CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108730_s0_t1 (9353)

Formula C₃₉H₆₅N₅O₉

MW 747.97

InChIKey KAZDBFSGSLRYCU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 119

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 14

HB_Donor 1

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.01

logP 3.4893

PSA 174.27

MR 212.105

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.21363

PM7_Total_Energy_ev -9259.74605

PM7_Electronic_Energy_ev -131711.13146

PM7_Dipole_Debye 7.1064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 596.65

PM7_COSMO_Volue_cubic_ang 988.15

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 8.694

PM7_Global_Hardness_ev 4.347

PM7_Global_Softness_ev 0.23004370830457788

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.08675

PM7_Electrophilicity_ev 2.750414078674948

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

SMILES C1CC(N(C1=O)C(=O)C2CC(CN2C(=O)C(C(C)C)N(C(=O)C(=NC(=O)C(CC(C)C)N(C(=O)C(C)CC(C)CCCC)C)C(C)OC(=O)C)C)O)C

Canonical_SMILES CCCC[C@@H](C[C@@H](C(=O)N([C@H](C(=O)/N=C(C(=O)N([C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N1[C@H](C)CCC1=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/h22-27,29-31,34,46H,13-21H2,1-12H3

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/h22-27,29-31,34,46H,13-21H2,1-12H3/b40-33-/t24-,25-,26+,27+,29-,30-,31-,34-/m0/s1

AuxInfo 1/0/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)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s2;s4s10;s10s11;s9;s12;;;;;;;;;;;s17;s27;s28;;;s5;s6s18s30;s7s31;s8;s19s20s31;s21s22s32;s23s29s30;s24s35;s3s4s12;s5s11s13;s7w35;s8s25s32;s6s26s34;d3;d4;d5;d6;d7;d8;d9;s14;s9s39;s1;s1;s2;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;s36;s37;s38;s39;s52;/rC:;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;-3.3828,2.6853,0;-7.0425,-1.5656,0;-5.9114,-.5714,0;-4.1104,1.3668,0;-2.3382,-1.0538,0;-.4295,4.224,0;-1.9725,4.7237,0;1.3133,.9518,0;-1.0176,3.4153,0;-1.0199,5.0329,0;-1.7475,-1.8606,0;1.8142,1.8173,0;-12.6905,-5.7008,0;-8.4401,-1.3495,0;-3.3323,-2.4012,0;-3.5484,-3.7988,0;-4.8094,4.4071,0;-6.1278,3.8955,0;-8.8723,-4.1447,0;-3.1162,.2357,0;-5.6953,2.0655,0;-6.0193,-2.9631,0;-11.8837,-5.11,0;-11.0768,-4.5193,0;-10.2699,-3.9286,0;-8.6562,-2.7471,0;-4.7299,-2.1851,0;-4.2978,3.0887,0;-7.8494,-2.1563,0;-5.3206,-1.3783,0;-4.5138,.4518,0;-4.1391,-2.992,0;-5.2128,3.4921,0;-9.4631,-3.3378,0;-3.9231,-.3551,0;.5008,1.5426,0;-1.9707,3.7191,0;-5.508,.3436,0;-4.7012,2.1737,0;-6.1275,-1.969,0;-1.2577,1.2604,0;1.3645,3.0439,0;-3.2746,1.6912,0;-7.1507,-.5715,0;-6.9055,-.6796,0;-3.1163,1.475,0;-1.9348,-.1387,0;-1.7325,6.6313,0;-3.3323,-1.1619,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.0583,4.559,0;-.0578,3.8895,0;-2.4697,4.6709,0;-2.0766,5.2127,0;1.7697,.7476,0;-1.2194,2.9578,0;-.5872,5.2835,0;-2.1509,-2.156,0;-1.344,-1.5653,0;-1.4521,-2.2641,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;-12.3952,-6.1042,0;-12.9859,-5.2974,0;-13.094,-5.9962,0;-8.0367,-1.0541,0;-8.8435,-1.6449,0;-8.7355,-.9461,0;-3.6276,-1.9978,0;-3.0369,-2.8047,0;-2.9288,-2.1059,0;-3.9518,-4.0942,0;-3.145,-3.5035,0;-3.253,-4.2023,0;-4.3519,4.2054,0;-5.2669,4.6088,0;-4.6077,4.8646,0;-6.3295,3.438,0;-5.9261,4.353,0;-6.5853,4.0972,0;-8.4689,-3.8493,0;-9.2758,-4.4401,0;-8.577,-4.5481,0;-2.8209,-.1678,0;-3.4116,.6391,0;-2.7128,.531,0;-5.6412,1.5684,0;-5.7494,2.5626,0;-6.1924,2.0114,0;-6.5164,-3.0172,0;-5.5222,-2.9091,0;-5.9652,-3.4602,0;-12.179,-4.7066,0;-11.5883,-5.5135,0;-11.3722,-4.1159,0;-10.7814,-4.9227,0;-10.5653,-3.5251,0;-9.9746,-4.332,0;-8.3609,-3.1505,0;-8.9516,-2.3437,0;-4.3264,-1.8898,0;-5.1333,-2.4805,0;-4.0961,3.5462,0;-7.554,-2.5598,0;-4.9172,-1.0829,0;-4.5426,-3.2874,0;-5.4145,3.0346,0;-9.7585,-2.9344,0;-4.3265,-.6504,0;-1.4388,7.0359,0;

Duplicates CHEMBL108730_s0_t1;CHEMBL450768_t1;CHEMBL1716112_s0_t0_t1;CHEMBL1716112_s0_t1_t0;CHEMBL4522751_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108730_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108730_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108730_s0_t1.sdf

Formula	C₃₉H₆₅N₅O₉
MW	747.97
InChIKey	KAZDBFSGSLRYCU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	119
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	14
HB_Donor	1
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.01
logP	3.4893
PSA	174.27
MR	212.105
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.21363
PM7_Total_Energy_ev	-9259.74605
PM7_Electronic_Energy_ev	-131711.13146
PM7_Dipole_Debye	7.1064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	596.65
PM7_COSMO_Volue_cubic_ang	988.15
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	8.694
PM7_Global_Hardness_ev	4.347
PM7_Global_Softness_ev	0.23004370830457788
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.08675
PM7_Electrophilicity_ev	2.750414078674948
OPENEYE_Name	[(1~{R},2~{Z})-2-[(2~{S})-2-[[(2~{S},4~{S})-2,4-dimethyloctanoyl]-methyl-amino]-4-methyl-pentanoyl]imino-3-[[(1~{S})-1-[(2~{S},4~{S})-4-hydroxy-2-[(2~{R})-2-methyl-5-oxo-pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]-methyl-amino]-1-methyl-3-oxo-propyl] acetate
SMILES	C1CC(N(C1=O)C(=O)C2CC(CN2C(=O)C(C(C)C)N(C(=O)C(=NC(=O)C(CC(C)C)N(C(=O)C(C)CC(C)CCCC)C)C(C)OC(=O)C)C)O)C
Canonical_SMILES	CCCC[C@@H](C[C@@H](C(=O)N([C@H](C(=O)/N=C(C(=O)N([C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N1[C@H](C)CCC1=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/h22-27,29-31,34,46H,13-21H2,1-12H3
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/h22-27,29-31,34,46H,13-21H2,1-12H3/b40-33-/t24-,25-,26+,27+,29-,30-,31-,34-/m0/s1
AuxInfo	1/0/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)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s2;s4s10;s10s11;s9;s12;;;;;;;;;;;s17;s27;s28;;;s5;s6s18s30;s7s31;s8;s19s20s31;s21s22s32;s23s29s30;s24s35;s3s4s12;s5s11s13;s7w35;s8s25s32;s6s26s34;d3;d4;d5;d6;d7;d8;d9;s14;s9s39;s1;s1;s2;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;s36;s37;s38;s39;s52;/rC:;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;-3.3828,2.6853,0;-7.0425,-1.5656,0;-5.9114,-.5714,0;-4.1104,1.3668,0;-2.3382,-1.0538,0;-.4295,4.224,0;-1.9725,4.7237,0;1.3133,.9518,0;-1.0176,3.4153,0;-1.0199,5.0329,0;-1.7475,-1.8606,0;1.8142,1.8173,0;-12.6905,-5.7008,0;-8.4401,-1.3495,0;-3.3323,-2.4012,0;-3.5484,-3.7988,0;-4.8094,4.4071,0;-6.1278,3.8955,0;-8.8723,-4.1447,0;-3.1162,.2357,0;-5.6953,2.0655,0;-6.0193,-2.9631,0;-11.8837,-5.11,0;-11.0768,-4.5193,0;-10.2699,-3.9286,0;-8.6562,-2.7471,0;-4.7299,-2.1851,0;-4.2978,3.0887,0;-7.8494,-2.1563,0;-5.3206,-1.3783,0;-4.5138,.4518,0;-4.1391,-2.992,0;-5.2128,3.4921,0;-9.4631,-3.3378,0;-3.9231,-.3551,0;.5008,1.5426,0;-1.9707,3.7191,0;-5.508,.3436,0;-4.7012,2.1737,0;-6.1275,-1.969,0;-1.2577,1.2604,0;1.3645,3.0439,0;-3.2746,1.6912,0;-7.1507,-.5715,0;-6.9055,-.6796,0;-3.1163,1.475,0;-1.9348,-.1387,0;-1.7325,6.6313,0;-3.3323,-1.1619,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.0583,4.559,0;-.0578,3.8895,0;-2.4697,4.6709,0;-2.0766,5.2127,0;1.7697,.7476,0;-1.2194,2.9578,0;-.5872,5.2835,0;-2.1509,-2.156,0;-1.344,-1.5653,0;-1.4521,-2.2641,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;-12.3952,-6.1042,0;-12.9859,-5.2974,0;-13.094,-5.9962,0;-8.0367,-1.0541,0;-8.8435,-1.6449,0;-8.7355,-.9461,0;-3.6276,-1.9978,0;-3.0369,-2.8047,0;-2.9288,-2.1059,0;-3.9518,-4.0942,0;-3.145,-3.5035,0;-3.253,-4.2023,0;-4.3519,4.2054,0;-5.2669,4.6088,0;-4.6077,4.8646,0;-6.3295,3.438,0;-5.9261,4.353,0;-6.5853,4.0972,0;-8.4689,-3.8493,0;-9.2758,-4.4401,0;-8.577,-4.5481,0;-2.8209,-.1678,0;-3.4116,.6391,0;-2.7128,.531,0;-5.6412,1.5684,0;-5.7494,2.5626,0;-6.1924,2.0114,0;-6.5164,-3.0172,0;-5.5222,-2.9091,0;-5.9652,-3.4602,0;-12.179,-4.7066,0;-11.5883,-5.5135,0;-11.3722,-4.1159,0;-10.7814,-4.9227,0;-10.5653,-3.5251,0;-9.9746,-4.332,0;-8.3609,-3.1505,0;-8.9516,-2.3437,0;-4.3264,-1.8898,0;-5.1333,-2.4805,0;-4.0961,3.5462,0;-7.554,-2.5598,0;-4.9172,-1.0829,0;-4.5426,-3.2874,0;-5.4145,3.0346,0;-9.7585,-2.9344,0;-4.3265,-.6504,0;-1.4388,7.0359,0;
Duplicates	CHEMBL108730_s0_t1;CHEMBL450768_t1;CHEMBL1716112_s0_t0_t1;CHEMBL1716112_s0_t1_t0;CHEMBL4522751_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108730_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108730_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108730_s0_t1.sdf