CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110841_s0_t0 (11734)

Formula C₃₉H₆₅N₅O₈

MW 731.97

InChIKey MNASOWORUXKEPP-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 52

Number_Rings 2

Number_Bonds 118

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 13

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.05

logP 4.2026

PSA 153.71

MR 209.586

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.80602

PM7_Total_Energy_ev -8964.62253

PM7_Electronic_Energy_ev -121044.58072

PM7_Dipole_Debye 4.45995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 652.69

PM7_COSMO_Volue_cubic_ang 990.74

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.5898025795956308

OPENEYE_Name [(1~{R},2~{S})-2-[[(2~{S})-2-[[(2~{S},4~{S})-2,4-dimethyloctanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-1-methyl-3-[methyl-[(1~{S})-2-methyl-1-[(2~{R})-2-[(2~{R})-2-methyl-5-oxo-2~{H}-pyrrole-1-carbonyl]pyrrolidine-1-carbonyl]propyl]amino]-3-oxo-propyl] acetate

SMILES C1=CC(N(C1=O)C(=O)C2CCCN2C(=O)C(C(C)C)N(C(=O)C(C(C)OC(=O)C)NC(=O)C(CC(C)C)N(C(=O)C(C)CC(C)CCCC)C)C)C

Canonical_SMILES CCCC[C@@H](C[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1CCC[C@@H]1C(=O)N1[C@H](C)C=CC1=O)C(C)C)C)[C@H](OC(=O)C)C)CC(C)C)C)C)C

InChI 1/C39H65N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h18-19,23-28,30-31,33-34H,13-17,20-22H2,1-12H3,(H,40,47)/f/h40H

InChI_3D 1S/C39H65N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h18-19,23-28,30-31,33-34H,13-17,20-22H2,1-12H3,(H,40,47)/t25-,26-,27+,28+,30+,31-,33-,34-/m0/s1

AuxInfo 1/1/N:17,19,20,21,22,23,18,16,24,15,26,25,27,28,10,29,11,2,1,12,31,30,36,37,38,33,13,39,9,14,34,3,35,32,7,6,4,8,5,42,44,43,41,40,51,45,49,48,46,50,47,52/E:(2,3)(4,5)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;s10;s10;s2;s4s11;s9;s13;;;;;;;;;;;s17;s27;s28;;;s5;s6s18s30;s7s31;s8;s19s20s31;s21s22s32;s23s29s30;s24s35;s3s4s13;s5s12s14;s7s35;s8s25s32;s6s26s34;d3;d4;d5;d6;d7;d8;d9;s9s39;s1;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s42;/rC:;1.0015,0,0;-.3065,.9518,0;.4981,3.2926,0;-1.6675,5.8303,0;-5.9813,9.8789,0;-3.446,9.1223,0;-2.3065,8.1377,0;.5847,9.5885,0;-2.4217,3.3514,0;-1.4253,3.25,0;-2.6302,4.3293,0;1.3133,.9518,0;-1.0188,4.1653,0;1.3965,9.0046,0;2.2261,.5435,0;-11.6641,13.9662,0;-7.377,9.651,0;-3.9019,11.9137,0;-2.5062,12.1416,0;-3.875,6.1863,0;-4.103,7.582,0;-9.0007,10.8188,0;-.5548,10.5731,0;-.9004,7.1263,0;-4.9699,11.2851,0;-10.8522,13.3823,0;-10.0404,12.7984,0;-9.2286,12.2145,0;-7.6049,11.0467,0;-3.674,10.518,0;-2.4793,6.4142,0;-6.7931,10.4628,0;-4.2579,9.7062,0;-1.7226,8.9495,0;-3.0901,11.3298,0;-3.2911,6.9981,0;-8.4168,11.6306,0;-1.1387,9.7613,0;.5008,1.5426,0;-1.7672,4.8353,0;-2.5345,9.5334,0;-1.8954,7.2261,0;-5.0697,10.2901,0;-1.2577,1.2604,0;1.3634,3.7939,0;-.7559,6.2415,0;-6.081,8.8839,0;-3.5458,8.1273,0;-3.3015,8.2374,0;.6844,10.5835,0;-.3269,9.1774,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.4205,2.8514,0;-2.9189,3.2984,0;-.9496,3.0962,0;-1.5281,2.7606,0;-3.1053,4.1736,0;-2.8357,4.7851,0;1.5638,1.3845,0;-.7258,4.5704,0;1.1046,8.5987,0;1.6885,9.4105,0;1.8024,8.7127,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-11.3721,14.3722,0;-11.956,13.5603,0;-12.07,14.2582,0;-6.9711,9.3591,0;-7.7829,9.943,0;-7.6689,9.2451,0;-4.1938,11.5078,0;-3.6099,12.3196,0;-4.3078,12.2057,0;-2.9121,12.4336,0;-2.1003,11.8497,0;-2.2142,12.5476,0;-4.2809,6.4783,0;-3.4691,5.8944,0;-4.167,5.7804,0;-3.811,7.988,0;-4.3949,7.1761,0;-4.5089,7.874,0;-9.4066,11.1108,0;-9.2926,10.4129,0;-8.5947,10.5269,0;-.9607,10.8651,0;-.1489,10.2812,0;-.2629,10.979,0;-.9503,6.6288,0;-.8505,7.6238,0;-.4029,7.0764,0;-5.4674,11.335,0;-4.4724,11.2352,0;-4.9201,11.7826,0;-10.5603,13.7883,0;-11.1442,12.9764,0;-9.7485,13.2044,0;-10.3324,12.3925,0;-8.9366,12.6205,0;-9.5205,11.8086,0;-7.8969,10.6408,0;-7.313,11.4527,0;-4.0799,10.8099,0;-3.2681,10.226,0;-2.7713,6.0083,0;-6.5012,10.8688,0;-4.5498,9.3003,0;-1.3167,8.6575,0;-2.6842,11.0379,0;-2.9992,7.4041,0;-8.1248,12.0366,0;-1.5446,10.0533,0;-2.4846,10.0309,0;

Duplicates CHEMBL110841_s0_t0;CHEMBL499712_t0;CHEMBL4436939_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110841_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110841_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110841_s0_t0.sdf

Formula	C₃₉H₆₅N₅O₈
MW	731.97
InChIKey	MNASOWORUXKEPP-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	52
Number_Rings	2
Number_Bonds	118
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	13
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.05
logP	4.2026
PSA	153.71
MR	209.586
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.80602
PM7_Total_Energy_ev	-8964.62253
PM7_Electronic_Energy_ev	-121044.58072
PM7_Dipole_Debye	4.45995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	652.69
PM7_COSMO_Volue_cubic_ang	990.74
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.5898025795956308
OPENEYE_Name	[(1~{R},2~{S})-2-[[(2~{S})-2-[[(2~{S},4~{S})-2,4-dimethyloctanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-1-methyl-3-[methyl-[(1~{S})-2-methyl-1-[(2~{R})-2-[(2~{R})-2-methyl-5-oxo-2~{H}-pyrrole-1-carbonyl]pyrrolidine-1-carbonyl]propyl]amino]-3-oxo-propyl] acetate
SMILES	C1=CC(N(C1=O)C(=O)C2CCCN2C(=O)C(C(C)C)N(C(=O)C(C(C)OC(=O)C)NC(=O)C(CC(C)C)N(C(=O)C(C)CC(C)CCCC)C)C)C
Canonical_SMILES	CCCC[C@@H](C[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1CCC[C@@H]1C(=O)N1[C@H](C)C=CC1=O)C(C)C)C)[C@H](OC(=O)C)C)CC(C)C)C)C)C
InChI	1/C39H65N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h18-19,23-28,30-31,33-34H,13-17,20-22H2,1-12H3,(H,40,47)/f/h40H
InChI_3D	1S/C39H65N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h18-19,23-28,30-31,33-34H,13-17,20-22H2,1-12H3,(H,40,47)/t25-,26-,27+,28+,30+,31-,33-,34-/m0/s1
AuxInfo	1/1/N:17,19,20,21,22,23,18,16,24,15,26,25,27,28,10,29,11,2,1,12,31,30,36,37,38,33,13,39,9,14,34,3,35,32,7,6,4,8,5,42,44,43,41,40,51,45,49,48,46,50,47,52/E:(2,3)(4,5)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;s10;s10;s2;s4s11;s9;s13;;;;;;;;;;;s17;s27;s28;;;s5;s6s18s30;s7s31;s8;s19s20s31;s21s22s32;s23s29s30;s24s35;s3s4s13;s5s12s14;s7s35;s8s25s32;s6s26s34;d3;d4;d5;d6;d7;d8;d9;s9s39;s1;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s42;/rC:;1.0015,0,0;-.3065,.9518,0;.4981,3.2926,0;-1.6675,5.8303,0;-5.9813,9.8789,0;-3.446,9.1223,0;-2.3065,8.1377,0;.5847,9.5885,0;-2.4217,3.3514,0;-1.4253,3.25,0;-2.6302,4.3293,0;1.3133,.9518,0;-1.0188,4.1653,0;1.3965,9.0046,0;2.2261,.5435,0;-11.6641,13.9662,0;-7.377,9.651,0;-3.9019,11.9137,0;-2.5062,12.1416,0;-3.875,6.1863,0;-4.103,7.582,0;-9.0007,10.8188,0;-.5548,10.5731,0;-.9004,7.1263,0;-4.9699,11.2851,0;-10.8522,13.3823,0;-10.0404,12.7984,0;-9.2286,12.2145,0;-7.6049,11.0467,0;-3.674,10.518,0;-2.4793,6.4142,0;-6.7931,10.4628,0;-4.2579,9.7062,0;-1.7226,8.9495,0;-3.0901,11.3298,0;-3.2911,6.9981,0;-8.4168,11.6306,0;-1.1387,9.7613,0;.5008,1.5426,0;-1.7672,4.8353,0;-2.5345,9.5334,0;-1.8954,7.2261,0;-5.0697,10.2901,0;-1.2577,1.2604,0;1.3634,3.7939,0;-.7559,6.2415,0;-6.081,8.8839,0;-3.5458,8.1273,0;-3.3015,8.2374,0;.6844,10.5835,0;-.3269,9.1774,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.4205,2.8514,0;-2.9189,3.2984,0;-.9496,3.0962,0;-1.5281,2.7606,0;-3.1053,4.1736,0;-2.8357,4.7851,0;1.5638,1.3845,0;-.7258,4.5704,0;1.1046,8.5987,0;1.6885,9.4105,0;1.8024,8.7127,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-11.3721,14.3722,0;-11.956,13.5603,0;-12.07,14.2582,0;-6.9711,9.3591,0;-7.7829,9.943,0;-7.6689,9.2451,0;-4.1938,11.5078,0;-3.6099,12.3196,0;-4.3078,12.2057,0;-2.9121,12.4336,0;-2.1003,11.8497,0;-2.2142,12.5476,0;-4.2809,6.4783,0;-3.4691,5.8944,0;-4.167,5.7804,0;-3.811,7.988,0;-4.3949,7.1761,0;-4.5089,7.874,0;-9.4066,11.1108,0;-9.2926,10.4129,0;-8.5947,10.5269,0;-.9607,10.8651,0;-.1489,10.2812,0;-.2629,10.979,0;-.9503,6.6288,0;-.8505,7.6238,0;-.4029,7.0764,0;-5.4674,11.335,0;-4.4724,11.2352,0;-4.9201,11.7826,0;-10.5603,13.7883,0;-11.1442,12.9764,0;-9.7485,13.2044,0;-10.3324,12.3925,0;-8.9366,12.6205,0;-9.5205,11.8086,0;-7.8969,10.6408,0;-7.313,11.4527,0;-4.0799,10.8099,0;-3.2681,10.226,0;-2.7713,6.0083,0;-6.5012,10.8688,0;-4.5498,9.3003,0;-1.3167,8.6575,0;-2.6842,11.0379,0;-2.9992,7.4041,0;-8.1248,12.0366,0;-1.5446,10.0533,0;-2.4846,10.0309,0;
Duplicates	CHEMBL110841_s0_t0;CHEMBL499712_t0;CHEMBL4436939_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110841_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110841_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110841_s0_t0.sdf