CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181898_s0 (97265)

Formula C₄₂H₆₆O₁₄

MW 794.97

InChIKey YDNHBSRZSMNZPB-HMRFDABBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 128

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 14

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.04

logP 2.061

PSA 232.9

MR 201.62

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -626.52878

PM7_Total_Energy_ev -10184.52128

PM7_Electronic_Energy_ev -130806.58366

PM7_Dipole_Debye 4.03982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev 0.503

PM7_COSMO_Area_square_ang 687.41

PM7_COSMO_Volue_cubic_ang 959.11

PM7_Electron_Affinity_ev -0.503

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 9.775

PM7_Global_Hardness_ev 4.8875

PM7_Global_Softness_ev 0.20460358056265984

PM7_Chemical_Potential_ev -4.3845

PM7_Electronigativity_ev 4.3845

PM7_Back_Donation_Energy_ev -1.221875

PM7_Electrophilicity_ev 1.966633273657289

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-9-oxo-2,3,4~{a},5,6,7,8,10,12,12~{a},14,14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES C1=C2C3CC(CC(=O)C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C)(C)C

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)C(=O)O)O[C@@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2=O)C)C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C42H66O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-24,26-33,35-36,43-44,46-50H,9-19H2,1-7H3,(H,51,52)/f/h51H

InChI_3D 1S/C42H66O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-24,26-33,35-36,43-44,46-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23-,24+,26-,27+,28+,29-,30+,31+,32-,33+,35-,36+,38-,39+,40-,41-,42-/m1/s1

AuxInfo 1/1/N:38,39,35,36,40,34,37,1,5,7,8,12,11,10,9,13,6,41,42,2,14,25,17,16,3,18,22,21,19,20,23,15,24,4,26,27,32,29,30,33,28,31,53,54,43,51,50,48,49,52,44,47,46,55,45,56/E:(1,2)(51,52)/F:38,39,35,36,40,34,37,1,5,7,8,12,11,10,9,13,6,41,42,2,14,25,17,16,3,18,22,21,19,20,23,15,24,4,26,27,32,29,30,33,28,31,53,54,43,51,50,48,49,52,47,44,46,55,45,56/E:(1,2)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;;;;s9;s7;s8;;s2s13;s4;s5;s7;s8;s15;s19;;s21;s21;s20;s22;s23;s24;s2s9;s3s10s14;s12s16s17;s11s16s28;s6s13;s17s18;s28;s29;s30;s31;s32;s32;s33;s25;s33;d3;d4;s15s27;s25s26;s4;s19;s20;s21;s22;s23;s41;s42;s18s27;s24s26;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s47;s48;s49;s50;s51;s52;s53;s54;/rC:-.8171,7.3458,0;-.1667,8.1185,0;-.2184,10.8251,0;-2.5903,1.1954,0;-.4745,6.3939,0;-1.2268,10.9949,0;2.5239,5.8687,0;.5661,3.5598,0;1.4974,8.7314,0;1.1419,9.6915,0;2.1745,6.8204,0;.2289,4.5027,0;-1.5243,9.2482,0;-.5185,9.0745,0;-.8675,1.5027,0;.5289,6.2139,0;1.8645,5.0915,0;1.5589,3.3794,0;-.8675,.4975,0;;4.5726,.8481,0;4.5784,-.1519,0;3.7065,1.3481,0;.8675,.4975,0;3.7094,-.6571,0;2.8375,.8429,0;.8675,1.5027,0;.8337,7.9439,0;.1346,9.8634,0;.8745,5.2664,0;1.1775,6.9933,0;-1.8783,10.204,0;2.206,4.1484,0;.1908,7.178,0;-.851,10.0325,0;1.2146,4.3261,0;1.5228,6.0548,0;-3.0138,11.5356,0;-3.3879,9.3187,0;2.8477,3.3814,0;2.5938,-2.0054,0;3.7229,5.0211,0;.4203,11.5945,0;-3.2346,1.9602,0;0,2.0104,0;2.8345,-.1622,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.1678,2.4938,0;6.3003,.1604,0;3.0622,2.1128,0;1.9563,-2.7759,0;4.5897,5.5198,0;1.2132,2.441,0;1.8525,.6702,0;-1.3093,7.4339,0;-.9672,6.3087,0;-.4761,5.8939,0;-1.0596,11.4661,0;-1.6619,11.2411,0;2.8442,5.4849,0;2.9569,6.1188,0;.0732,3.4757,0;.5634,3.0598,0;1.8189,8.3485,0;1.9296,8.9827,0;1.6338,9.781,0;1.1391,10.1915,0;2.6667,6.9086,0;2.1731,7.3204,0;-.0908,4.8871,0;-.2053,4.2548,0;-2.0162,9.159,0;-1.5222,8.7482,0;-.0257,8.9902,0;-1.0404,1.9719,0;.2071,5.8313,0;1.5427,4.7088,0;1.9913,3.1282,0;-1.36,.5838,0;-.321,-.3833,0;5.0653,.7632,0;4.7513,-.6211,0;4.0275,1.7314,0;1.0376,.0273,0;4.0327,-1.0385,0;2.666,1.3126,0;1.3597,1.4149,0;-.1922,7.4994,0;.5738,6.8565,0;-.1306,6.795,0;-.7665,10.5253,0;-.9355,9.5396,0;-1.3438,10.117,0;.7445,4.156,0;1.3847,3.8559,0;1.6848,4.4962,0;1.0535,5.8822,0;1.992,6.2274,0;1.6954,5.5856,0;-2.6333,11.86,0;-3.3943,11.2112,0;-3.3382,11.916,0;-3.6408,9.75,0;-3.1349,8.8874,0;-3.8192,9.0657,0;2.4642,3.0606,0;3.1685,2.998,0;3.2312,3.7023,0;2.979,-2.3241,0;2.2086,-1.6866,0;3.9722,4.5877,0;3.4735,5.4545,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.66,2.5816,0;6.6236,-.221,0;2.5699,2.025,0;2.1306,-3.2445,0;5.0223,5.2691,0;

Duplicates ChEBI181898_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181898_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181898_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181898_s0.sdf

Formula	C₄₂H₆₆O₁₄
MW	794.97
InChIKey	YDNHBSRZSMNZPB-HMRFDABBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	128
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	14
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.04
logP	2.061
PSA	232.9
MR	201.62
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-626.52878
PM7_Total_Energy_ev	-10184.52128
PM7_Electronic_Energy_ev	-130806.58366
PM7_Dipole_Debye	4.03982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	0.503
PM7_COSMO_Area_square_ang	687.41
PM7_COSMO_Volue_cubic_ang	959.11
PM7_Electron_Affinity_ev	-0.503
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	9.775
PM7_Global_Hardness_ev	4.8875
PM7_Global_Softness_ev	0.20460358056265984
PM7_Chemical_Potential_ev	-4.3845
PM7_Electronigativity_ev	4.3845
PM7_Back_Donation_Energy_ev	-1.221875
PM7_Electrophilicity_ev	1.966633273657289
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-9-oxo-2,3,4~{a},5,6,7,8,10,12,12~{a},14,14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=C2C3CC(CC(=O)C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C)(C)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)C(=O)O)O[C@@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2=O)C)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C42H66O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-24,26-33,35-36,43-44,46-50H,9-19H2,1-7H3,(H,51,52)/f/h51H
InChI_3D	1S/C42H66O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-24,26-33,35-36,43-44,46-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23-,24+,26-,27+,28+,29-,30+,31+,32-,33+,35-,36+,38-,39+,40-,41-,42-/m1/s1
AuxInfo	1/1/N:38,39,35,36,40,34,37,1,5,7,8,12,11,10,9,13,6,41,42,2,14,25,17,16,3,18,22,21,19,20,23,15,24,4,26,27,32,29,30,33,28,31,53,54,43,51,50,48,49,52,44,47,46,55,45,56/E:(1,2)(51,52)/F:38,39,35,36,40,34,37,1,5,7,8,12,11,10,9,13,6,41,42,2,14,25,17,16,3,18,22,21,19,20,23,15,24,4,26,27,32,29,30,33,28,31,53,54,43,51,50,48,49,52,47,44,46,55,45,56/E:(1,2)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;;;;s9;s7;s8;;s2s13;s4;s5;s7;s8;s15;s19;;s21;s21;s20;s22;s23;s24;s2s9;s3s10s14;s12s16s17;s11s16s28;s6s13;s17s18;s28;s29;s30;s31;s32;s32;s33;s25;s33;d3;d4;s15s27;s25s26;s4;s19;s20;s21;s22;s23;s41;s42;s18s27;s24s26;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s47;s48;s49;s50;s51;s52;s53;s54;/rC:-.8171,7.3458,0;-.1667,8.1185,0;-.2184,10.8251,0;-2.5903,1.1954,0;-.4745,6.3939,0;-1.2268,10.9949,0;2.5239,5.8687,0;.5661,3.5598,0;1.4974,8.7314,0;1.1419,9.6915,0;2.1745,6.8204,0;.2289,4.5027,0;-1.5243,9.2482,0;-.5185,9.0745,0;-.8675,1.5027,0;.5289,6.2139,0;1.8645,5.0915,0;1.5589,3.3794,0;-.8675,.4975,0;;4.5726,.8481,0;4.5784,-.1519,0;3.7065,1.3481,0;.8675,.4975,0;3.7094,-.6571,0;2.8375,.8429,0;.8675,1.5027,0;.8337,7.9439,0;.1346,9.8634,0;.8745,5.2664,0;1.1775,6.9933,0;-1.8783,10.204,0;2.206,4.1484,0;.1908,7.178,0;-.851,10.0325,0;1.2146,4.3261,0;1.5228,6.0548,0;-3.0138,11.5356,0;-3.3879,9.3187,0;2.8477,3.3814,0;2.5938,-2.0054,0;3.7229,5.0211,0;.4203,11.5945,0;-3.2346,1.9602,0;0,2.0104,0;2.8345,-.1622,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.1678,2.4938,0;6.3003,.1604,0;3.0622,2.1128,0;1.9563,-2.7759,0;4.5897,5.5198,0;1.2132,2.441,0;1.8525,.6702,0;-1.3093,7.4339,0;-.9672,6.3087,0;-.4761,5.8939,0;-1.0596,11.4661,0;-1.6619,11.2411,0;2.8442,5.4849,0;2.9569,6.1188,0;.0732,3.4757,0;.5634,3.0598,0;1.8189,8.3485,0;1.9296,8.9827,0;1.6338,9.781,0;1.1391,10.1915,0;2.6667,6.9086,0;2.1731,7.3204,0;-.0908,4.8871,0;-.2053,4.2548,0;-2.0162,9.159,0;-1.5222,8.7482,0;-.0257,8.9902,0;-1.0404,1.9719,0;.2071,5.8313,0;1.5427,4.7088,0;1.9913,3.1282,0;-1.36,.5838,0;-.321,-.3833,0;5.0653,.7632,0;4.7513,-.6211,0;4.0275,1.7314,0;1.0376,.0273,0;4.0327,-1.0385,0;2.666,1.3126,0;1.3597,1.4149,0;-.1922,7.4994,0;.5738,6.8565,0;-.1306,6.795,0;-.7665,10.5253,0;-.9355,9.5396,0;-1.3438,10.117,0;.7445,4.156,0;1.3847,3.8559,0;1.6848,4.4962,0;1.0535,5.8822,0;1.992,6.2274,0;1.6954,5.5856,0;-2.6333,11.86,0;-3.3943,11.2112,0;-3.3382,11.916,0;-3.6408,9.75,0;-3.1349,8.8874,0;-3.8192,9.0657,0;2.4642,3.0606,0;3.1685,2.998,0;3.2312,3.7023,0;2.979,-2.3241,0;2.2086,-1.6866,0;3.9722,4.5877,0;3.4735,5.4545,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.66,2.5816,0;6.6236,-.221,0;2.5699,2.025,0;2.1306,-3.2445,0;5.0223,5.2691,0;
Duplicates	ChEBI181898_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181898_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181898_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181898_s0.sdf