CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108980_s0_t1 (9616)

Formula C₃₇H₆₃N₅O₈

MW 705.93

InChIKey XFKWVQBLZSWZHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 50

Number_Rings 2

Number_Bonds 114

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 13

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.65

logP 2.9185

PSA 168.2

MR 202.368

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -412.52016

PM7_Total_Energy_ev -8691.41587

PM7_Electronic_Energy_ev -114077.94004

PM7_Dipole_Debye 6.86733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 640.74

PM7_COSMO_Volue_cubic_ang 928.93

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 2.5663650586323

OPENEYE_Name (2~{S},4~{S})-~{N}-[(1~{S})-1-[(~{Z})-[(2~{R})-2-hydroxy-1-[[(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-carbamoyl]propylidene]carbamoyl]-3-methyl-butyl]-~{N},2,4-trimethyl-octanamide

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)O)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](O)C)CC(C)C)C)C)C

InChI 1/C37H63N5O8/c1-12-13-14-23(6)18-24(7)34(47)39(10)28(17-21(2)3)33(46)38-31(26(9)43)36(49)40(11)32(22(4)5)37(50)41-20-27(44)19-29(41)35(48)42-25(8)15-16-30(42)45/h21-29,32,43-44H,12-20H2,1-11H3

InChI_3D 1S/C37H63N5O8/c1-12-13-14-23(6)18-24(7)34(47)39(10)28(17-21(2)3)33(46)38-31(26(9)43)36(49)40(11)32(22(4)5)37(50)41-20-27(44)19-29(41)35(48)42-25(8)15-16-30(42)45/h21-29,32,43-44H,12-20H2,1-11H3/b38-31-/t23-,24-,25+,26+,27-,28-,29-,32-/m0/s1

AuxInfo 1/0/N:15,17,18,19,20,21,16,14,22,24,23,25,26,27,2,1,29,28,9,10,34,35,36,31,11,37,13,32,12,3,33,30,7,6,4,8,5,40,42,41,39,38,50,49,43,47,46,44,48,45/E:(2,3)(4,5)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;s2;s4s9;s9s10;s11;;;;;;;;;;;s15;s25;s26;;;s5;s6s16s28;s7s29;s8;s17s18s29;s19s20s30;s21s27s28;s22s33;s3s4s11;s5s10s12;s7w33;s8s23s30;s6s24s32;d3;d4;d5;d6;d7;d8;s13;s37;s1;s1;s2;s2;s9;s9;s10;s10;s11;s12;s13;s14;s14;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;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s36;s37;s49;s50;/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;-.4295,4.224,0;-1.9725,4.7237,0;1.3133,.9518,0;-1.0176,3.4153,0;-1.0199,5.0329,0;1.8142,1.8173,0;-12.6905,-5.7008,0;-8.4401,-1.3495,0;-4.946,-3.5827,0;-3.5484,-3.7988,0;-4.8094,4.4071,0;-6.1278,3.8955,0;-8.8723,-4.1447,0;-3.3323,-1.1619,0;-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;-1.7325,6.6313,0;-3.1162,.2357,0;.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;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;-5.2414,-3.1793,0;-4.6506,-3.9862,0;-5.3494,-3.8781,0;-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;-3.7358,-1.4573,0;-2.9289,-.8666,0;-3.037,-1.5654,0;-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;-5.1333,-2.4805,0;-4.3264,-1.8898,0;-4.0961,3.5462,0;-7.554,-2.5598,0;-4.9172,-1.0829,0;-3.7357,-2.6966,0;-5.4145,3.0346,0;-9.7585,-2.9344,0;-4.3265,-.6504,0;-1.4388,7.0359,0;-2.6587,.034,0;

Duplicates CHEMBL108980_s0_t1;CHEMBL4455847_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108980_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108980_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108980_s0_t1.sdf

Formula	C₃₇H₆₃N₅O₈
MW	705.93
InChIKey	XFKWVQBLZSWZHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	50
Number_Rings	2
Number_Bonds	114
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	13
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.65
logP	2.9185
PSA	168.2
MR	202.368
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-412.52016
PM7_Total_Energy_ev	-8691.41587
PM7_Electronic_Energy_ev	-114077.94004
PM7_Dipole_Debye	6.86733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	640.74
PM7_COSMO_Volue_cubic_ang	928.93
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	2.5663650586323
OPENEYE_Name	(2~{S},4~{S})-~{N}-[(1~{S})-1-[(~{Z})-[(2~{R})-2-hydroxy-1-[[(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-carbamoyl]propylidene]carbamoyl]-3-methyl-butyl]-~{N},2,4-trimethyl-octanamide
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)O)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](O)C)CC(C)C)C)C)C
InChI	1/C37H63N5O8/c1-12-13-14-23(6)18-24(7)34(47)39(10)28(17-21(2)3)33(46)38-31(26(9)43)36(49)40(11)32(22(4)5)37(50)41-20-27(44)19-29(41)35(48)42-25(8)15-16-30(42)45/h21-29,32,43-44H,12-20H2,1-11H3
InChI_3D	1S/C37H63N5O8/c1-12-13-14-23(6)18-24(7)34(47)39(10)28(17-21(2)3)33(46)38-31(26(9)43)36(49)40(11)32(22(4)5)37(50)41-20-27(44)19-29(41)35(48)42-25(8)15-16-30(42)45/h21-29,32,43-44H,12-20H2,1-11H3/b38-31-/t23-,24-,25+,26+,27-,28-,29-,32-/m0/s1
AuxInfo	1/0/N:15,17,18,19,20,21,16,14,22,24,23,25,26,27,2,1,29,28,9,10,34,35,36,31,11,37,13,32,12,3,33,30,7,6,4,8,5,40,42,41,39,38,50,49,43,47,46,44,48,45/E:(2,3)(4,5)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;s2;s4s9;s9s10;s11;;;;;;;;;;;s15;s25;s26;;;s5;s6s16s28;s7s29;s8;s17s18s29;s19s20s30;s21s27s28;s22s33;s3s4s11;s5s10s12;s7w33;s8s23s30;s6s24s32;d3;d4;d5;d6;d7;d8;s13;s37;s1;s1;s2;s2;s9;s9;s10;s10;s11;s12;s13;s14;s14;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;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s36;s37;s49;s50;/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;-.4295,4.224,0;-1.9725,4.7237,0;1.3133,.9518,0;-1.0176,3.4153,0;-1.0199,5.0329,0;1.8142,1.8173,0;-12.6905,-5.7008,0;-8.4401,-1.3495,0;-4.946,-3.5827,0;-3.5484,-3.7988,0;-4.8094,4.4071,0;-6.1278,3.8955,0;-8.8723,-4.1447,0;-3.3323,-1.1619,0;-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;-1.7325,6.6313,0;-3.1162,.2357,0;.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;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;-5.2414,-3.1793,0;-4.6506,-3.9862,0;-5.3494,-3.8781,0;-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;-3.7358,-1.4573,0;-2.9289,-.8666,0;-3.037,-1.5654,0;-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;-5.1333,-2.4805,0;-4.3264,-1.8898,0;-4.0961,3.5462,0;-7.554,-2.5598,0;-4.9172,-1.0829,0;-3.7357,-2.6966,0;-5.4145,3.0346,0;-9.7585,-2.9344,0;-4.3265,-.6504,0;-1.4388,7.0359,0;-2.6587,.034,0;
Duplicates	CHEMBL108980_s0_t1;CHEMBL4455847_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108980_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108980_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108980_s0_t1.sdf