CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180735_s0 (96520)

Formula C₃₈H₆₂O₉

MW 662.9

InChIKey JYKQEJLWLRMCRC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 114

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 15

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.82

logP 4.7454

PSA 127.07

MR 180.256

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.17202

PM7_Total_Energy_ev -8161.90261

PM7_Electronic_Energy_ev -98023.31869

PM7_Dipole_Debye 3.70002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev 0.895

PM7_COSMO_Area_square_ang 632.44

PM7_COSMO_Volue_cubic_ang 848.82

PM7_Electron_Affinity_ev -0.895

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 10.49

PM7_Global_Hardness_ev 5.245

PM7_Global_Softness_ev 0.19065776930409914

PM7_Chemical_Potential_ev -4.35

PM7_Electronigativity_ev 4.35

PM7_Back_Donation_Energy_ev -1.31125

PM7_Electrophilicity_ev 1.803860819828408

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[[(1~{S},4~{S},5~{R},8~{R},9~{R},12~{R},13~{R},16~{S},19~{R})-19-methoxy-8-[(~{E},1~{R})-5-methoxy-1,5-dimethyl-hex-3-enyl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-2-en-16-yl]oxy]tetrahydropyran-3,4,5-triol

SMILES C1=CC23C(CCC(C2(C)C)OC4C(C(C(C(O4)CO)O)O)O)C5(C1C6(CCC(C6(CC5)C)C(C)CC=CC(C)(C)OC)C)C(O3)OC

Canonical_SMILES CO[C@@H]1O[C@]23[C@@H]([C@@]41CC[C@]1([C@]([C@@H]4C=C2)(C)CC[C@@H]1[C@@H](C/C=C/C(OC)(C)C)C)C)CC[C@@H](C3(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C38H62O9/c1-22(11-10-16-33(2,3)44-9)23-14-17-36(7)25-15-18-38-26(37(25,32(43-8)47-38)20-19-35(23,36)6)12-13-27(34(38,4)5)46-31-30(42)29(41)28(40)24(21-39)45-31/h10,15-16,18,22-32,39-42H,11-14,17,19-21H2,1-9H3

InChI_3D 1S/C38H62O9/c1-22(11-10-16-33(2,3)44-9)23-14-17-36(7)25-15-18-38-26(37(25,32(43-8)47-38)20-19-35(23,36)6)12-13-27(34(38,4)5)46-31-30(42)29(41)28(40)24(21-39)45-31/h10,15-16,18,22-32,39-42H,11-14,17,19-21H2,1-9H3/b16-10+/t22-,23-,24-,25+,26-,27+,28-,29+,30-,31+,32-,35-,36-,37-,38+/m1/s1

AuxInfo 1/0/N:30,31,32,28,29,27,26,33,34,3,35,5,7,6,1,4,9,2,10,8,36,37,13,18,11,12,14,16,15,17,19,20,38,25,24,23,22,21,44,42,41,43,46,47,39,45,40/E:(2,3)(4,5)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;s5;;s6;s8;s1;s5;s6;s7;;s15;s15;s16;s17;;s2s12;s8s11s12s20;s9s11;s10s13s23;s14s21;s23;s24;s25;s25;;;;;;s3;s18;s13s30s35;s4s31s32;s18s19;s20s21;s15;s16;s17;s36;s14s19;s20s33;s34s38;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s41;s42;s43;s44;/rC:3.3028,6.3725,0;2.4348,5.876,0;9.1568,5.6616,0;8.6534,4.7975,0;3.291,3.3726,0;6.2415,7.4437,0;2.423,2.876,0;5.0269,4.3657,0;5.2466,7.3431,0;5.8949,4.8623,0;4.1668,5.8691,0;3.2949,4.3726,0;6.6446,6.5285,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9588,5.8481,0;2.4308,4.876,0;4.1629,4.8691,0;5.0348,6.3657,0;5.8989,5.8623,0;1.5629,4.3794,0;5.0309,5.3657,0;7.4947,5.1443,0;-.1617,4.0823,0;1.2245,5.3204,0;9.0316,7.8942,0;10.018,4.4261,0;8.282,3.433,0;3.9696,8.5981,0;10.1431,2.1936,0;8.6602,6.5296,0;-1.2132,2.441,0;8.1636,7.3976,0;9.15,3.9296,0;0,2.0104,0;2.9647,5.9565,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.5589,3.3794,0;1.2132,2.441,0;3.9657,7.5981,0;9.6466,3.0616,0;3.3047,6.8725,0;2.0028,6.1277,0;9.6568,5.6596,0;8.1534,4.7995,0;3.7837,3.4575,0;3.4601,2.9021,0;6.1395,7.9331,0;6.7176,7.5963,0;2.7429,2.4917,0;2.1001,2.4942,0;5.3468,3.9815,0;4.704,3.984,0;4.7495,7.3973,0;5.2485,7.8431,0;6.3877,4.9472,0;6.0641,4.3918,0;3.7328,5.6208,0;3.2969,4.8726,0;6.9369,6.1229,0;1.0669,3.4681,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.4563,5.8984,0;5.5309,5.3638,0;4.5309,5.3677,0;5.0289,4.8657,0;7.6999,5.6002,0;7.2896,4.6883,0;7.9507,4.9391,0;-.0768,3.5895,0;-.2466,4.575,0;-.6545,3.9974,0;.754,5.1512,0;1.6951,5.4896,0;1.0554,5.7909,0;8.7833,8.3281,0;9.4656,8.1425,0;9.2799,7.4602,0;10.2662,3.9922,0;9.7697,4.8601,0;10.4519,4.6744,0;8.5303,2.999,0;8.0337,3.867,0;7.848,3.1847,0;3.4696,8.6001,0;4.4696,8.5961,0;3.9716,9.0981,0;10.5771,2.4419,0;9.7092,1.9453,0;10.3914,1.7596,0;8.2262,6.2813,0;9.0942,6.7779,0;-1.6824,2.2682,0;-.744,2.6139,0;7.9153,7.8316,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.0517,3.4643,0;

Duplicates ChEBI180735_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180735_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180735_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180735_s0.sdf

Formula	C₃₈H₆₂O₉
MW	662.9
InChIKey	JYKQEJLWLRMCRC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	114
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	15
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.82
logP	4.7454
PSA	127.07
MR	180.256
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.17202
PM7_Total_Energy_ev	-8161.90261
PM7_Electronic_Energy_ev	-98023.31869
PM7_Dipole_Debye	3.70002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	0.895
PM7_COSMO_Area_square_ang	632.44
PM7_COSMO_Volue_cubic_ang	848.82
PM7_Electron_Affinity_ev	-0.895
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	10.49
PM7_Global_Hardness_ev	5.245
PM7_Global_Softness_ev	0.19065776930409914
PM7_Chemical_Potential_ev	-4.35
PM7_Electronigativity_ev	4.35
PM7_Back_Donation_Energy_ev	-1.31125
PM7_Electrophilicity_ev	1.803860819828408
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[[(1~{S},4~{S},5~{R},8~{R},9~{R},12~{R},13~{R},16~{S},19~{R})-19-methoxy-8-[(~{E},1~{R})-5-methoxy-1,5-dimethyl-hex-3-enyl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-2-en-16-yl]oxy]tetrahydropyran-3,4,5-triol
SMILES	C1=CC23C(CCC(C2(C)C)OC4C(C(C(C(O4)CO)O)O)O)C5(C1C6(CCC(C6(CC5)C)C(C)CC=CC(C)(C)OC)C)C(O3)OC
Canonical_SMILES	CO[C@@H]1O[C@]23[C@@H]([C@@]41CC[C@]1([C@]([C@@H]4C=C2)(C)CC[C@@H]1[C@@H](C/C=C/C(OC)(C)C)C)C)CC[C@@H](C3(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C38H62O9/c1-22(11-10-16-33(2,3)44-9)23-14-17-36(7)25-15-18-38-26(37(25,32(43-8)47-38)20-19-35(23,36)6)12-13-27(34(38,4)5)46-31-30(42)29(41)28(40)24(21-39)45-31/h10,15-16,18,22-32,39-42H,11-14,17,19-21H2,1-9H3
InChI_3D	1S/C38H62O9/c1-22(11-10-16-33(2,3)44-9)23-14-17-36(7)25-15-18-38-26(37(25,32(43-8)47-38)20-19-35(23,36)6)12-13-27(34(38,4)5)46-31-30(42)29(41)28(40)24(21-39)45-31/h10,15-16,18,22-32,39-42H,11-14,17,19-21H2,1-9H3/b16-10+/t22-,23-,24-,25+,26-,27+,28-,29+,30-,31+,32-,35-,36-,37-,38+/m1/s1
AuxInfo	1/0/N:30,31,32,28,29,27,26,33,34,3,35,5,7,6,1,4,9,2,10,8,36,37,13,18,11,12,14,16,15,17,19,20,38,25,24,23,22,21,44,42,41,43,46,47,39,45,40/E:(2,3)(4,5)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;s5;;s6;s8;s1;s5;s6;s7;;s15;s15;s16;s17;;s2s12;s8s11s12s20;s9s11;s10s13s23;s14s21;s23;s24;s25;s25;;;;;;s3;s18;s13s30s35;s4s31s32;s18s19;s20s21;s15;s16;s17;s36;s14s19;s20s33;s34s38;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s41;s42;s43;s44;/rC:3.3028,6.3725,0;2.4348,5.876,0;9.1568,5.6616,0;8.6534,4.7975,0;3.291,3.3726,0;6.2415,7.4437,0;2.423,2.876,0;5.0269,4.3657,0;5.2466,7.3431,0;5.8949,4.8623,0;4.1668,5.8691,0;3.2949,4.3726,0;6.6446,6.5285,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9588,5.8481,0;2.4308,4.876,0;4.1629,4.8691,0;5.0348,6.3657,0;5.8989,5.8623,0;1.5629,4.3794,0;5.0309,5.3657,0;7.4947,5.1443,0;-.1617,4.0823,0;1.2245,5.3204,0;9.0316,7.8942,0;10.018,4.4261,0;8.282,3.433,0;3.9696,8.5981,0;10.1431,2.1936,0;8.6602,6.5296,0;-1.2132,2.441,0;8.1636,7.3976,0;9.15,3.9296,0;0,2.0104,0;2.9647,5.9565,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.5589,3.3794,0;1.2132,2.441,0;3.9657,7.5981,0;9.6466,3.0616,0;3.3047,6.8725,0;2.0028,6.1277,0;9.6568,5.6596,0;8.1534,4.7995,0;3.7837,3.4575,0;3.4601,2.9021,0;6.1395,7.9331,0;6.7176,7.5963,0;2.7429,2.4917,0;2.1001,2.4942,0;5.3468,3.9815,0;4.704,3.984,0;4.7495,7.3973,0;5.2485,7.8431,0;6.3877,4.9472,0;6.0641,4.3918,0;3.7328,5.6208,0;3.2969,4.8726,0;6.9369,6.1229,0;1.0669,3.4681,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.4563,5.8984,0;5.5309,5.3638,0;4.5309,5.3677,0;5.0289,4.8657,0;7.6999,5.6002,0;7.2896,4.6883,0;7.9507,4.9391,0;-.0768,3.5895,0;-.2466,4.575,0;-.6545,3.9974,0;.754,5.1512,0;1.6951,5.4896,0;1.0554,5.7909,0;8.7833,8.3281,0;9.4656,8.1425,0;9.2799,7.4602,0;10.2662,3.9922,0;9.7697,4.8601,0;10.4519,4.6744,0;8.5303,2.999,0;8.0337,3.867,0;7.848,3.1847,0;3.4696,8.6001,0;4.4696,8.5961,0;3.9716,9.0981,0;10.5771,2.4419,0;9.7092,1.9453,0;10.3914,1.7596,0;8.2262,6.2813,0;9.0942,6.7779,0;-1.6824,2.2682,0;-.744,2.6139,0;7.9153,7.8316,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.0517,3.4643,0;
Duplicates	ChEBI180735_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180735_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180735_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180735_s0.sdf