CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2747 (807)

Formula C₃₉H₄₉NO₂₁

MW 867.81

InChIKey GVPIOFYEBVTHHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 61

Number_Rings 6

Number_Bonds 115

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 22

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -2.69

logP -4.56262

PSA 346.46

MR 195.833

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -761.78476

PM7_Total_Energy_ev -11836.07239

PM7_Electronic_Energy_ev -131431.14945

PM7_Dipole_Debye 8.71093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 784.14

PM7_COSMO_Volue_cubic_ang 986.47

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 8.667

PM7_Global_Hardness_ev 4.3335

PM7_Global_Softness_ev 0.23076035537094727

PM7_Chemical_Potential_ev -5.3645

PM7_Electronigativity_ev 5.3645

PM7_Back_Donation_Energy_ev -1.083375

PM7_Electrophilicity_ev 3.320394629052729

OPENEYE_Name [(3~{R},4~{R},5~{R},6~{R})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(~{S})-cyano(phenyl)methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-tetrahydropyran-3-yl] (~{E})-3-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxyphenyl]prop-2-enoate

SMILES C(#N)C(c1ccccc1)OC2C(C(C(C(O2)COC3C(C(C(CO3)OC(=O)C=Cc4ccc(cc4)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)O)O)O)O)O

Canonical_SMILES N#C[C@H](c1ccccc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)OC(=O)/C=C/c2ccc(cc2)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2

InChI_3D 1S/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2/b11-8+/t20-,21-,22-,23-,24-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1

AuxInfo 1/0/N:2,3,4,7,8,5,6,14,9,10,15,1,17,18,37,38,11,12,13,19,39,20,31,32,16,21,25,26,22,23,24,27,28,29,30,33,34,35,36,40,46,41,47,51,52,48,49,50,53,54,55,56,42,43,59,60,57,58,61,44,45/E:(2,3)(4,5)(6,7)(9,10)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;s5d6;d7s8;s9d10;s11;w14;s15;;;s17;s18;s19;s20;;;s23;s24;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s1s12;t1;d16;s17s33;s18s34;s31s35;s32s36;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s13s35;s16s20;s33s37;s34s38;s36s39;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:-12.5389,7.0338,0;-12.4928,3.862,0;-11.8373,4.6172,0;-13.4757,4.0464,0;-1.7469,7.6855,0;-2.6321,6.1933,0;-12.168,5.5664,0;-13.8064,4.9956,0;-.8823,7.1727,0;-1.7675,5.6805,0;-2.6173,7.1933,0;-13.1542,5.7605,0;-.8883,6.1676,0;-3.4774,7.7034,0;-4.3493,7.2137,0;-5.2093,7.7239,0;-.8675,1.5027,0;-8.2248,8.9033,0;-.8675,.4975,0;-7.5863,8.127,0;;-7.9403,7.1917,0;2.4787,6.7278,0;-14.4258,10.3051,0;2.8161,5.7864,0;-13.4398,10.4719,0;.8675,.4975,0;-8.9263,7.0249,0;1.4958,6.9121,0;-14.7798,9.3698,0;2.1639,5.0215,0;-12.8013,9.6955,0;.8675,1.5027,0;-9.5648,7.8013,0;.8437,6.1471,0;-14.1413,8.5934,0;1.5589,3.3794,0;-11.2909,8.8115,0;-13.4833,6.7048,0;-11.5946,7.3628,0;-5.1975,8.7238,0;0,2.0104,0;-9.2173,8.7444,0;1.1744,5.198,0;-13.1488,8.7523,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-7.9559,5.4418,0;2.4942,8.4777,0;-16.1458,10.6276,0;4.3368,6.6524,0;-14.0252,12.121,0;2.5912,.7997,0;-10.4496,6.1634,0;.6342,7.4197,0;-15.9191,8.0415,0;-.0282,5.6574,0;-6.0812,7.2341,0;1.2132,2.441,0;-10.4279,8.3064,0;-13.8123,7.6491,0;-12.3283,3.3898,0;-11.3462,4.5229,0;-13.8018,3.6673,0;-1.7417,8.1855,0;-3.0683,5.9491,0;-11.8402,5.944,0;-14.2978,5.0878,0;-.4471,7.4189,0;-1.7749,5.1805,0;-3.4715,8.2034,0;-4.3552,6.7137,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-7.7889,9.1482,0;-8.3893,9.3755,0;-1.36,.5838,0;-7.2608,8.5065,0;-.321,-.3833,0;-7.4489,7.0995,0;2.9717,6.8112,0;-14.4213,10.8051,0;3.1348,5.4012,0;-13.0045,10.718,0;1.0376,.0273,0;-8.7591,6.5537,0;1.6714,7.3802,0;-15.2098,9.6249,0;2.5955,4.7689,0;-12.4769,10.076,0;1.3597,1.4149,0;-9.8893,7.4208,0;.526,6.5333,0;-14.5772,8.3486,0;2.0281,3.2065,0;1.0898,3.5522,0;-11.5435,8.38,0;-11.0384,9.243,0;-13.9554,6.5403,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-7.5251,5.1879,0;2.9294,8.7239,0;-16.3117,11.0993,0;4.7683,6.3998,0;-13.7008,12.5015,0;2.9122,.4164,0;-10.4541,5.6634,0;.6387,7.9197,0;-16.4106,8.1336,0;

Duplicates ChEBI2747

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2747.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2747.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2747.sdf

Formula	C₃₉H₄₉NO₂₁
MW	867.81
InChIKey	GVPIOFYEBVTHHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	61
Number_Rings	6
Number_Bonds	115
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	22
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-2.69
logP	-4.56262
PSA	346.46
MR	195.833
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-761.78476
PM7_Total_Energy_ev	-11836.07239
PM7_Electronic_Energy_ev	-131431.14945
PM7_Dipole_Debye	8.71093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	784.14
PM7_COSMO_Volue_cubic_ang	986.47
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	8.667
PM7_Global_Hardness_ev	4.3335
PM7_Global_Softness_ev	0.23076035537094727
PM7_Chemical_Potential_ev	-5.3645
PM7_Electronigativity_ev	5.3645
PM7_Back_Donation_Energy_ev	-1.083375
PM7_Electrophilicity_ev	3.320394629052729
OPENEYE_Name	[(3~{R},4~{R},5~{R},6~{R})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(~{S})-cyano(phenyl)methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-tetrahydropyran-3-yl] (~{E})-3-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxyphenyl]prop-2-enoate
SMILES	C(#N)C(c1ccccc1)OC2C(C(C(C(O2)COC3C(C(C(CO3)OC(=O)C=Cc4ccc(cc4)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)O)O)O)O)O
Canonical_SMILES	N#C[C@H](c1ccccc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)OC(=O)/C=C/c2ccc(cc2)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2
InChI_3D	1S/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2/b11-8+/t20-,21-,22-,23-,24-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1
AuxInfo	1/0/N:2,3,4,7,8,5,6,14,9,10,15,1,17,18,37,38,11,12,13,19,39,20,31,32,16,21,25,26,22,23,24,27,28,29,30,33,34,35,36,40,46,41,47,51,52,48,49,50,53,54,55,56,42,43,59,60,57,58,61,44,45/E:(2,3)(4,5)(6,7)(9,10)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;s5d6;d7s8;s9d10;s11;w14;s15;;;s17;s18;s19;s20;;;s23;s24;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s1s12;t1;d16;s17s33;s18s34;s31s35;s32s36;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s13s35;s16s20;s33s37;s34s38;s36s39;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:-12.5389,7.0338,0;-12.4928,3.862,0;-11.8373,4.6172,0;-13.4757,4.0464,0;-1.7469,7.6855,0;-2.6321,6.1933,0;-12.168,5.5664,0;-13.8064,4.9956,0;-.8823,7.1727,0;-1.7675,5.6805,0;-2.6173,7.1933,0;-13.1542,5.7605,0;-.8883,6.1676,0;-3.4774,7.7034,0;-4.3493,7.2137,0;-5.2093,7.7239,0;-.8675,1.5027,0;-8.2248,8.9033,0;-.8675,.4975,0;-7.5863,8.127,0;;-7.9403,7.1917,0;2.4787,6.7278,0;-14.4258,10.3051,0;2.8161,5.7864,0;-13.4398,10.4719,0;.8675,.4975,0;-8.9263,7.0249,0;1.4958,6.9121,0;-14.7798,9.3698,0;2.1639,5.0215,0;-12.8013,9.6955,0;.8675,1.5027,0;-9.5648,7.8013,0;.8437,6.1471,0;-14.1413,8.5934,0;1.5589,3.3794,0;-11.2909,8.8115,0;-13.4833,6.7048,0;-11.5946,7.3628,0;-5.1975,8.7238,0;0,2.0104,0;-9.2173,8.7444,0;1.1744,5.198,0;-13.1488,8.7523,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-7.9559,5.4418,0;2.4942,8.4777,0;-16.1458,10.6276,0;4.3368,6.6524,0;-14.0252,12.121,0;2.5912,.7997,0;-10.4496,6.1634,0;.6342,7.4197,0;-15.9191,8.0415,0;-.0282,5.6574,0;-6.0812,7.2341,0;1.2132,2.441,0;-10.4279,8.3064,0;-13.8123,7.6491,0;-12.3283,3.3898,0;-11.3462,4.5229,0;-13.8018,3.6673,0;-1.7417,8.1855,0;-3.0683,5.9491,0;-11.8402,5.944,0;-14.2978,5.0878,0;-.4471,7.4189,0;-1.7749,5.1805,0;-3.4715,8.2034,0;-4.3552,6.7137,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-7.7889,9.1482,0;-8.3893,9.3755,0;-1.36,.5838,0;-7.2608,8.5065,0;-.321,-.3833,0;-7.4489,7.0995,0;2.9717,6.8112,0;-14.4213,10.8051,0;3.1348,5.4012,0;-13.0045,10.718,0;1.0376,.0273,0;-8.7591,6.5537,0;1.6714,7.3802,0;-15.2098,9.6249,0;2.5955,4.7689,0;-12.4769,10.076,0;1.3597,1.4149,0;-9.8893,7.4208,0;.526,6.5333,0;-14.5772,8.3486,0;2.0281,3.2065,0;1.0898,3.5522,0;-11.5435,8.38,0;-11.0384,9.243,0;-13.9554,6.5403,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-7.5251,5.1879,0;2.9294,8.7239,0;-16.3117,11.0993,0;4.7683,6.3998,0;-13.7008,12.5015,0;2.9122,.4164,0;-10.4541,5.6634,0;.6387,7.9197,0;-16.4106,8.1336,0;
Duplicates	ChEBI2747
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2747.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2747.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2747.sdf