CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108730_s0_t0 (9352)

Formula C₃₉H₆₅N₅O₉

MW 747.97

InChIKey MSXKGFVHTYHBSG-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 119

Rotat_Bonds 25

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 14

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.69

logP 3.1734

PSA 173.94

MR 210.748

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -467.76835

PM7_Total_Energy_ev -9259.95192

PM7_Electronic_Energy_ev -130572.081

PM7_Dipole_Debye 7.86206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 609.38

PM7_COSMO_Volue_cubic_ang 991.15

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 2.597859050445104

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

SMILES C1=CC(N(C1=O)C(=O)C2CC(CN2C(=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)O)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)N1C[C@H](C[C@H]1C(=O)N1[C@H](C)C=CC1=O)O)C(C)C)C)[C@H](OC(=O)C)C)CC(C)C)C)C)C

InChI 1/C39H65N5O9/c1-13-14-15-24(6)19-25(7)36(49)41(11)30(18-22(2)3)35(48)40-33(27(9)53-28(10)45)38(51)42(12)34(23(4)5)39(52)43-21-29(46)20-31(43)37(50)44-26(8)16-17-32(44)47/h16-17,22-27,29-31,33-34,46H,13-15,18-21H2,1-12H3,(H,40,48)/f/h40H

InChI_3D 1S/C39H65N5O9/c1-13-14-15-24(6)19-25(7)36(49)41(11)30(18-22(2)3)35(48)40-33(27(9)53-28(10)45)38(51)42(12)34(23(4)5)39(52)43-21-29(46)20-31(43)37(50)44-26(8)16-17-32(44)47/h16-17,22-27,29-31,33-34,46H,13-15,18-21H2,1-12H3,(H,40,48)/t24-,25-,26+,27+,29-,30-,31-,33-,34-/m0/s1

AuxInfo 1/1/N:17,19,20,21,22,23,18,16,24,15,26,25,27,28,29,2,1,31,30,10,11,36,37,38,33,12,39,9,14,34,13,3,35,32,7,6,4,8,5,42,44,43,41,40,51,52,45,49,48,46,50,47,53/E:(2,3)(4,5)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;;s2;s4s10;s10s11;s9;s12;;;;;;;;;;;s17;s27;s28;;;s5;s6s18s30;s7s31;s8;s19s20s31;s21s22s32;s23s29s30;s24s35;s3s4s12;s5s11s13;s7s35;s8s25s32;s6s26s34;d3;d4;d5;d6;d7;d8;d9;s14;s9s39;s1;s2;s10;s10;s11;s11;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;s52;/rC:;1.0015,0,0;-.3065,.9518,0;.4981,3.2926,0;-1.6554,5.831,0;-6.2036,6.5451,0;-3.5673,6.7692,0;-2.1422,7.2561,0;-1.9357,10.4843,0;-1.4222,3.2504,0;-2.6298,4.3331,0;1.3133,.9518,0;-1.0188,4.1653,0;-2.4183,3.3541,0;-1.0219,10.8905,0;2.2261,.5435,0;-10.5697,8.9817,0;-7.5236,7.0527,0;-4.3797,8.5968,0;-5.6997,9.1044,0;.5784,5.7296,0;1.086,7.0496,0;-8.5388,4.4128,0;-3.3608,9.9975,0;-.5595,7.9596,0;-5.5,4.9624,0;-10.1635,8.0679,0;-9.7573,7.1541,0;-9.3511,6.2404,0;-8.0312,5.7328,0;-4.8873,7.2768,0;-.7416,6.2372,0;-7.1174,6.1389,0;-4.4811,6.3631,0;-2.5484,8.1699,0;-5.2935,8.1906,0;.1722,6.6434,0;-8.9449,5.3266,0;-2.9546,9.0837,0;.5008,1.5426,0;-1.7605,4.8365,0;-3.4622,7.7637,0;-1.1478,7.151,0;-5.3949,5.9569,0;-1.2577,1.2604,0;1.3634,3.7939,0;-2.464,6.4193,0;-6.0985,7.5396,0;-2.7587,6.181,0;-2.7305,6.4474,0;-2.7444,11.0726,0;-4.1583,3.1668,0;-2.0408,9.4899,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.5253,2.7611,0;-.9463,3.0971,0;-2.8341,4.7895,0;-3.105,4.1773,0;1.5638,1.3845,0;-.7247,4.5696,0;-2.4175,2.8541,0;-1.225,11.3474,0;-.8188,10.4336,0;-.565,11.0936,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-10.1128,9.1848,0;-11.0266,8.7786,0;-10.7728,9.4386,0;-7.0667,7.2558,0;-7.9805,6.8496,0;-7.7267,7.5096,0;-4.5828,9.0537,0;-4.1766,8.1399,0;-3.9228,8.7999,0;-6.1566,8.9013,0;-5.2428,9.3075,0;-5.9028,9.5613,0;.1215,5.5265,0;1.0353,5.9327,0;.7815,5.2727,0;.8829,7.5065,0;1.2891,6.5927,0;1.5429,7.2527,0;-8.0819,4.6159,0;-8.9957,4.2097,0;-8.3357,3.9559,0;-2.9039,10.2006,0;-3.8177,9.7944,0;-3.5639,10.4544,0;-.9638,8.2538,0;-.1552,7.6655,0;-.2654,8.364,0;-5.0028,4.9098,0;-5.9973,5.015,0;-5.5526,4.4652,0;-10.6204,7.8648,0;-9.7066,8.271,0;-10.2142,6.9511,0;-9.3004,7.3572,0;-9.808,6.0373,0;-8.8942,6.4435,0;-8.2343,6.1897,0;-7.8281,5.2759,0;-5.3442,7.0738,0;-4.4304,7.4799,0;-.5385,5.7803,0;-6.9143,5.6821,0;-4.278,5.9062,0;-2.0915,8.373,0;-5.7504,7.9875,0;-.0309,7.1003,0;-9.4018,5.1235,0;-3.4115,8.8806,0;-3.8665,8.0578,0;-4.3605,2.7095,0;

Duplicates CHEMBL108730_s0_t0;CHEMBL450768_t0;CHEMBL1716112_s0_t0_t0;CHEMBL4522751_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108730_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108730_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108730_s0_t0.sdf

Formula	C₃₉H₆₅N₅O₉
MW	747.97
InChIKey	MSXKGFVHTYHBSG-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	119
Rotat_Bonds	25
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	14
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.69
logP	3.1734
PSA	173.94
MR	210.748
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-467.76835
PM7_Total_Energy_ev	-9259.95192
PM7_Electronic_Energy_ev	-130572.081
PM7_Dipole_Debye	7.86206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	609.38
PM7_COSMO_Volue_cubic_ang	991.15
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	2.597859050445104
OPENEYE_Name	[(1~{R},2~{S})-2-[[(2~{S})-2-[[(2~{S},4~{S})-2,4-dimethyloctanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-3-[[(1~{S})-1-[(2~{S},4~{S})-4-hydroxy-2-[(2~{R})-2-methyl-5-oxo-2~{H}-pyrrole-1-carbonyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]-methyl-amino]-1-methyl-3-oxo-propyl] acetate
SMILES	C1=CC(N(C1=O)C(=O)C2CC(CN2C(=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)O)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)N1C[C@H](C[C@H]1C(=O)N1[C@H](C)C=CC1=O)O)C(C)C)C)[C@H](OC(=O)C)C)CC(C)C)C)C)C
InChI	1/C39H65N5O9/c1-13-14-15-24(6)19-25(7)36(49)41(11)30(18-22(2)3)35(48)40-33(27(9)53-28(10)45)38(51)42(12)34(23(4)5)39(52)43-21-29(46)20-31(43)37(50)44-26(8)16-17-32(44)47/h16-17,22-27,29-31,33-34,46H,13-15,18-21H2,1-12H3,(H,40,48)/f/h40H
InChI_3D	1S/C39H65N5O9/c1-13-14-15-24(6)19-25(7)36(49)41(11)30(18-22(2)3)35(48)40-33(27(9)53-28(10)45)38(51)42(12)34(23(4)5)39(52)43-21-29(46)20-31(43)37(50)44-26(8)16-17-32(44)47/h16-17,22-27,29-31,33-34,46H,13-15,18-21H2,1-12H3,(H,40,48)/t24-,25-,26+,27+,29-,30-,31-,33-,34-/m0/s1
AuxInfo	1/1/N:17,19,20,21,22,23,18,16,24,15,26,25,27,28,29,2,1,31,30,10,11,36,37,38,33,12,39,9,14,34,13,3,35,32,7,6,4,8,5,42,44,43,41,40,51,52,45,49,48,46,50,47,53/E:(2,3)(4,5)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;;s2;s4s10;s10s11;s9;s12;;;;;;;;;;;s17;s27;s28;;;s5;s6s18s30;s7s31;s8;s19s20s31;s21s22s32;s23s29s30;s24s35;s3s4s12;s5s11s13;s7s35;s8s25s32;s6s26s34;d3;d4;d5;d6;d7;d8;d9;s14;s9s39;s1;s2;s10;s10;s11;s11;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;s52;/rC:;1.0015,0,0;-.3065,.9518,0;.4981,3.2926,0;-1.6554,5.831,0;-6.2036,6.5451,0;-3.5673,6.7692,0;-2.1422,7.2561,0;-1.9357,10.4843,0;-1.4222,3.2504,0;-2.6298,4.3331,0;1.3133,.9518,0;-1.0188,4.1653,0;-2.4183,3.3541,0;-1.0219,10.8905,0;2.2261,.5435,0;-10.5697,8.9817,0;-7.5236,7.0527,0;-4.3797,8.5968,0;-5.6997,9.1044,0;.5784,5.7296,0;1.086,7.0496,0;-8.5388,4.4128,0;-3.3608,9.9975,0;-.5595,7.9596,0;-5.5,4.9624,0;-10.1635,8.0679,0;-9.7573,7.1541,0;-9.3511,6.2404,0;-8.0312,5.7328,0;-4.8873,7.2768,0;-.7416,6.2372,0;-7.1174,6.1389,0;-4.4811,6.3631,0;-2.5484,8.1699,0;-5.2935,8.1906,0;.1722,6.6434,0;-8.9449,5.3266,0;-2.9546,9.0837,0;.5008,1.5426,0;-1.7605,4.8365,0;-3.4622,7.7637,0;-1.1478,7.151,0;-5.3949,5.9569,0;-1.2577,1.2604,0;1.3634,3.7939,0;-2.464,6.4193,0;-6.0985,7.5396,0;-2.7587,6.181,0;-2.7305,6.4474,0;-2.7444,11.0726,0;-4.1583,3.1668,0;-2.0408,9.4899,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.5253,2.7611,0;-.9463,3.0971,0;-2.8341,4.7895,0;-3.105,4.1773,0;1.5638,1.3845,0;-.7247,4.5696,0;-2.4175,2.8541,0;-1.225,11.3474,0;-.8188,10.4336,0;-.565,11.0936,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-10.1128,9.1848,0;-11.0266,8.7786,0;-10.7728,9.4386,0;-7.0667,7.2558,0;-7.9805,6.8496,0;-7.7267,7.5096,0;-4.5828,9.0537,0;-4.1766,8.1399,0;-3.9228,8.7999,0;-6.1566,8.9013,0;-5.2428,9.3075,0;-5.9028,9.5613,0;.1215,5.5265,0;1.0353,5.9327,0;.7815,5.2727,0;.8829,7.5065,0;1.2891,6.5927,0;1.5429,7.2527,0;-8.0819,4.6159,0;-8.9957,4.2097,0;-8.3357,3.9559,0;-2.9039,10.2006,0;-3.8177,9.7944,0;-3.5639,10.4544,0;-.9638,8.2538,0;-.1552,7.6655,0;-.2654,8.364,0;-5.0028,4.9098,0;-5.9973,5.015,0;-5.5526,4.4652,0;-10.6204,7.8648,0;-9.7066,8.271,0;-10.2142,6.9511,0;-9.3004,7.3572,0;-9.808,6.0373,0;-8.8942,6.4435,0;-8.2343,6.1897,0;-7.8281,5.2759,0;-5.3442,7.0738,0;-4.4304,7.4799,0;-.5385,5.7803,0;-6.9143,5.6821,0;-4.278,5.9062,0;-2.0915,8.373,0;-5.7504,7.9875,0;-.0309,7.1003,0;-9.4018,5.1235,0;-3.4115,8.8806,0;-3.8665,8.0578,0;-4.3605,2.7095,0;
Duplicates	CHEMBL108730_s0_t0;CHEMBL450768_t0;CHEMBL1716112_s0_t0_t0;CHEMBL4522751_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108730_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108730_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108730_s0_t0.sdf