CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177634_s0 (93897)

Formula C₃₅H₆₆O₈

MW 614.9

InChIKey IRCFRVYGUCFTPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 109

Rotat_Bonds 35

Unbranched_Chain 12

Chiral_Centers 7

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 3

XLogP3 0

XLogP 7.28

logP 6.0157

PSA 147.68

MR 176.027

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -469.42788

PM7_Total_Energy_ev -7555.45265

PM7_Electronic_Energy_ev -89049.43148

PM7_Dipole_Debye 3.85769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.277

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 616.46

PM7_COSMO_Volue_cubic_ang 862.95

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 10.277

PM7_Energy_Gap_ev 9.529

PM7_Global_Hardness_ev 4.7645

PM7_Global_Softness_ev 0.209885612341274

PM7_Chemical_Potential_ev -5.5125

PM7_Electronigativity_ev 5.5125

PM7_Back_Donation_Energy_ev -1.191125

PM7_Electrophilicity_ev 3.188965919823696

OPENEYE_Name (2~{R})-4-[(2~{R},8~{S},13~{S},14~{R},17~{R},18~{S})-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CC(CCCCCC(CCCCC(C(CCC(C(CCCCCCCCCCCC)O)O)O)O)O)O

Canonical_SMILES CCCCCCCCCCCC[C@@H]([C@@H](CC[C@H]([C@H](CCCC[C@H](CCCCC[C@H](CC1=C[C@H](OC1=O)C)O)O)O)O)O)O

InChI 1/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3

InChI_3D 1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29+,30-,31+,32+,33-,34-/m1/s1

AuxInfo 1/0/N:6,5,8,9,10,11,12,13,14,15,16,17,20,19,18,21,22,24,25,23,26,27,28,29,1,7,4,2,31,30,32,33,34,35,3,39,38,40,41,42,43,36,37/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s4;;s2;s6;s8;s9;s10;s11;s12;s13;s14;s15;;s16;s17;s17;;s21;s19;s20;s21;s18;s22;;s28;s7s23;s24s25;s26;s27;s28s32;s29s33;d3;s3s4;s30;s31;s32;s33;s34;s35;s1;s4;s5;s5;s5;s6;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;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s38;s39;s40;s41;s42;s43;/rC:;-1.0015,0,0;-1.308,.9518,0;.3118,.9518,0;1.1884,2.4664,0;-18.6669,-24.2473,0;-1.5903,-.8082,0;-18.078,-23.4391,0;-17.4892,-22.6309,0;-16.9003,-21.8226,0;-16.3115,-21.0144,0;-15.7227,-20.2061,0;-15.1338,-19.3979,0;-14.545,-18.5896,0;-13.9561,-17.7814,0;-13.3673,-16.9731,0;-3.9457,-4.0412,0;-12.7784,-16.1649,0;-3.3569,-3.233,0;-4.5346,-4.8495,0;-6.89,-8.0824,0;-7.4788,-8.8907,0;-2.768,-2.4247,0;-5.1234,-5.6577,0;-6.3011,-7.2742,0;-12.1896,-15.3567,0;-8.0677,-9.6989,0;-10.423,-12.9319,0;-9.8342,-12.1237,0;-2.1792,-1.6165,0;-5.7123,-6.466,0;-11.6007,-14.5484,0;-8.6565,-10.5072,0;-11.0119,-13.7402,0;-9.2453,-11.3154,0;-2.2592,1.2604,0;-.5007,1.5426,0;-1.3709,-2.2053,0;-4.904,-7.0548,0;-12.409,-13.9596,0;-7.8483,-11.096,0;-10.2036,-14.329,0;-10.0536,-10.7266,0;.2934,-.4049,0;.7682,.7476,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-18.2628,-24.5418,0;-19.071,-23.9529,0;-18.9613,-24.6515,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-18.4822,-23.1447,0;-17.6739,-23.7335,0;-17.8933,-22.3364,0;-17.0851,-22.9253,0;-17.3045,-21.5282,0;-16.4962,-22.117,0;-16.7156,-20.7199,0;-15.9074,-21.3088,0;-16.1268,-19.9117,0;-15.3185,-20.5005,0;-15.5379,-19.1035,0;-14.7297,-19.6923,0;-14.9491,-18.2952,0;-14.1408,-18.8841,0;-14.3602,-17.487,0;-13.552,-18.0758,0;-13.7714,-16.6787,0;-12.9631,-17.2676,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-13.1825,-15.8705,0;-12.3743,-16.4593,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-7.0747,-9.1851,0;-7.8829,-8.5963,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-12.5937,-15.0622,0;-11.7855,-15.6511,0;-7.6635,-9.9934,0;-8.4718,-9.4045,0;-10.0189,-13.2263,0;-10.8272,-12.6375,0;-10.2383,-11.8293,0;-9.4301,-12.4181,0;-2.5833,-1.3221,0;-6.1164,-6.1715,0;-11.1966,-14.8428,0;-9.0606,-10.2128,0;-11.416,-13.4457,0;-8.8412,-11.6099,0;-.9139,-2.0026,0;-4.447,-6.852,0;-12.866,-14.1623,0;-7.3912,-10.8933,0;-9.7466,-14.1262,0;-10.5106,-10.9294,0;

Duplicates ChEBI177634_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177634_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177634_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177634_s0.sdf

Formula	C₃₅H₆₆O₈
MW	614.9
InChIKey	IRCFRVYGUCFTPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	109
Rotat_Bonds	35
Unbranched_Chain	12
Chiral_Centers	7
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	3
XLogP3	0
XLogP	7.28
logP	6.0157
PSA	147.68
MR	176.027
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-469.42788
PM7_Total_Energy_ev	-7555.45265
PM7_Electronic_Energy_ev	-89049.43148
PM7_Dipole_Debye	3.85769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.277
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	616.46
PM7_COSMO_Volue_cubic_ang	862.95
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	10.277
PM7_Energy_Gap_ev	9.529
PM7_Global_Hardness_ev	4.7645
PM7_Global_Softness_ev	0.209885612341274
PM7_Chemical_Potential_ev	-5.5125
PM7_Electronigativity_ev	5.5125
PM7_Back_Donation_Energy_ev	-1.191125
PM7_Electrophilicity_ev	3.188965919823696
OPENEYE_Name	(2~{R})-4-[(2~{R},8~{S},13~{S},14~{R},17~{R},18~{S})-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CC(CCCCCC(CCCCC(C(CCC(C(CCCCCCCCCCCC)O)O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCC[C@@H]([C@@H](CC[C@H]([C@H](CCCC[C@H](CCCCC[C@H](CC1=C[C@H](OC1=O)C)O)O)O)O)O)O
InChI	1/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3
InChI_3D	1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29+,30-,31+,32+,33-,34-/m1/s1
AuxInfo	1/0/N:6,5,8,9,10,11,12,13,14,15,16,17,20,19,18,21,22,24,25,23,26,27,28,29,1,7,4,2,31,30,32,33,34,35,3,39,38,40,41,42,43,36,37/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s4;;s2;s6;s8;s9;s10;s11;s12;s13;s14;s15;;s16;s17;s17;;s21;s19;s20;s21;s18;s22;;s28;s7s23;s24s25;s26;s27;s28s32;s29s33;d3;s3s4;s30;s31;s32;s33;s34;s35;s1;s4;s5;s5;s5;s6;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;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s38;s39;s40;s41;s42;s43;/rC:;-1.0015,0,0;-1.308,.9518,0;.3118,.9518,0;1.1884,2.4664,0;-18.6669,-24.2473,0;-1.5903,-.8082,0;-18.078,-23.4391,0;-17.4892,-22.6309,0;-16.9003,-21.8226,0;-16.3115,-21.0144,0;-15.7227,-20.2061,0;-15.1338,-19.3979,0;-14.545,-18.5896,0;-13.9561,-17.7814,0;-13.3673,-16.9731,0;-3.9457,-4.0412,0;-12.7784,-16.1649,0;-3.3569,-3.233,0;-4.5346,-4.8495,0;-6.89,-8.0824,0;-7.4788,-8.8907,0;-2.768,-2.4247,0;-5.1234,-5.6577,0;-6.3011,-7.2742,0;-12.1896,-15.3567,0;-8.0677,-9.6989,0;-10.423,-12.9319,0;-9.8342,-12.1237,0;-2.1792,-1.6165,0;-5.7123,-6.466,0;-11.6007,-14.5484,0;-8.6565,-10.5072,0;-11.0119,-13.7402,0;-9.2453,-11.3154,0;-2.2592,1.2604,0;-.5007,1.5426,0;-1.3709,-2.2053,0;-4.904,-7.0548,0;-12.409,-13.9596,0;-7.8483,-11.096,0;-10.2036,-14.329,0;-10.0536,-10.7266,0;.2934,-.4049,0;.7682,.7476,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-18.2628,-24.5418,0;-19.071,-23.9529,0;-18.9613,-24.6515,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-18.4822,-23.1447,0;-17.6739,-23.7335,0;-17.8933,-22.3364,0;-17.0851,-22.9253,0;-17.3045,-21.5282,0;-16.4962,-22.117,0;-16.7156,-20.7199,0;-15.9074,-21.3088,0;-16.1268,-19.9117,0;-15.3185,-20.5005,0;-15.5379,-19.1035,0;-14.7297,-19.6923,0;-14.9491,-18.2952,0;-14.1408,-18.8841,0;-14.3602,-17.487,0;-13.552,-18.0758,0;-13.7714,-16.6787,0;-12.9631,-17.2676,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-13.1825,-15.8705,0;-12.3743,-16.4593,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-7.0747,-9.1851,0;-7.8829,-8.5963,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-12.5937,-15.0622,0;-11.7855,-15.6511,0;-7.6635,-9.9934,0;-8.4718,-9.4045,0;-10.0189,-13.2263,0;-10.8272,-12.6375,0;-10.2383,-11.8293,0;-9.4301,-12.4181,0;-2.5833,-1.3221,0;-6.1164,-6.1715,0;-11.1966,-14.8428,0;-9.0606,-10.2128,0;-11.416,-13.4457,0;-8.8412,-11.6099,0;-.9139,-2.0026,0;-4.447,-6.852,0;-12.866,-14.1623,0;-7.3912,-10.8933,0;-9.7466,-14.1262,0;-10.5106,-10.9294,0;
Duplicates	ChEBI177634_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177634_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177634_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177634_s0.sdf