CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192069 (105757)

Formula C₃₈H₄₂O₁₆

MW 754.74

InChIKey IPWCRHGLKMYWOK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 0.57

logP 0.4506

PSA 273.36

MR 189.547

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -598.36539

PM7_Total_Energy_ev -9958.1062

PM7_Electronic_Energy_ev -115208.2809

PM7_Dipole_Debye 0.33145

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 634.22

PM7_COSMO_Volue_cubic_ang 863.72

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 2.97721620901093

OPENEYE_Name 1-[4-[3-acetyl-4-hydroxy-2-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1-naphthyl]-1-hydroxy-3-methyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-naphthyl]ethanone

SMILES c1cc2c(c(c1)OC3C(C(C(C(O3)CO)O)O)O)c(c(c(c2c4c5cccc(c5c(c(c4C)C(=O)C)O)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)C)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cccc3c2c(O)c(C(=O)C)c(c3c2c(C)c(C(=O)C)c(c3c2cccc3O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3

InChI_3D 1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1

AuxInfo 1/0/N:33,34,35,36,1,2,3,4,5,6,37,38,15,16,21,22,7,8,17,18,29,30,13,14,11,12,9,10,25,26,19,20,23,24,27,28,31,32,51,52,39,40,47,48,43,44,45,46,49,50,53,54,41,42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;s7;s8s11;;;d11s13;d12s14;d5s9;d6s10;s9d13;s10d14;s13;s14;;;s23;s24;s23;s24;s25;s26;s27;s28;s15;s16;s21;s22;s29;s30;d21;d22;s29s31;s30s32;s19;s20;s23;s24;s25;s26;s27;s28;s37;s38;s17s31;s18s32;s1;s2;s3;s4;s5;s6;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:-1.5355,4.3858,0;-3.3009,6.4937,0;-1.1936,5.3314,0;-2.3099,6.6643,0;-.8918,3.6131,0;-3.9487,7.263,0;-.2018,5.4967,0;-1.9731,7.6117,0;.4429,4.7248,0;-2.6199,8.3819,0;.1389,6.4399,0;-.9848,7.7816,0;1.7766,5.8387,0;-1.2893,9.4995,0;1.132,6.6106,0;-.6425,8.7293,0;.0936,3.786,0;-3.6054,8.2028,0;1.4281,4.8962,0;-2.2783,9.3217,0;2.7621,6.0086,0;-.6938,11.145,0;;-6.9693,8.7814,0;-.8675,.4975,0;-6.9782,9.7814,0;.8675,.4975,0;-6.1017,8.284,0;-.8675,1.5027,0;-6.1107,10.2892,0;.8675,1.5027,0;-5.2342,8.7918,0;1.4771,7.5491,0;.3421,8.9044,0;3.402,5.2402,0;.2907,11.3205,0;-2.5903,1.1954,0;-4.9992,11.6408,0;3.1076,6.9471,0;-1.338,11.9099,0;0,2.0104,0;-5.2343,9.797,0;2.068,4.1278,0;-2.9225,10.0866,0;1.1236,-1.3417,0;-7.5596,7.1339,0;-1.4629,-1.1481,0;-8.6992,9.4638,0;2.5912,.7997,0;-5.4551,7.5212,0;-3.5748,1.0198,0;-4.364,12.4132,0;1.2132,2.441,0;-4.2498,8.9675,0;-2.028,4.2993,0;-3.4724,6.024,0;-1.5137,5.7156,0;-1.9879,6.2818,0;-1.0639,3.1436,0;-4.441,7.176,0;-.321,-.3833,0;-7.4623,8.8648,0;-1.36,.5838,0;-7.1525,10.25,0;1.0376,.0273,0;-6.4216,7.8997,0;-1.0404,1.9719,0;-6.4351,10.6696,0;1.3597,1.4149,0;-5.0613,8.3227,0;1.0079,7.7217,0;1.9464,7.3765,0;1.6497,8.0184,0;.4296,8.4121,0;.2545,9.3967,0;.8344,8.992,0;3.0178,4.9203,0;3.7862,5.5602,0;3.722,4.856,0;.3784,10.8283,0;.203,11.8127,0;.783,11.4082,0;-2.5025,.7032,0;-2.6781,1.6877,0;-5.3854,11.9584,0;-4.613,11.3233,0;1.8953,3.6586,0;-2.7523,10.5568,0;.9521,-1.8113,0;-8.0516,7.0446,0;-1.9551,-1.2359,0;-9.0236,9.8443,0;2.9122,.4164,0;-5.6237,7.0505,0;-3.7449,.5497,0;-4.5397,12.8813,0;

Duplicates ChEBI192069

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192069.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192069.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192069.sdf

Formula	C₃₈H₄₂O₁₆
MW	754.74
InChIKey	IPWCRHGLKMYWOK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	0.57
logP	0.4506
PSA	273.36
MR	189.547
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-598.36539
PM7_Total_Energy_ev	-9958.1062
PM7_Electronic_Energy_ev	-115208.2809
PM7_Dipole_Debye	0.33145
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	634.22
PM7_COSMO_Volue_cubic_ang	863.72
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	2.97721620901093
OPENEYE_Name	1-[4-[3-acetyl-4-hydroxy-2-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1-naphthyl]-1-hydroxy-3-methyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-naphthyl]ethanone
SMILES	c1cc2c(c(c1)OC3C(C(C(C(O3)CO)O)O)O)c(c(c(c2c4c5cccc(c5c(c(c4C)C(=O)C)O)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cccc3c2c(O)c(C(=O)C)c(c3c2c(C)c(C(=O)C)c(c3c2cccc3O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3
InChI_3D	1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1
AuxInfo	1/0/N:33,34,35,36,1,2,3,4,5,6,37,38,15,16,21,22,7,8,17,18,29,30,13,14,11,12,9,10,25,26,19,20,23,24,27,28,31,32,51,52,39,40,47,48,43,44,45,46,49,50,53,54,41,42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;s7;s8s11;;;d11s13;d12s14;d5s9;d6s10;s9d13;s10d14;s13;s14;;;s23;s24;s23;s24;s25;s26;s27;s28;s15;s16;s21;s22;s29;s30;d21;d22;s29s31;s30s32;s19;s20;s23;s24;s25;s26;s27;s28;s37;s38;s17s31;s18s32;s1;s2;s3;s4;s5;s6;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:-1.5355,4.3858,0;-3.3009,6.4937,0;-1.1936,5.3314,0;-2.3099,6.6643,0;-.8918,3.6131,0;-3.9487,7.263,0;-.2018,5.4967,0;-1.9731,7.6117,0;.4429,4.7248,0;-2.6199,8.3819,0;.1389,6.4399,0;-.9848,7.7816,0;1.7766,5.8387,0;-1.2893,9.4995,0;1.132,6.6106,0;-.6425,8.7293,0;.0936,3.786,0;-3.6054,8.2028,0;1.4281,4.8962,0;-2.2783,9.3217,0;2.7621,6.0086,0;-.6938,11.145,0;;-6.9693,8.7814,0;-.8675,.4975,0;-6.9782,9.7814,0;.8675,.4975,0;-6.1017,8.284,0;-.8675,1.5027,0;-6.1107,10.2892,0;.8675,1.5027,0;-5.2342,8.7918,0;1.4771,7.5491,0;.3421,8.9044,0;3.402,5.2402,0;.2907,11.3205,0;-2.5903,1.1954,0;-4.9992,11.6408,0;3.1076,6.9471,0;-1.338,11.9099,0;0,2.0104,0;-5.2343,9.797,0;2.068,4.1278,0;-2.9225,10.0866,0;1.1236,-1.3417,0;-7.5596,7.1339,0;-1.4629,-1.1481,0;-8.6992,9.4638,0;2.5912,.7997,0;-5.4551,7.5212,0;-3.5748,1.0198,0;-4.364,12.4132,0;1.2132,2.441,0;-4.2498,8.9675,0;-2.028,4.2993,0;-3.4724,6.024,0;-1.5137,5.7156,0;-1.9879,6.2818,0;-1.0639,3.1436,0;-4.441,7.176,0;-.321,-.3833,0;-7.4623,8.8648,0;-1.36,.5838,0;-7.1525,10.25,0;1.0376,.0273,0;-6.4216,7.8997,0;-1.0404,1.9719,0;-6.4351,10.6696,0;1.3597,1.4149,0;-5.0613,8.3227,0;1.0079,7.7217,0;1.9464,7.3765,0;1.6497,8.0184,0;.4296,8.4121,0;.2545,9.3967,0;.8344,8.992,0;3.0178,4.9203,0;3.7862,5.5602,0;3.722,4.856,0;.3784,10.8283,0;.203,11.8127,0;.783,11.4082,0;-2.5025,.7032,0;-2.6781,1.6877,0;-5.3854,11.9584,0;-4.613,11.3233,0;1.8953,3.6586,0;-2.7523,10.5568,0;.9521,-1.8113,0;-8.0516,7.0446,0;-1.9551,-1.2359,0;-9.0236,9.8443,0;2.9122,.4164,0;-5.6237,7.0505,0;-3.7449,.5497,0;-4.5397,12.8813,0;
Duplicates	ChEBI192069
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192069.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192069.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192069.sdf