CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182277_s0 (97469)

Formula C₂₇H₄₀O₁₆

MW 620.6

InChIKey ZGNUJHGCJSHIQU-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 16

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.06

logP -3.0154

PSA 262.36

MR 140.649

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -679.13636

PM7_Total_Energy_ev -8581.21044

PM7_Electronic_Energy_ev -89826.98555

PM7_Dipole_Debye 3.00447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 527.7

PM7_COSMO_Volue_cubic_ang 712.34

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 2.6967002522271115

OPENEYE_Name (3~{S})-5-methyl-3-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid

SMILES c1cc(ccc1COC(=O)C(CC(=O)O)(CC(C)C)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2ccc(cc2)COC(=O)[C@@](O[C@H]2O[C@H](CO)[C@H]([C@H]([C@@H]2O)O)O)(CC(=O)O)CC(C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C27H40O16/c1-12(2)7-27(8-17(30)31,43-25-23(37)21(35)19(33)16(10-29)42-25)26(38)39-11-13-3-5-14(6-4-13)40-24-22(36)20(34)18(32)15(9-28)41-24/h3-6,12,15-16,18-25,28-29,32-37H,7-11H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H40O16/c1-12(2)7-27(8-17(30)31,43-25-23(37)21(35)19(33)16(10-29)42-25)26(38)39-11-13-3-5-14(6-4-13)40-24-22(36)20(34)18(32)15(9-28)41-24/h3-6,12,15-16,18-25,28-29,32-37H,7-11H2,1-2H3,(H,30,31)/t15-,16+,18-,19+,20-,21+,22-,23-,24-,25+,27-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,25,22,23,24,21,26,5,6,15,16,7,11,12,9,10,13,14,17,18,8,27,39,40,28,32,35,36,33,34,37,38,29,42,41,30,31,43/E:(1,2)(3,4)(5,6)(30,31)/F:19,20,1,2,3,4,25,22,23,24,21,26,5,6,15,16,7,11,12,9,10,13,14,17,18,8,27,39,40,32,28,35,36,33,34,37,38,29,42,41,30,31,43/E:(1,2)(3,4)(5,6)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s9;s10;s9;s10;s11;s12;s13;s14;;;s5;s7;s15;s16;;s19s20s25;s8s22s25;d7;d8;s15s17;s16s18;s7;s9;s10;s11;s12;s13;s14;s23;s24;s6s17;s8s21;s18s27;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;-1.1926,5.3312,0;.0936,3.786,0;-4.3033,7.2957,0;-2.1264,7.8066,0;;-5.366,11.2381,0;-.8675,.4975,0;-6.017,10.479,0;.8675,.4975,0;-4.3821,11.0596,0;-.8675,1.5027,0;-5.6807,9.5318,0;.8675,1.5027,0;-4.0457,10.1123,0;-1.8688,10.6233,0;-.4605,10.4945,0;-1.8323,6.0997,0;-3.5347,7.9354,0;-2.5903,1.1954,0;-7.407,9.2449,0;-1.9976,9.215,0;-1.229,9.8547,0;-2.7662,8.5752,0;-5.2416,7.6414,0;-1.1409,7.9764,0;0,2.0104,0;-4.6933,9.3436,0;-4.1335,6.3102,0;1.1236,-1.3417,0;-4.7562,12.8784,0;-1.4629,-1.1481,0;-7.1287,11.8306,0;2.5912,.7997,0;-3.3961,11.2264,0;-3.5748,1.0198,0;-8.3935,9.0809,0;1.2132,2.441,0;-2.4721,6.8683,0;-3.4059,9.3438,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;-.321,-.3833,0;-5.7968,11.4919,0;-1.36,.5838,0;-6.4523,10.2329,0;1.0376,.0273,0;-4.3791,11.5596,0;-1.0404,1.9719,0;-5.6866,9.0318,0;1.3597,1.4149,0;-3.6112,10.3598,0;-2.2531,10.3034,0;-1.4845,10.9432,0;-2.1887,11.0076,0;-.7804,10.8788,0;-.1406,10.1102,0;-.0762,10.8144,0;-1.4481,6.4196,0;-2.2166,5.7798,0;-3.8546,8.3197,0;-3.2149,7.5511,0;-2.5025,.7032,0;-2.6781,1.6877,0;-7.489,9.7381,0;-7.325,8.7516,0;-1.6777,8.8307,0;-2.3175,9.5993,0;-.9091,9.4705,0;-4.5178,5.9903,0;.9521,-1.8113,0;-5.0749,13.2637,0;-1.9551,-1.2359,0;-7.622,11.7486,0;2.9122,.4164,0;-3.2218,11.6951,0;-3.7449,.5497,0;-8.7111,9.4671,0;

Duplicates ChEBI182277_s0;ChEBI183887

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182277_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182277_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182277_s0.sdf

Formula	C₂₇H₄₀O₁₆
MW	620.6
InChIKey	ZGNUJHGCJSHIQU-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	16
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.06
logP	-3.0154
PSA	262.36
MR	140.649
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-679.13636
PM7_Total_Energy_ev	-8581.21044
PM7_Electronic_Energy_ev	-89826.98555
PM7_Dipole_Debye	3.00447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	527.7
PM7_COSMO_Volue_cubic_ang	712.34
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	2.6967002522271115
OPENEYE_Name	(3~{S})-5-methyl-3-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid
SMILES	c1cc(ccc1COC(=O)C(CC(=O)O)(CC(C)C)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2ccc(cc2)COC(=O)[C@@](O[C@H]2O[C@H](CO)[C@H]([C@H]([C@@H]2O)O)O)(CC(=O)O)CC(C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C27H40O16/c1-12(2)7-27(8-17(30)31,43-25-23(37)21(35)19(33)16(10-29)42-25)26(38)39-11-13-3-5-14(6-4-13)40-24-22(36)20(34)18(32)15(9-28)41-24/h3-6,12,15-16,18-25,28-29,32-37H,7-11H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H40O16/c1-12(2)7-27(8-17(30)31,43-25-23(37)21(35)19(33)16(10-29)42-25)26(38)39-11-13-3-5-14(6-4-13)40-24-22(36)20(34)18(32)15(9-28)41-24/h3-6,12,15-16,18-25,28-29,32-37H,7-11H2,1-2H3,(H,30,31)/t15-,16+,18-,19+,20-,21+,22-,23-,24-,25+,27-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,25,22,23,24,21,26,5,6,15,16,7,11,12,9,10,13,14,17,18,8,27,39,40,28,32,35,36,33,34,37,38,29,42,41,30,31,43/E:(1,2)(3,4)(5,6)(30,31)/F:19,20,1,2,3,4,25,22,23,24,21,26,5,6,15,16,7,11,12,9,10,13,14,17,18,8,27,39,40,32,28,35,36,33,34,37,38,29,42,41,30,31,43/E:(1,2)(3,4)(5,6)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s9;s10;s9;s10;s11;s12;s13;s14;;;s5;s7;s15;s16;;s19s20s25;s8s22s25;d7;d8;s15s17;s16s18;s7;s9;s10;s11;s12;s13;s14;s23;s24;s6s17;s8s21;s18s27;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;-1.1926,5.3312,0;.0936,3.786,0;-4.3033,7.2957,0;-2.1264,7.8066,0;;-5.366,11.2381,0;-.8675,.4975,0;-6.017,10.479,0;.8675,.4975,0;-4.3821,11.0596,0;-.8675,1.5027,0;-5.6807,9.5318,0;.8675,1.5027,0;-4.0457,10.1123,0;-1.8688,10.6233,0;-.4605,10.4945,0;-1.8323,6.0997,0;-3.5347,7.9354,0;-2.5903,1.1954,0;-7.407,9.2449,0;-1.9976,9.215,0;-1.229,9.8547,0;-2.7662,8.5752,0;-5.2416,7.6414,0;-1.1409,7.9764,0;0,2.0104,0;-4.6933,9.3436,0;-4.1335,6.3102,0;1.1236,-1.3417,0;-4.7562,12.8784,0;-1.4629,-1.1481,0;-7.1287,11.8306,0;2.5912,.7997,0;-3.3961,11.2264,0;-3.5748,1.0198,0;-8.3935,9.0809,0;1.2132,2.441,0;-2.4721,6.8683,0;-3.4059,9.3438,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;-.321,-.3833,0;-5.7968,11.4919,0;-1.36,.5838,0;-6.4523,10.2329,0;1.0376,.0273,0;-4.3791,11.5596,0;-1.0404,1.9719,0;-5.6866,9.0318,0;1.3597,1.4149,0;-3.6112,10.3598,0;-2.2531,10.3034,0;-1.4845,10.9432,0;-2.1887,11.0076,0;-.7804,10.8788,0;-.1406,10.1102,0;-.0762,10.8144,0;-1.4481,6.4196,0;-2.2166,5.7798,0;-3.8546,8.3197,0;-3.2149,7.5511,0;-2.5025,.7032,0;-2.6781,1.6877,0;-7.489,9.7381,0;-7.325,8.7516,0;-1.6777,8.8307,0;-2.3175,9.5993,0;-.9091,9.4705,0;-4.5178,5.9903,0;.9521,-1.8113,0;-5.0749,13.2637,0;-1.9551,-1.2359,0;-7.622,11.7486,0;2.9122,.4164,0;-3.2218,11.6951,0;-3.7449,.5497,0;-8.7111,9.4671,0;
Duplicates	ChEBI182277_s0;ChEBI183887
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182277_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182277_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182277_s0.sdf