CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190938 (104808)

Formula C₃₉H₄₀O₁₇

MW 780.73

InChIKey SMVZSPTUXANNGQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 100

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 17

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 2.22

logP 0.5141

PSA 268.43

MR 192.274

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -592.76833

PM7_Total_Energy_ev -10348.31813

PM7_Electronic_Energy_ev -112248.4967

PM7_Dipole_Debye 6.38205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 723.1

PM7_COSMO_Volue_cubic_ang 887.2

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 3.161682755275285

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4-dihydroxy-6-[(2~{S},3~{S},4~{S},5~{R})-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-tetrahydrofuran-2-yl]oxy-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC2C(C(OC2CO)(CO)OC3C(C(C(C(O3)COC(=O)C=Cc4ccc(cc4)O)O)O)OC(=O)C=Cc5ccc(cc5)O)O)O

Canonical_SMILES OC[C@H]1O[C@@]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O

InChI 1/C39H40O17/c40-19-28-35(53-31(46)17-8-23-3-12-26(43)13-4-23)37(50)39(21-41,55-28)56-38-36(54-32(47)18-9-24-5-14-27(44)15-6-24)34(49)33(48)29(52-38)20-51-30(45)16-7-22-1-10-25(42)11-2-22/h1-18,28-29,33-38,40-44,48-50H,19-21H2

InChI_3D 1S/C39H40O17/c40-19-28-35(53-31(46)17-8-23-3-12-26(43)13-4-23)37(50)39(21-41,55-28)56-38-36(54-32(47)18-9-24-5-14-27(44)15-6-24)34(49)33(48)29(52-38)20-51-30(45)16-7-22-1-10-25(42)11-2-22/h1-18,28-29,33-38,40-44,48-50H,19-21H2/b16-7+,17-8+,18-9+/t28-,29-,33-,34+,35-,36-,37+,38-,39+/m1/s1

AuxInfo 1/0/N:5,6,1,2,3,4,21,19,20,11,12,7,8,9,10,24,22,23,38,37,39,15,13,14,18,16,17,34,33,27,25,26,29,28,30,31,32,35,36,51,52,47,45,46,42,40,41,49,48,50,55,43,53,54,44,56/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;s14;s15;w19;w20;w21;s22;s23;s24;;s28;;s28;s30;s29;s30;s31;s32;s33;s34;s36;d25;d26;d27;s33s35;s34s36;s16;s17;s18;s28;s29;s32;s38;s39;s25s30;s26s31;s27s37;s35s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s22;s23;s24;s28;s29;s30;s31;s32;s33;s34;s35;s37;s37;s38;s38;s39;s39;s45;s46;s47;s48;s49;s50;s51;s52;/rC:-4.2427,3.579,0;-4.5387,5.2886,0;5.8863,2.2582,0;6.186,.5493,0;-6.5615,-2.1534,0;-6.8661,-.4454,0;-5.2331,3.4075,0;-5.5292,5.117,0;6.8764,2.4318,0;7.1761,.7228,0;-7.5511,-2.3299,0;-7.8557,-.6219,0;-3.9005,4.5187,0;5.5461,1.3178,0;-6.224,-1.2121,0;-5.8814,4.1756,0;7.5263,1.665,0;-8.2032,-1.5651,0;-2.9152,4.6893,0;4.5612,1.1451,0;-5.2396,-1.0365,0;-2.5703,5.6279,0;4.2182,.2057,0;-4.8994,-.0961,0;-1.5849,5.7985,0;3.2333,.0331,0;-3.9149,.0795,0;;-.8675,.4975,0;.7799,5.3291,0;.8675,.4975,0;.8475,4.3299,0;-.8675,1.5027,0;1.7088,5.6992,0;.8675,1.5027,0;1.8182,4.0831,0;-2.5903,1.1954,0;3.1603,6.6767,0;2.7156,3.6418,0;-1.24,6.7372,0;2.8903,-.9063,0;-3.2707,-.6853,0;0,2.0104,0;2.3528,4.9337,0;-6.8667,4.005,0;8.5113,1.8377,0;-9.1877,-1.7406,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-.1518,4.3678,0;3.9898,7.2353,0;3.6129,3.2005,0;-.9445,5.0305,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-3.9219,3.1955,0;-4.3656,5.7576,0;5.5648,2.6411,0;6.0138,.0798,0;-6.2388,-2.5354,0;-6.6954,.0245,0;-5.4042,2.9377,0;-5.8483,5.502,0;7.0465,2.902,0;7.496,.3386,0;-7.7198,-2.8006,0;-8.1767,-.2385,0;-2.5949,4.3053,0;4.2401,1.5284,0;-4.9174,-1.4189,0;-2.8905,6.0119,0;4.5393,-.1776,0;-5.2216,.2863,0;-.321,-.3833,0;-1.36,.5838,0;.6439,5.8103,0;1.0376,.0273,0;.7761,3.835,0;-1.0404,1.9719,0;1.4753,6.1414,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.8811,7.0914,0;3.4396,6.262,0;2.9362,4.0905,0;2.4949,3.1932,0;-7.0392,3.5357,0;8.6828,2.3074,0;-9.3578,-2.2108,0;.9521,-1.8113,0;-1.1407,-1.5305,0;-.418,3.9446,0;3.9553,7.7341,0;4.0284,3.4788,0;

Duplicates ChEBI190938

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190938.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190938.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190938.sdf

Formula	C₃₉H₄₀O₁₇
MW	780.73
InChIKey	SMVZSPTUXANNGQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	100
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	17
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	2.22
logP	0.5141
PSA	268.43
MR	192.274
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-592.76833
PM7_Total_Energy_ev	-10348.31813
PM7_Electronic_Energy_ev	-112248.4967
PM7_Dipole_Debye	6.38205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	723.1
PM7_COSMO_Volue_cubic_ang	887.2
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	3.161682755275285
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4-dihydroxy-6-[(2~{S},3~{S},4~{S},5~{R})-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-tetrahydrofuran-2-yl]oxy-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC2C(C(OC2CO)(CO)OC3C(C(C(C(O3)COC(=O)C=Cc4ccc(cc4)O)O)O)OC(=O)C=Cc5ccc(cc5)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O
InChI	1/C39H40O17/c40-19-28-35(53-31(46)17-8-23-3-12-26(43)13-4-23)37(50)39(21-41,55-28)56-38-36(54-32(47)18-9-24-5-14-27(44)15-6-24)34(49)33(48)29(52-38)20-51-30(45)16-7-22-1-10-25(42)11-2-22/h1-18,28-29,33-38,40-44,48-50H,19-21H2
InChI_3D	1S/C39H40O17/c40-19-28-35(53-31(46)17-8-23-3-12-26(43)13-4-23)37(50)39(21-41,55-28)56-38-36(54-32(47)18-9-24-5-14-27(44)15-6-24)34(49)33(48)29(52-38)20-51-30(45)16-7-22-1-10-25(42)11-2-22/h1-18,28-29,33-38,40-44,48-50H,19-21H2/b16-7+,17-8+,18-9+/t28-,29-,33-,34+,35-,36-,37+,38-,39+/m1/s1
AuxInfo	1/0/N:5,6,1,2,3,4,21,19,20,11,12,7,8,9,10,24,22,23,38,37,39,15,13,14,18,16,17,34,33,27,25,26,29,28,30,31,32,35,36,51,52,47,45,46,42,40,41,49,48,50,55,43,53,54,44,56/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;s14;s15;w19;w20;w21;s22;s23;s24;;s28;;s28;s30;s29;s30;s31;s32;s33;s34;s36;d25;d26;d27;s33s35;s34s36;s16;s17;s18;s28;s29;s32;s38;s39;s25s30;s26s31;s27s37;s35s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s22;s23;s24;s28;s29;s30;s31;s32;s33;s34;s35;s37;s37;s38;s38;s39;s39;s45;s46;s47;s48;s49;s50;s51;s52;/rC:-4.2427,3.579,0;-4.5387,5.2886,0;5.8863,2.2582,0;6.186,.5493,0;-6.5615,-2.1534,0;-6.8661,-.4454,0;-5.2331,3.4075,0;-5.5292,5.117,0;6.8764,2.4318,0;7.1761,.7228,0;-7.5511,-2.3299,0;-7.8557,-.6219,0;-3.9005,4.5187,0;5.5461,1.3178,0;-6.224,-1.2121,0;-5.8814,4.1756,0;7.5263,1.665,0;-8.2032,-1.5651,0;-2.9152,4.6893,0;4.5612,1.1451,0;-5.2396,-1.0365,0;-2.5703,5.6279,0;4.2182,.2057,0;-4.8994,-.0961,0;-1.5849,5.7985,0;3.2333,.0331,0;-3.9149,.0795,0;;-.8675,.4975,0;.7799,5.3291,0;.8675,.4975,0;.8475,4.3299,0;-.8675,1.5027,0;1.7088,5.6992,0;.8675,1.5027,0;1.8182,4.0831,0;-2.5903,1.1954,0;3.1603,6.6767,0;2.7156,3.6418,0;-1.24,6.7372,0;2.8903,-.9063,0;-3.2707,-.6853,0;0,2.0104,0;2.3528,4.9337,0;-6.8667,4.005,0;8.5113,1.8377,0;-9.1877,-1.7406,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-.1518,4.3678,0;3.9898,7.2353,0;3.6129,3.2005,0;-.9445,5.0305,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-3.9219,3.1955,0;-4.3656,5.7576,0;5.5648,2.6411,0;6.0138,.0798,0;-6.2388,-2.5354,0;-6.6954,.0245,0;-5.4042,2.9377,0;-5.8483,5.502,0;7.0465,2.902,0;7.496,.3386,0;-7.7198,-2.8006,0;-8.1767,-.2385,0;-2.5949,4.3053,0;4.2401,1.5284,0;-4.9174,-1.4189,0;-2.8905,6.0119,0;4.5393,-.1776,0;-5.2216,.2863,0;-.321,-.3833,0;-1.36,.5838,0;.6439,5.8103,0;1.0376,.0273,0;.7761,3.835,0;-1.0404,1.9719,0;1.4753,6.1414,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.8811,7.0914,0;3.4396,6.262,0;2.9362,4.0905,0;2.4949,3.1932,0;-7.0392,3.5357,0;8.6828,2.3074,0;-9.3578,-2.2108,0;.9521,-1.8113,0;-1.1407,-1.5305,0;-.418,3.9446,0;3.9553,7.7341,0;4.0284,3.4788,0;
Duplicates	ChEBI190938
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190938.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190938.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190938.sdf