,0;-2.8221,-5.834,0;-5.1934,-2.0072,0;-6.786,-5.9735,0;-3.4627,-1.0048,0;-9.3834,-6.4771,0;-4.328,-1.506,0;-3.3233,-4.9687,0;-2.4579,-4.4675,0;.8674,1.5126,0;1.7348,0,0;-8.8798,-9.0745,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-7.6513,-6.4747,0;-2.9615,-1.8701,0;-4.1886,-5.4699,0;-8.8822,-7.3424,0;-4.4603,-2.7382,0;-5.0567,-3.9711,0;-2.5988,.4964,0;-8.5194,-4.9759,0;-10.381,-8.2105,0;-7.8722,-10.8141,0;-1.5926,-3.9663,0;-11.644,-2.5741,0;-12.3947,-3.872,0;-10.1446,-2.5687,0;-11.6416,-5.1745,0;-9.3895,-3.8701,0;-.4337,1.2538,0;-2.0459,-9.7614,0;-2.6781,-9.6496,0;-3.3122,-9.1203,0;-3.5327,-8.5162,0;-.8543,-8.99,0;-1.2687,-9.4819,0;-3.3877,-7.6979,0;-2.9761,-7.2051,0;-.9272,-7.5676,0;-.7098,-8.1717,0;-9.7639,-9.6181,0;-9.764,-10.2613,0;-7.4103,-8.8981,0;-7.9682,-8.5781,0;-9.3472,-10.9803,0;-8.7917,-11.3022,0;-6.9912,-10.2594,0;-6.994,-9.6173,0;-1.5611,-7.028,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-5.8081,-2.941,0;-6.3093,-2.0757,0;-6.4914,-2.759,0;-5.2619,-.8913,0;-4.3966,-.3901,0;-5.0798,-.208,0;-10.3172,-5.8623,0;-9.4519,-5.3611,0;-.6147,-.9339,0;-1.1159,-.0685,0;-3.3918,-3.8528,0;-2.5265,-3.3516,0;-6.1712,-5.0396,0;-5.67,-5.905,0;-2.3894,-5.5834,0;-3.2547,-6.0846,0;-5.444,-1.5745,0;-4.9428,-2.4398,0;-7.0366,-5.5408,0;-6.5354,-6.4062,0;-3.7133,-.5721,0;-9.816,-6.7277,0;-4.0775,-1.9387,0;-3.5739,-4.536,0;-2.2073,-4.9002,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.73,-1.5024,0;-7.6506,-6.9747,0;-2.4615,-1.8694,0;-4.1879,-5.9699,0;-8.3822,-7.3417,0;-1.1592,-4.2157,0;
Duplicates	CHEMBL110553
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110553.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110553.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110553.sdf