CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186967 (101434)

Formula C₃₈H₆₀O₁₇

MW 788.88

InChIKey CANAPGLEBDTCAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 55

Number_Rings 7

Number_Bonds 121

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 21

ONatoms 17

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 0.18

logP -1.9105

PSA 274.75

MR 187.094

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -747.57108

PM7_Total_Energy_ev -10497.68771

PM7_Electronic_Energy_ev -137393.11884

PM7_Dipole_Debye 2.5208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev 0.24

PM7_COSMO_Area_square_ang 628.8

PM7_COSMO_Volue_cubic_ang 913.83

PM7_Electron_Affinity_ev -0.24

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 9.838

PM7_Global_Hardness_ev 4.919

PM7_Global_Softness_ev 0.20329335230737955

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -1.22975

PM7_Electrophilicity_ev 2.2253548485464525

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-13-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

SMILES C1(=C)CC23CCC4C(CCCC4(C2CCC1(C3)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O)C)(C(=O)OC7C(C(C(C(O7)CO)O)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3

InChI_3D 1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1

AuxInfo 1/0/N:2,34,36,35,5,7,6,11,9,10,8,4,37,38,12,1,24,25,26,13,14,18,19,20,15,16,17,22,21,23,28,27,29,3,33,31,32,30,51,52,46,47,48,43,44,45,50,49,39,40,41,42,54,53,55/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s6;s5;s7;s5;;s7;s6;;;;s15;s16;s17;s16;s15;s17;s18;s19;s20;s21;s22;s23;s1s8s12;s3s9s13;s4s10s12s14;s11s13s14;s24;s31;s33;s25;s26;d3;s24s28;s25s27;s26s29;s15;s16;s17;s18;s19;s20;s21;s22;s37;s38;s3s27;s23s28;s29s30;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:4.8458,2.5295,0;4.9374,3.5253,0;7.4764,-3.2569,0;5.6202,1.888,0;4.6914,-2.5325,0;3.6644,.323,0;6.6384,-.1953,0;3.3169,1.2658,0;5.695,-2.7061,0;6.289,.7528,0;4.3372,-1.5753,0;4.2889,.9809,0;5.9948,-.9716,0;4.6495,.1507,0;;9.1167,-6.0747,0;1.8241,5.0831,0;-.8675,.4975,0;9.7607,-5.3097,0;2.6902,5.5831,0;8.1311,-5.9052,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;9.4157,-4.3656,0;3.5592,5.0779,0;7.7861,-4.9611,0;.8675,1.5027,0;2.6872,3.578,0;3.9622,2.037,0;6.3445,-1.9223,0;5.2984,.9261,0;4.9912,-.7982,0;-1.4725,3.1448,0;7.8563,-1.0407,0;5.3341,-1.7375,0;11.1393,-4.0628,0;4.1594,6.7218,0;8.4603,-3.0781,0;0,2.0104,0;8.4266,-4.1865,0;3.5622,4.0728,0;1.1236,-1.3417,0;8.5219,-7.7205,0;.0995,4.786,0;-1.4629,-1.1481,0;10.8847,-6.651,0;1.5667,6.9248,0;6.4084,-6.213,0;1.8525,.6702,0;12.1242,-3.8898,0;4.5023,7.6611,0;7.1393,-4.1984,0;1.2132,2.441,0;3.3247,2.8075,0;5.3914,3.7346,0;4.529,3.8139,0;6.0713,1.6724,0;5.8895,2.3092,0;4.1994,-2.6216,0;4.6933,-3.0325,0;3.1723,.2346,0;3.6656,-.177,0;6.9619,-.5766,0;7.0703,.0568,0;2.9946,1.6481,0;2.8847,1.0144,0;5.526,-3.1766,0;6.1293,-2.9538,0;6.7811,.8412,0;6.2879,1.2528,0;4.0155,-1.1925,0;3.905,-1.8266,0;3.7971,.8905,0;4.3208,.4819,0;5.8216,-.5025,0;5.1418,.0633,0;-.321,-.3833,0;9.5498,-6.3246,0;1.654,5.5533,0;-1.36,.5838,0;10.1936,-5.0595,0;3.0123,5.9655,0;8.1327,-6.4052,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;9.417,-3.8656,0;4.0517,4.9916,0;7.3539,-5.2125,0;1.3597,1.4149,0;2.364,3.1965,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;7.6044,-.6088,0;8.1081,-1.4727,0;8.2882,-.7889,0;5.8038,-1.566,0;4.8645,-1.909,0;5.5056,-2.2072,0;11.2258,-4.5553,0;11.0528,-3.5704,0;3.6897,6.8933,0;4.6291,6.5503,0;.9521,-1.8113,0;8.8441,-8.1028,0;-.2204,5.1703,0;-1.9551,-1.2359,0;11.3772,-6.5645,0;1.7382,7.3945,0;6.2385,-6.6832,0;2.0239,1.1399,0;12.4454,-4.2731,0;4.1813,8.0445,0;

Duplicates ChEBI186967

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186967.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186967.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186967.sdf

Formula	C₃₈H₆₀O₁₇
MW	788.88
InChIKey	CANAPGLEBDTCAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	55
Number_Rings	7
Number_Bonds	121
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	21
ONatoms	17
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	0.18
logP	-1.9105
PSA	274.75
MR	187.094
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-747.57108
PM7_Total_Energy_ev	-10497.68771
PM7_Electronic_Energy_ev	-137393.11884
PM7_Dipole_Debye	2.5208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	0.24
PM7_COSMO_Area_square_ang	628.8
PM7_COSMO_Volue_cubic_ang	913.83
PM7_Electron_Affinity_ev	-0.24
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	9.838
PM7_Global_Hardness_ev	4.919
PM7_Global_Softness_ev	0.20329335230737955
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-1.22975
PM7_Electrophilicity_ev	2.2253548485464525
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-13-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
SMILES	C1(=C)CC23CCC4C(CCCC4(C2CCC1(C3)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O)C)(C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3
InChI_3D	1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1
AuxInfo	1/0/N:2,34,36,35,5,7,6,11,9,10,8,4,37,38,12,1,24,25,26,13,14,18,19,20,15,16,17,22,21,23,28,27,29,3,33,31,32,30,51,52,46,47,48,43,44,45,50,49,39,40,41,42,54,53,55/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s6;s5;s7;s5;;s7;s6;;;;s15;s16;s17;s16;s15;s17;s18;s19;s20;s21;s22;s23;s1s8s12;s3s9s13;s4s10s12s14;s11s13s14;s24;s31;s33;s25;s26;d3;s24s28;s25s27;s26s29;s15;s16;s17;s18;s19;s20;s21;s22;s37;s38;s3s27;s23s28;s29s30;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:4.8458,2.5295,0;4.9374,3.5253,0;7.4764,-3.2569,0;5.6202,1.888,0;4.6914,-2.5325,0;3.6644,.323,0;6.6384,-.1953,0;3.3169,1.2658,0;5.695,-2.7061,0;6.289,.7528,0;4.3372,-1.5753,0;4.2889,.9809,0;5.9948,-.9716,0;4.6495,.1507,0;;9.1167,-6.0747,0;1.8241,5.0831,0;-.8675,.4975,0;9.7607,-5.3097,0;2.6902,5.5831,0;8.1311,-5.9052,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;9.4157,-4.3656,0;3.5592,5.0779,0;7.7861,-4.9611,0;.8675,1.5027,0;2.6872,3.578,0;3.9622,2.037,0;6.3445,-1.9223,0;5.2984,.9261,0;4.9912,-.7982,0;-1.4725,3.1448,0;7.8563,-1.0407,0;5.3341,-1.7375,0;11.1393,-4.0628,0;4.1594,6.7218,0;8.4603,-3.0781,0;0,2.0104,0;8.4266,-4.1865,0;3.5622,4.0728,0;1.1236,-1.3417,0;8.5219,-7.7205,0;.0995,4.786,0;-1.4629,-1.1481,0;10.8847,-6.651,0;1.5667,6.9248,0;6.4084,-6.213,0;1.8525,.6702,0;12.1242,-3.8898,0;4.5023,7.6611,0;7.1393,-4.1984,0;1.2132,2.441,0;3.3247,2.8075,0;5.3914,3.7346,0;4.529,3.8139,0;6.0713,1.6724,0;5.8895,2.3092,0;4.1994,-2.6216,0;4.6933,-3.0325,0;3.1723,.2346,0;3.6656,-.177,0;6.9619,-.5766,0;7.0703,.0568,0;2.9946,1.6481,0;2.8847,1.0144,0;5.526,-3.1766,0;6.1293,-2.9538,0;6.7811,.8412,0;6.2879,1.2528,0;4.0155,-1.1925,0;3.905,-1.8266,0;3.7971,.8905,0;4.3208,.4819,0;5.8216,-.5025,0;5.1418,.0633,0;-.321,-.3833,0;9.5498,-6.3246,0;1.654,5.5533,0;-1.36,.5838,0;10.1936,-5.0595,0;3.0123,5.9655,0;8.1327,-6.4052,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;9.417,-3.8656,0;4.0517,4.9916,0;7.3539,-5.2125,0;1.3597,1.4149,0;2.364,3.1965,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;7.6044,-.6088,0;8.1081,-1.4727,0;8.2882,-.7889,0;5.8038,-1.566,0;4.8645,-1.909,0;5.5056,-2.2072,0;11.2258,-4.5553,0;11.0528,-3.5704,0;3.6897,6.8933,0;4.6291,6.5503,0;.9521,-1.8113,0;8.8441,-8.1028,0;-.2204,5.1703,0;-1.9551,-1.2359,0;11.3772,-6.5645,0;1.7382,7.3945,0;6.2385,-6.6832,0;2.0239,1.1399,0;12.4454,-4.2731,0;4.1813,8.0445,0;
Duplicates	ChEBI186967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186967.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186967.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186967.sdf