CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190797_s0 (104686)

Formula C₃₅H₆₄O₇

MW 596.89

InChIKey FGLYVGRJXTUDRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 107

Rotat_Bonds 29

Unbranched_Chain 12

Chiral_Centers 7

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.54

logP 7.3494

PSA 113.29

MR 172.186

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.88027

PM7_Total_Energy_ev -7233.25369

PM7_Electronic_Energy_ev -86971.9775

PM7_Dipole_Debye 3.41846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev 0.709

PM7_COSMO_Area_square_ang 592.06

PM7_COSMO_Volue_cubic_ang 847.39

PM7_Electron_Affinity_ev -0.709

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 10.238

PM7_Global_Hardness_ev 5.119

PM7_Global_Softness_ev 0.19535065442469232

PM7_Chemical_Potential_ev -4.41

PM7_Electronigativity_ev 4.41

PM7_Back_Donation_Energy_ev -1.27975

PM7_Electrophilicity_ev 1.8995995311584293

OPENEYE_Name (3~{R},5~{R})-3-acetonyl-5-[(5~{R},11~{S})-5,11-dihydroxy-11-[(2~{S},5~{S})-5-[(1~{S})-1-hydroxytridecyl]tetrahydrofuran-2-yl]undecyl]tetrahydrofuran-2-one

SMILES C1(=O)C(CC(O1)CCCCC(CCCCCC(C2CCC(O2)C(CCCCCCCCCCCC)O)O)O)CC(=O)C

Canonical_SMILES CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCC[C@H](CCCC[C@@H]1C[C@@H](C(=O)O1)CC(=O)C)O)O)O

InChI 1/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3

InChI_3D 1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3/t28-,29+,30+,31-,32-,33-,34-/m0/s1

AuxInfo 1/0/N:11,10,14,16,18,19,20,21,22,23,24,25,28,26,27,17,15,32,31,13,29,30,3,4,12,5,2,6,35,9,33,34,7,8,1,37,42,40,41,36,38,39/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s3;s4;s5;s2;;s2s6;s9;s11;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;;s24;s25;s25;s26;s27;s17;s28;s7s29;s8s30;s31s32;d1;d2;s1s9;s7s8;s33;s34;s35;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;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;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s40;s41;s42;/rC:-1.308,.9518,0;-.7164,-2.7352,0;8.3875,13.5877,0;7.386,13.5877,0;;-1.0015,0,0;8.694,12.6359,0;7.0742,12.6359,0;.3118,.9518,0;.1968,-3.1427,0;21.2587,18.221,0;-.8201,-1.7406,0;1.1884,2.4664,0;20.3449,17.8148,0;1.6893,3.3319,0;19.4311,17.4086,0;2.1903,4.1974,0;18.5173,17.0025,0;17.6035,16.5963,0;16.6897,16.1901,0;15.7759,15.7839,0;14.8621,15.3777,0;13.9483,14.9715,0;13.0345,14.5653,0;4.6949,8.5249,0;12.1208,14.1592,0;5.1958,9.3904,0;4.1939,7.6594,0;11.207,13.753,0;5.6967,10.2558,0;2.6912,5.0629,0;3.693,6.7939,0;10.2932,13.3468,0;6.1976,11.1213,0;3.1921,5.9284,0;-2.2592,1.2604,0;-1.526,-3.3223,0;-.5007,1.5426,0;7.8867,12.0451,0;10.6994,12.433,0;5.3321,11.6223,0;2.3266,6.4293,0;8.3357,14.0851,0;8.8768,13.6908,0;6.8971,13.6925,0;7.4387,14.085,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;8.9447,12.2033,0;6.6178,12.8401,0;.7682,.7476,0;-.007,-3.5993,0;.4005,-2.6861,0;.6533,-3.3465,0;21.4617,17.7641,0;21.0556,18.6779,0;21.7155,18.4241,0;-1.3174,-1.7924,0;-.3228,-1.6887,0;.7557,2.7169,0;1.6212,2.216,0;20.1418,18.2717,0;20.548,17.3579,0;1.2566,3.5824,0;2.1221,3.0814,0;19.228,17.8655,0;19.6342,16.9518,0;1.7575,4.4479,0;2.623,3.9469,0;18.3142,17.4594,0;18.7204,16.5456,0;17.4004,17.0532,0;17.8066,16.1394,0;16.4866,16.647,0;16.8928,15.7332,0;15.5728,16.2408,0;15.979,15.327,0;14.659,15.8346,0;15.0652,14.9208,0;13.7452,15.4284,0;14.1514,14.5146,0;12.8315,15.0222,0;13.2376,14.1084,0;5.1276,8.2744,0;4.2621,8.7753,0;11.9177,14.616,0;12.3238,13.7023,0;4.763,9.6408,0;5.6285,9.1399,0;4.6267,7.4089,0;3.7612,7.9098,0;11.0039,14.2099,0;11.4101,13.2961,0;5.264,10.5063,0;6.1295,10.0054,0;2.2584,5.3134,0;3.1239,4.8124,0;4.1258,6.5434,0;3.2603,7.0443,0;10.0901,13.8037,0;6.6304,10.8709,0;3.6248,5.6779,0;10.4052,12.0287,0;5.3327,12.1223,0;1.8933,6.1798,0;

Duplicates ChEBI190797_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190797_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190797_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190797_s0.sdf

Formula	C₃₅H₆₄O₇
MW	596.89
InChIKey	FGLYVGRJXTUDRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	107
Rotat_Bonds	29
Unbranched_Chain	12
Chiral_Centers	7
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.54
logP	7.3494
PSA	113.29
MR	172.186
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.88027
PM7_Total_Energy_ev	-7233.25369
PM7_Electronic_Energy_ev	-86971.9775
PM7_Dipole_Debye	3.41846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	0.709
PM7_COSMO_Area_square_ang	592.06
PM7_COSMO_Volue_cubic_ang	847.39
PM7_Electron_Affinity_ev	-0.709
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	10.238
PM7_Global_Hardness_ev	5.119
PM7_Global_Softness_ev	0.19535065442469232
PM7_Chemical_Potential_ev	-4.41
PM7_Electronigativity_ev	4.41
PM7_Back_Donation_Energy_ev	-1.27975
PM7_Electrophilicity_ev	1.8995995311584293
OPENEYE_Name	(3~{R},5~{R})-3-acetonyl-5-[(5~{R},11~{S})-5,11-dihydroxy-11-[(2~{S},5~{S})-5-[(1~{S})-1-hydroxytridecyl]tetrahydrofuran-2-yl]undecyl]tetrahydrofuran-2-one
SMILES	C1(=O)C(CC(O1)CCCCC(CCCCCC(C2CCC(O2)C(CCCCCCCCCCCC)O)O)O)CC(=O)C
Canonical_SMILES	CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCC[C@H](CCCC[C@@H]1C[C@@H](C(=O)O1)CC(=O)C)O)O)O
InChI	1/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3
InChI_3D	1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3/t28-,29+,30+,31-,32-,33-,34-/m0/s1
AuxInfo	1/0/N:11,10,14,16,18,19,20,21,22,23,24,25,28,26,27,17,15,32,31,13,29,30,3,4,12,5,2,6,35,9,33,34,7,8,1,37,42,40,41,36,38,39/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s3;s4;s5;s2;;s2s6;s9;s11;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;;s24;s25;s25;s26;s27;s17;s28;s7s29;s8s30;s31s32;d1;d2;s1s9;s7s8;s33;s34;s35;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;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;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s40;s41;s42;/rC:-1.308,.9518,0;-.7164,-2.7352,0;8.3875,13.5877,0;7.386,13.5877,0;;-1.0015,0,0;8.694,12.6359,0;7.0742,12.6359,0;.3118,.9518,0;.1968,-3.1427,0;21.2587,18.221,0;-.8201,-1.7406,0;1.1884,2.4664,0;20.3449,17.8148,0;1.6893,3.3319,0;19.4311,17.4086,0;2.1903,4.1974,0;18.5173,17.0025,0;17.6035,16.5963,0;16.6897,16.1901,0;15.7759,15.7839,0;14.8621,15.3777,0;13.9483,14.9715,0;13.0345,14.5653,0;4.6949,8.5249,0;12.1208,14.1592,0;5.1958,9.3904,0;4.1939,7.6594,0;11.207,13.753,0;5.6967,10.2558,0;2.6912,5.0629,0;3.693,6.7939,0;10.2932,13.3468,0;6.1976,11.1213,0;3.1921,5.9284,0;-2.2592,1.2604,0;-1.526,-3.3223,0;-.5007,1.5426,0;7.8867,12.0451,0;10.6994,12.433,0;5.3321,11.6223,0;2.3266,6.4293,0;8.3357,14.0851,0;8.8768,13.6908,0;6.8971,13.6925,0;7.4387,14.085,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;8.9447,12.2033,0;6.6178,12.8401,0;.7682,.7476,0;-.007,-3.5993,0;.4005,-2.6861,0;.6533,-3.3465,0;21.4617,17.7641,0;21.0556,18.6779,0;21.7155,18.4241,0;-1.3174,-1.7924,0;-.3228,-1.6887,0;.7557,2.7169,0;1.6212,2.216,0;20.1418,18.2717,0;20.548,17.3579,0;1.2566,3.5824,0;2.1221,3.0814,0;19.228,17.8655,0;19.6342,16.9518,0;1.7575,4.4479,0;2.623,3.9469,0;18.3142,17.4594,0;18.7204,16.5456,0;17.4004,17.0532,0;17.8066,16.1394,0;16.4866,16.647,0;16.8928,15.7332,0;15.5728,16.2408,0;15.979,15.327,0;14.659,15.8346,0;15.0652,14.9208,0;13.7452,15.4284,0;14.1514,14.5146,0;12.8315,15.0222,0;13.2376,14.1084,0;5.1276,8.2744,0;4.2621,8.7753,0;11.9177,14.616,0;12.3238,13.7023,0;4.763,9.6408,0;5.6285,9.1399,0;4.6267,7.4089,0;3.7612,7.9098,0;11.0039,14.2099,0;11.4101,13.2961,0;5.264,10.5063,0;6.1295,10.0054,0;2.2584,5.3134,0;3.1239,4.8124,0;4.1258,6.5434,0;3.2603,7.0443,0;10.0901,13.8037,0;6.6304,10.8709,0;3.6248,5.6779,0;10.4052,12.0287,0;5.3327,12.1223,0;1.8933,6.1798,0;
Duplicates	ChEBI190797_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190797_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190797_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190797_s0.sdf