CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189089_s0 (103341)

Formula C₂₅H₄₈O₂

MW 380.65

InChIKey FLVQHDPEFVLJND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 20

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 10.45

logP 8.5139

PSA 26.3

MR 121.46

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.71656

PM7_Total_Energy_ev -4312.27463

PM7_Electronic_Energy_ev -33750.19321

PM7_Dipole_Debye 4.78398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.616

PM7_LUMO_Energy_ev 0.994

PM7_COSMO_Area_square_ang 534.22

PM7_COSMO_Volue_cubic_ang 562.12

PM7_Electron_Affinity_ev -0.994

PM7_Ionization_Energy_ev 10.616

PM7_Energy_Gap_ev 11.61

PM7_Global_Hardness_ev 5.805

PM7_Global_Softness_ev 0.17226528854435832

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -1.45125

PM7_Electrophilicity_ev 1.9936021533161068

OPENEYE_Name (5~{S})-5-henicosyltetrahydrofuran-2-one

SMILES C1(=O)CCC(O1)CCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1

InChI 1/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-23-25(26)27-24/h24H,2-23H2,1H3

InChI_3D 1S/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-23-25(26)27-24/h24H,2-23H2,1H3/t24-/m0/s1

AuxInfo 1/0/N:5,7,9,11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,10,8,6,3,2,4,1,26,27/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;d1;s1s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;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;s22;s23;s23;s24;s24;s25;s25;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;12.2084,19.7763,0;2.1899,2.4664,0;11.7074,18.9108,0;2.6908,3.3319,0;11.2065,18.0453,0;3.1918,4.1974,0;10.7056,17.1798,0;3.6927,5.0629,0;10.2047,16.3143,0;4.1936,5.9284,0;9.7037,15.4488,0;4.6945,6.7939,0;9.2028,14.5833,0;5.1954,7.6594,0;8.7019,13.7178,0;5.6964,8.5249,0;8.201,12.8523,0;6.1973,9.3904,0;7.7001,11.9868,0;6.6982,10.2558,0;7.1991,11.1213,0;-1.2577,1.2604,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;12.6411,19.5258,0;11.7756,20.0267,0;12.4588,20.209,0;1.7572,2.7169,0;2.6227,2.216,0;11.2747,19.1612,0;12.1402,18.6603,0;2.2581,3.5824,0;3.1236,3.0814,0;10.7738,18.2957,0;11.6393,17.7948,0;2.759,4.4479,0;3.6245,3.9469,0;10.2728,17.4302,0;11.1383,16.9293,0;3.2599,5.3134,0;4.1254,4.8124,0;9.7719,16.5648,0;10.6374,16.0638,0;3.7609,6.1788,0;4.6263,5.6779,0;9.271,15.6993,0;10.1365,15.1983,0;4.2618,7.0443,0;5.1273,6.5434,0;8.7701,14.8338,0;9.6356,14.3328,0;5.6282,7.4089,0;4.7627,7.9098,0;8.2691,13.9683,0;9.1346,13.4674,0;6.1291,8.2744,0;5.2636,8.7753,0;7.7682,13.1028,0;8.6337,12.6019,0;6.63,9.1399,0;5.7645,9.6408,0;7.2673,12.2373,0;8.1328,11.7364,0;7.131,10.0054,0;6.2655,10.5063,0;6.7664,11.3718,0;7.6319,10.8709,0;

Duplicates ChEBI189089_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189089_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189089_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189089_s0.sdf

Formula	C₂₅H₄₈O₂
MW	380.65
InChIKey	FLVQHDPEFVLJND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	20
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	10.45
logP	8.5139
PSA	26.3
MR	121.46
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.71656
PM7_Total_Energy_ev	-4312.27463
PM7_Electronic_Energy_ev	-33750.19321
PM7_Dipole_Debye	4.78398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.616
PM7_LUMO_Energy_ev	0.994
PM7_COSMO_Area_square_ang	534.22
PM7_COSMO_Volue_cubic_ang	562.12
PM7_Electron_Affinity_ev	-0.994
PM7_Ionization_Energy_ev	10.616
PM7_Energy_Gap_ev	11.61
PM7_Global_Hardness_ev	5.805
PM7_Global_Softness_ev	0.17226528854435832
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-1.45125
PM7_Electrophilicity_ev	1.9936021533161068
OPENEYE_Name	(5~{S})-5-henicosyltetrahydrofuran-2-one
SMILES	C1(=O)CCC(O1)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1
InChI	1/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-23-25(26)27-24/h24H,2-23H2,1H3
InChI_3D	1S/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-23-25(26)27-24/h24H,2-23H2,1H3/t24-/m0/s1
AuxInfo	1/0/N:5,7,9,11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,10,8,6,3,2,4,1,26,27/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;d1;s1s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;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;s22;s23;s23;s24;s24;s25;s25;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;12.2084,19.7763,0;2.1899,2.4664,0;11.7074,18.9108,0;2.6908,3.3319,0;11.2065,18.0453,0;3.1918,4.1974,0;10.7056,17.1798,0;3.6927,5.0629,0;10.2047,16.3143,0;4.1936,5.9284,0;9.7037,15.4488,0;4.6945,6.7939,0;9.2028,14.5833,0;5.1954,7.6594,0;8.7019,13.7178,0;5.6964,8.5249,0;8.201,12.8523,0;6.1973,9.3904,0;7.7001,11.9868,0;6.6982,10.2558,0;7.1991,11.1213,0;-1.2577,1.2604,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;12.6411,19.5258,0;11.7756,20.0267,0;12.4588,20.209,0;1.7572,2.7169,0;2.6227,2.216,0;11.2747,19.1612,0;12.1402,18.6603,0;2.2581,3.5824,0;3.1236,3.0814,0;10.7738,18.2957,0;11.6393,17.7948,0;2.759,4.4479,0;3.6245,3.9469,0;10.2728,17.4302,0;11.1383,16.9293,0;3.2599,5.3134,0;4.1254,4.8124,0;9.7719,16.5648,0;10.6374,16.0638,0;3.7609,6.1788,0;4.6263,5.6779,0;9.271,15.6993,0;10.1365,15.1983,0;4.2618,7.0443,0;5.1273,6.5434,0;8.7701,14.8338,0;9.6356,14.3328,0;5.6282,7.4089,0;4.7627,7.9098,0;8.2691,13.9683,0;9.1346,13.4674,0;6.1291,8.2744,0;5.2636,8.7753,0;7.7682,13.1028,0;8.6337,12.6019,0;6.63,9.1399,0;5.7645,9.6408,0;7.2673,12.2373,0;8.1328,11.7364,0;7.131,10.0054,0;6.2655,10.5063,0;6.7664,11.3718,0;7.6319,10.8709,0;
Duplicates	ChEBI189089_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189089_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189089_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189089_s0.sdf