CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111931_p0 (13038)

Formula C₄₁H₆₅N₉O₆

MW 780.02

InChIKey QFONWDPEYQXZGA-WFUWLFAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 56

Number_Rings 3

Number_Bonds 123

Rotat_Bonds 30

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 15

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 3.69

logP 5.7094

PSA 243.55

MR 217.022

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.0995

PM7_Total_Energy_ev -9365.27911

PM7_Electronic_Energy_ev -124500.78488

PM7_Dipole_Debye 5.54522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 723.57

PM7_COSMO_Volue_cubic_ang 998.56

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 8.892

PM7_Global_Hardness_ev 4.446

PM7_Global_Softness_ev 0.2249212775528565

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -1.1115

PM7_Electrophilicity_ev 2.8544134053081422

OPENEYE_Name (2~{S},3~{S})-2-[[(3~{S},4~{S})-4-[3-[[(2~{S})-2-(6-aminohexanoylamino)-3-phenyl-propanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxy-pentanoyl]amino]-~{N}-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-pentanamide

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)CCCCCN

Canonical_SMILES NCCCCCC(=O)N[C@H](C(=O)NCCC(=O)N[C@H]([C@H](CC(=O)N[C@H](C(=O)NCc1cnc(nc1N)C)[C@H](CC)C)O)CC1CCCCC1)Cc1ccccc1

InChI 1/C41H65N9O6/c1-4-27(2)38(41(56)46-26-31-25-45-28(3)47-39(31)43)50-37(54)24-34(51)32(22-29-14-8-5-9-15-29)48-36(53)19-21-44-40(55)33(23-30-16-10-6-11-17-30)49-35(52)18-12-7-13-20-42/h6,10-11,16-17,25,27,29,32-34,38,51H,4-5,7-9,12-15,18-24,26,42H2,1-3H3,(H,44,55)(H,46,56)(H,48,53)(H,49,52)(H,50,54)(H2,43,45,47)/f/h44,46,48-50H,43H2

InChI_3D 1S/C41H65N9O6/c1-4-27(2)38(41(56)46-26-31-25-45-28(3)47-39(31)43)50-37(54)24-34(51)32(22-29-14-8-5-9-15-29)48-36(53)19-21-44-40(55)33(23-30-16-10-6-11-17-30)49-35(52)18-12-7-13-20-42/h6,10-11,16-17,25,27,29,32-34,38,51H,4-5,7-9,12-15,18-24,26,42H2,1-3H3,(H,44,55)(H,46,56)(H,48,53)(H,49,52)(H,50,54)(H2,43,45,47)/t27-,32-,33-,34-,38-/m0/s1

AuxInfo 1/1/N:23,24,22,31,16,1,33,17,18,2,3,32,34,19,20,4,5,27,29,36,35,30,25,28,6,26,39,10,21,7,8,40,38,41,11,13,12,37,9,15,14,45,44,47,42,46,43,50,49,48,56,51,53,52,55,54/E:(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;s19s20;s10;;;s7;s8;s11;s12;s13;s21;s23;s27;s32;s33;s29;s34;s14;s15s25;s24s31s37;s30;s28s40;s6d10;d9s10;s9;s36;s14s26;s15s35;s12s37;s11s38;s13s40;d11;d12;d13;d14;d15;s41;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s44;s44;s45;s45;s46;s47;s48;s49;s50;s56;/rC:8.3865,-8.2774,0;8.3908,-9.2775,0;7.5212,-7.7761,0;7.5209,-9.7813,0;6.6514,-8.2799,0;0,1.0051,0;6.6468,-9.285,0;;.8674,-.4976,0;1.7348,1.0051,0;4.0522,-11.7886,0;-1.0934,-3.3675,0;1.9114,-6.8275,0;-1.7293,-2.0024,0;4.415,-9.4221,0;-2.6508,-9.2333,0;-1.666,-9.0592,0;-3.2983,-8.4712,0;-1.3254,-8.1135,0;-2.9577,-7.5255,0;-1.9695,-7.3418,0;2.6023,1.5026,0;-5.1906,-4.0072,0;-3.9611,-2.1395,0;5.7815,-9.7862,0;-.8653,-.5012,0;3.1869,-12.2898,0;-.5922,-4.2329,0;2.4126,-7.6928,0;-.4552,-6.4647,0;-4.3253,-3.506,0;2.3215,-12.791,0;1.4562,-13.2922,0;.5909,-13.7934,0;2.9138,-8.5582,0;-.2745,-14.2946,0;-2.5946,-2.5036,0;4.9162,-10.2874,0;-3.46,-3.0048,0;.4102,-5.9635,0;-.091,-5.0982,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.1398,-14.7958,0;-1.7307,-1.0024,0;3.415,-9.4235,0;-2.0934,-3.3689,0;4.0508,-10.7886,0;.9114,-6.8289,0;4.9189,-12.2874,0;-.5946,-2.5008,0;2.4102,-5.9608,0;-.8626,-2.5012,0;4.9138,-8.5554,0;.7743,-4.597,0;8.8192,-8.0268,0;8.8245,-9.5262,0;7.5212,-7.2761,0;7.5231,-10.2813,0;6.2187,-8.0292,0;-.4337,1.2538,0;-3.0827,-9.4852,0;-2.4786,-9.7027,0;-1.6653,-9.5592,0;-1.1734,-9.1448,0;-3.7324,-8.2231,0;-3.6177,-8.856,0;-.892,-8.3629,0;-1.0037,-7.7306,0;-2.9614,-7.0255,0;-3.4506,-7.4413,0;-2.143,-6.8729,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-5.4412,-3.5745,0;-4.94,-4.4398,0;-5.6233,-4.2578,0;-4.3938,-2.3901,0;-4.2117,-1.7068,0;-3.5285,-1.8889,0;6.0321,-10.2189,0;5.5309,-9.3536,0;-.6147,-.9339,0;-1.1159,-.0685,0;3.4375,-12.7225,0;2.9363,-11.8572,0;-.1596,-3.9823,0;-1.0249,-4.4835,0;2.8452,-7.4422,0;1.9799,-7.9434,0;-.7058,-6.0321,0;-.2046,-6.8974,0;-4.0747,-3.9387,0;-4.5759,-3.0733,0;2.5721,-13.2237,0;2.0709,-12.3584,0;1.7068,-13.7249,0;1.2056,-12.8596,0;.8415,-14.2261,0;.3403,-13.3608,0;3.3464,-8.3076,0;2.4811,-8.8088,0;-.5251,-13.862,0;-.0239,-14.7273,0;-2.8452,-2.0709,0;5.1668,-10.7201,0;-3.2094,-3.4375,0;.8428,-5.7129,0;-.5237,-5.3488,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.5732,-14.5464,0;-1.1391,-15.2958,0;-2.164,-.753,0;3.1656,-9.8568,0;-2.3428,-3.8023,0;3.6175,-10.5392,0;.662,-7.2622,0;.7736,-4.097,0;

Duplicates CHEMBL111931_p0;CHEMBL1203095_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111931_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111931_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111931_p0.sdf

Formula	C₄₁H₆₅N₉O₆
MW	780.02
InChIKey	QFONWDPEYQXZGA-WFUWLFAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	56
Number_Rings	3
Number_Bonds	123
Rotat_Bonds	30
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	15
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	3.69
logP	5.7094
PSA	243.55
MR	217.022
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.0995
PM7_Total_Energy_ev	-9365.27911
PM7_Electronic_Energy_ev	-124500.78488
PM7_Dipole_Debye	5.54522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	723.57
PM7_COSMO_Volue_cubic_ang	998.56
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	8.892
PM7_Global_Hardness_ev	4.446
PM7_Global_Softness_ev	0.2249212775528565
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-1.1115
PM7_Electrophilicity_ev	2.8544134053081422
OPENEYE_Name	(2~{S},3~{S})-2-[[(3~{S},4~{S})-4-[3-[[(2~{S})-2-(6-aminohexanoylamino)-3-phenyl-propanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxy-pentanoyl]amino]-~{N}-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-pentanamide
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)CCCCCN
Canonical_SMILES	NCCCCCC(=O)N[C@H](C(=O)NCCC(=O)N[C@H]([C@H](CC(=O)N[C@H](C(=O)NCc1cnc(nc1N)C)[C@H](CC)C)O)CC1CCCCC1)Cc1ccccc1
InChI	1/C41H65N9O6/c1-4-27(2)38(41(56)46-26-31-25-45-28(3)47-39(31)43)50-37(54)24-34(51)32(22-29-14-8-5-9-15-29)48-36(53)19-21-44-40(55)33(23-30-16-10-6-11-17-30)49-35(52)18-12-7-13-20-42/h6,10-11,16-17,25,27,29,32-34,38,51H,4-5,7-9,12-15,18-24,26,42H2,1-3H3,(H,44,55)(H,46,56)(H,48,53)(H,49,52)(H,50,54)(H2,43,45,47)/f/h44,46,48-50H,43H2
InChI_3D	1S/C41H65N9O6/c1-4-27(2)38(41(56)46-26-31-25-45-28(3)47-39(31)43)50-37(54)24-34(51)32(22-29-14-8-5-9-15-29)48-36(53)19-21-44-40(55)33(23-30-16-10-6-11-17-30)49-35(52)18-12-7-13-20-42/h6,10-11,16-17,25,27,29,32-34,38,51H,4-5,7-9,12-15,18-24,26,42H2,1-3H3,(H,44,55)(H,46,56)(H,48,53)(H,49,52)(H,50,54)(H2,43,45,47)/t27-,32-,33-,34-,38-/m0/s1
AuxInfo	1/1/N:23,24,22,31,16,1,33,17,18,2,3,32,34,19,20,4,5,27,29,36,35,30,25,28,6,26,39,10,21,7,8,40,38,41,11,13,12,37,9,15,14,45,44,47,42,46,43,50,49,48,56,51,53,52,55,54/E:(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;;;;;;;;s16;s16;s17;s18;s19s20;s10;;;s7;s8;s11;s12;s13;s21;s23;s27;s32;s33;s29;s34;s14;s15s25;s24s31s37;s30;s28s40;s6d10;d9s10;s9;s36;s14s26;s15s35;s12s37;s11s38;s13s40;d11;d12;d13;d14;d15;s41;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s44;s44;s45;s45;s46;s47;s48;s49;s50;s56;/rC:8.3865,-8.2774,0;8.3908,-9.2775,0;7.5212,-7.7761,0;7.5209,-9.7813,0;6.6514,-8.2799,0;0,1.0051,0;6.6468,-9.285,0;;.8674,-.4976,0;1.7348,1.0051,0;4.0522,-11.7886,0;-1.0934,-3.3675,0;1.9114,-6.8275,0;-1.7293,-2.0024,0;4.415,-9.4221,0;-2.6508,-9.2333,0;-1.666,-9.0592,0;-3.2983,-8.4712,0;-1.3254,-8.1135,0;-2.9577,-7.5255,0;-1.9695,-7.3418,0;2.6023,1.5026,0;-5.1906,-4.0072,0;-3.9611,-2.1395,0;5.7815,-9.7862,0;-.8653,-.5012,0;3.1869,-12.2898,0;-.5922,-4.2329,0;2.4126,-7.6928,0;-.4552,-6.4647,0;-4.3253,-3.506,0;2.3215,-12.791,0;1.4562,-13.2922,0;.5909,-13.7934,0;2.9138,-8.5582,0;-.2745,-14.2946,0;-2.5946,-2.5036,0;4.9162,-10.2874,0;-3.46,-3.0048,0;.4102,-5.9635,0;-.091,-5.0982,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.1398,-14.7958,0;-1.7307,-1.0024,0;3.415,-9.4235,0;-2.0934,-3.3689,0;4.0508,-10.7886,0;.9114,-6.8289,0;4.9189,-12.2874,0;-.5946,-2.5008,0;2.4102,-5.9608,0;-.8626,-2.5012,0;4.9138,-8.5554,0;.7743,-4.597,0;8.8192,-8.0268,0;8.8245,-9.5262,0;7.5212,-7.2761,0;7.5231,-10.2813,0;6.2187,-8.0292,0;-.4337,1.2538,0;-3.0827,-9.4852,0;-2.4786,-9.7027,0;-1.6653,-9.5592,0;-1.1734,-9.1448,0;-3.7324,-8.2231,0;-3.6177,-8.856,0;-.892,-8.3629,0;-1.0037,-7.7306,0;-2.9614,-7.0255,0;-3.4506,-7.4413,0;-2.143,-6.8729,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-5.4412,-3.5745,0;-4.94,-4.4398,0;-5.6233,-4.2578,0;-4.3938,-2.3901,0;-4.2117,-1.7068,0;-3.5285,-1.8889,0;6.0321,-10.2189,0;5.5309,-9.3536,0;-.6147,-.9339,0;-1.1159,-.0685,0;3.4375,-12.7225,0;2.9363,-11.8572,0;-.1596,-3.9823,0;-1.0249,-4.4835,0;2.8452,-7.4422,0;1.9799,-7.9434,0;-.7058,-6.0321,0;-.2046,-6.8974,0;-4.0747,-3.9387,0;-4.5759,-3.0733,0;2.5721,-13.2237,0;2.0709,-12.3584,0;1.7068,-13.7249,0;1.2056,-12.8596,0;.8415,-14.2261,0;.3403,-13.3608,0;3.3464,-8.3076,0;2.4811,-8.8088,0;-.5251,-13.862,0;-.0239,-14.7273,0;-2.8452,-2.0709,0;5.1668,-10.7201,0;-3.2094,-3.4375,0;.8428,-5.7129,0;-.5237,-5.3488,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.5732,-14.5464,0;-1.1391,-15.2958,0;-2.164,-.753,0;3.1656,-9.8568,0;-2.3428,-3.8023,0;3.6175,-10.5392,0;.662,-7.2622,0;.7736,-4.097,0;
Duplicates	CHEMBL111931_p0;CHEMBL1203095_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111931_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111931_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111931_p0.sdf