CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189386_s0 (103623)

Formula C₂₇H₄₉NO₉

MW 531.69

InChIKey XRIPCOGRCJFLJK-WHQMFOBCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 28

Unbranched_Chain 8

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.69

logP 3.9057

PSA 170.46

MR 142.057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -501.0504

PM7_Total_Energy_ev -6825.51041

PM7_Electronic_Energy_ev -71764.25743

PM7_Dipole_Debye 5.31272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.875

PM7_LUMO_Energy_ev 0.288

PM7_COSMO_Area_square_ang 517.22

PM7_COSMO_Volue_cubic_ang 717.4

PM7_Electron_Affinity_ev -0.288

PM7_Ionization_Energy_ev 9.875

PM7_Energy_Gap_ev 10.163

PM7_Global_Hardness_ev 5.0815

PM7_Global_Softness_ev 0.1967922857423989

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -1.270375

PM7_Electrophilicity_ev 2.2609113696743086

OPENEYE_Name (2~{R})-2-[2-[(1~{S},3~{R},12~{R})-13-acetamido-12-hydroxy-1-[(1~{S},2~{R})-1-hydroxy-2-methyl-butyl]-3-methyl-tridecoxy]-2-oxo-ethyl]butanedioic acid

SMILES C(=O)(C)NCC(CCCCCCCCC(C)CC(C(C(C)CC)O)OC(=O)CC(C(=O)O)CC(=O)O)O

Canonical_SMILES CC[C@H]([C@@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCCCC[C@H](CNC(=O)C)O)C)O)C

InChI 1/C27H49NO9/c1-5-19(3)26(34)23(37-25(33)16-21(27(35)36)15-24(31)32)14-18(2)12-10-8-6-7-9-11-13-22(30)17-28-20(4)29/h18-19,21-23,26,30,34H,5-17H2,1-4H3,(H,28,29)(H,31,32)(H,35,36)/f/h28,31,35H

InChI_3D 1S/C27H49NO9/c1-5-19(3)26(34)23(37-25(33)16-21(27(35)36)15-24(31)32)14-18(2)12-10-8-6-7-9-11-13-22(30)17-28-20(4)29/h18-19,21-23,26,30,34H,5-17H2,1-4H3,(H,28,29)(H,31,32)(H,35,36)/t18-,19-,21-,22-,23+,26+/m1/s1

AuxInfo 1/1/N:6,8,7,5,11,12,13,14,15,16,17,18,19,20,9,10,21,24,23,1,22,25,26,2,3,27,4,28,29,35,30,33,31,36,32,34,37/E:(31,32)(35,36)/F:6,8,7,5,11,12,13,14,15,16,17,18,19,20,9,10,21,24,23,1,22,25,26,2,3,27,4,28,29,35,33,30,31,36,34,32,37/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;s2;s3;s6;;s12;s12;s13;s14;s15;s16;s17;;;s4s9s10;s7s11;s8s18s20;s19s21;s20;s23s26;s1s21;d1;d2;d3;d4;s2;s4;s25;s27;s3s26;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s33;s34;s35;s36;/rC:;-2.9641,6.3301,0;-.9641,9.7942,0;-2.8301,8.5622,0;-.5,-.866,0;2.5359,14.1244,0;2.4019,11.8923,0;1.7679,8.7942,0;-2.4641,7.1962,0;-1.4641,8.9282,0;2.0359,13.2583,0;3,6.9282,0;2.5,6.0622,0;3.5,7.7942,0;2,5.1962,0;4,8.6603,0;1.5,4.3301,0;3.134,9.1603,0;1,3.4641,0;1.4019,10.1603,0;0,1.7321,0;-1.9641,8.0622,0;1.5359,12.3923,0;2.268,9.6603,0;.5,2.5981,0;.5359,10.6603,0;1.0359,11.5263,0;-.5,.866,0;1,0,0;-2.4641,5.4641,0;-1.4641,10.6603,0;-3.6962,8.0622,0;-3.9641,6.3301,0;-2.8301,9.5622,0;1.366,2.0981,0;.1699,12.0263,0;.0359,9.7942,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.9689,13.8744,0;2.1029,14.3744,0;2.7859,14.5574,0;2.1519,11.4593,0;2.6519,12.3253,0;2.8349,11.6423,0;2.201,8.5442,0;1.3349,9.0442,0;1.5179,8.3612,0;-2.0311,6.9462,0;-2.8971,7.4462,0;-1.8971,9.1782,0;-1.0311,8.6782,0;1.6029,13.5083,0;2.4689,13.0083,0;2.567,7.1782,0;3.433,6.6782,0;2.933,5.8122,0;2.067,6.3122,0;3.067,8.0442,0;3.933,7.5442,0;2.433,4.9462,0;1.567,5.4462,0;4.433,8.4103,0;4.25,9.0933,0;1.933,4.0801,0;1.067,4.5801,0;3.384,9.5933,0;2.884,8.7272,0;1.433,3.2141,0;.567,3.7141,0;1.6519,10.5933,0;1.1519,9.7272,0;-.433,1.9821,0;.433,1.4821,0;-1.5311,7.8122,0;1.1029,12.6423,0;2.518,10.0933,0;.067,2.8481,0;.1029,10.9103,0;1.4689,11.2763,0;-1,.866,0;-4.2141,5.8971,0;-3.2631,9.8122,0;1.799,2.3481,0;.1699,12.5263,0;

Duplicates ChEBI189386_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189386_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189386_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189386_s0.sdf

Formula	C₂₇H₄₉NO₉
MW	531.69
InChIKey	XRIPCOGRCJFLJK-WHQMFOBCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	28
Unbranched_Chain	8
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.69
logP	3.9057
PSA	170.46
MR	142.057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-501.0504
PM7_Total_Energy_ev	-6825.51041
PM7_Electronic_Energy_ev	-71764.25743
PM7_Dipole_Debye	5.31272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.875
PM7_LUMO_Energy_ev	0.288
PM7_COSMO_Area_square_ang	517.22
PM7_COSMO_Volue_cubic_ang	717.4
PM7_Electron_Affinity_ev	-0.288
PM7_Ionization_Energy_ev	9.875
PM7_Energy_Gap_ev	10.163
PM7_Global_Hardness_ev	5.0815
PM7_Global_Softness_ev	0.1967922857423989
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-1.270375
PM7_Electrophilicity_ev	2.2609113696743086
OPENEYE_Name	(2~{R})-2-[2-[(1~{S},3~{R},12~{R})-13-acetamido-12-hydroxy-1-[(1~{S},2~{R})-1-hydroxy-2-methyl-butyl]-3-methyl-tridecoxy]-2-oxo-ethyl]butanedioic acid
SMILES	C(=O)(C)NCC(CCCCCCCCC(C)CC(C(C(C)CC)O)OC(=O)CC(C(=O)O)CC(=O)O)O
Canonical_SMILES	CC[C@H]([C@@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCCCC[C@H](CNC(=O)C)O)C)O)C
InChI	1/C27H49NO9/c1-5-19(3)26(34)23(37-25(33)16-21(27(35)36)15-24(31)32)14-18(2)12-10-8-6-7-9-11-13-22(30)17-28-20(4)29/h18-19,21-23,26,30,34H,5-17H2,1-4H3,(H,28,29)(H,31,32)(H,35,36)/f/h28,31,35H
InChI_3D	1S/C27H49NO9/c1-5-19(3)26(34)23(37-25(33)16-21(27(35)36)15-24(31)32)14-18(2)12-10-8-6-7-9-11-13-22(30)17-28-20(4)29/h18-19,21-23,26,30,34H,5-17H2,1-4H3,(H,28,29)(H,31,32)(H,35,36)/t18-,19-,21-,22-,23+,26+/m1/s1
AuxInfo	1/1/N:6,8,7,5,11,12,13,14,15,16,17,18,19,20,9,10,21,24,23,1,22,25,26,2,3,27,4,28,29,35,30,33,31,36,32,34,37/E:(31,32)(35,36)/F:6,8,7,5,11,12,13,14,15,16,17,18,19,20,9,10,21,24,23,1,22,25,26,2,3,27,4,28,29,35,33,30,31,36,34,32,37/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;;s2;s3;s6;;s12;s12;s13;s14;s15;s16;s17;;;s4s9s10;s7s11;s8s18s20;s19s21;s20;s23s26;s1s21;d1;d2;d3;d4;s2;s4;s25;s27;s3s26;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s33;s34;s35;s36;/rC:;-2.9641,6.3301,0;-.9641,9.7942,0;-2.8301,8.5622,0;-.5,-.866,0;2.5359,14.1244,0;2.4019,11.8923,0;1.7679,8.7942,0;-2.4641,7.1962,0;-1.4641,8.9282,0;2.0359,13.2583,0;3,6.9282,0;2.5,6.0622,0;3.5,7.7942,0;2,5.1962,0;4,8.6603,0;1.5,4.3301,0;3.134,9.1603,0;1,3.4641,0;1.4019,10.1603,0;0,1.7321,0;-1.9641,8.0622,0;1.5359,12.3923,0;2.268,9.6603,0;.5,2.5981,0;.5359,10.6603,0;1.0359,11.5263,0;-.5,.866,0;1,0,0;-2.4641,5.4641,0;-1.4641,10.6603,0;-3.6962,8.0622,0;-3.9641,6.3301,0;-2.8301,9.5622,0;1.366,2.0981,0;.1699,12.0263,0;.0359,9.7942,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.9689,13.8744,0;2.1029,14.3744,0;2.7859,14.5574,0;2.1519,11.4593,0;2.6519,12.3253,0;2.8349,11.6423,0;2.201,8.5442,0;1.3349,9.0442,0;1.5179,8.3612,0;-2.0311,6.9462,0;-2.8971,7.4462,0;-1.8971,9.1782,0;-1.0311,8.6782,0;1.6029,13.5083,0;2.4689,13.0083,0;2.567,7.1782,0;3.433,6.6782,0;2.933,5.8122,0;2.067,6.3122,0;3.067,8.0442,0;3.933,7.5442,0;2.433,4.9462,0;1.567,5.4462,0;4.433,8.4103,0;4.25,9.0933,0;1.933,4.0801,0;1.067,4.5801,0;3.384,9.5933,0;2.884,8.7272,0;1.433,3.2141,0;.567,3.7141,0;1.6519,10.5933,0;1.1519,9.7272,0;-.433,1.9821,0;.433,1.4821,0;-1.5311,7.8122,0;1.1029,12.6423,0;2.518,10.0933,0;.067,2.8481,0;.1029,10.9103,0;1.4689,11.2763,0;-1,.866,0;-4.2141,5.8971,0;-3.2631,9.8122,0;1.799,2.3481,0;.1699,12.5263,0;
Duplicates	ChEBI189386_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189386_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189386_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189386_s0.sdf