CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192044_s0 (105736)

Formula C₃₉H₃₂O₁₅

MW 740.67

InChIKey NFSCOXCDAAETPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.45

logP 3.6953

PSA 242.88

MR 190.879

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.38371

PM7_Total_Energy_ev -9649.58232

PM7_Electronic_Energy_ev -104220.74046

PM7_Dipole_Debye 3.61356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 634.1

PM7_COSMO_Volue_cubic_ang 832.65

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 3.0980365708857756

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,5-dihydroxy-4-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)C=Cc5ccc(cc5)O)O)OC(=O)C=Cc6ccc(cc6)O)O)O

Canonical_SMILES O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O

InChI 1/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)37(53-31(46)16-6-21-3-11-24(41)12-4-21)35(49)39(52-29)54-38-34(48)32-27(44)17-26(43)18-28(32)51-36(38)22-7-13-25(42)14-8-22/h1-18,29,33,35,37,39-44,47,49H,19H2

InChI_3D 1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)37(53-31(46)16-6-21-3-11-24(41)12-4-21)35(49)39(52-29)54-38-34(48)32-27(44)17-26(43)18-28(32)51-36(38)22-7-13-25(42)14-8-22/h1-18,29,33,35,37,39-44,47,49H,19H2/b15-5+,16-6+/t29-,33-,35+,37+,39+/m1/s1

AuxInfo 1/0/N:5,6,3,4,29,28,1,2,11,12,9,10,7,8,31,30,14,13,39,18,17,15,22,21,20,23,24,19,37,33,32,16,35,26,36,25,34,27,38,47,46,45,48,49,42,41,50,40,51,54,43,44,53,52/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;s1d2;;s3d4;s5d6;d13s16;s7d8;s9d10;s11d12;s13d14;s14d16;s15;s16;d25s26;s17;s18;w28;w29;s30;s31;;s34;s34;s35;s36;s37;d26;d32;d33;s19s25;s37s38;s20;s21;s22;s23;s24;s35;s36;s27s38;s32s34;s33s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s30;s31;s34;s35;s36;s37;s38;s39;s39;s45;s46;s47;s48;s49;s50;s51;/rC:5.208,.9968,0;4.344,2.5014,0;.2879,-5.4377,0;1.1469,-6.9452,0;12.6527,.5646,0;11.3355,1.6938,0;6.0797,1.4974,0;5.2157,3.002,0;-.5855,-5.9354,0;.2735,-7.4428,0;13.3069,1.3278,0;11.9897,2.4569,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.1496,-5.9451,0;11.6703,.7515,0;1.7374,1.0057,0;6.088,2.5025,0;-.5971,-6.9405,0;12.9787,2.2778,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.0184,-5.45,0;11.0195,-.0078,0;2.8816,-5.9549,0;10.0366,.1763,0;3.7505,-5.4598,0;9.3857,-.583,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;4.6136,-5.9647,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9552,3.0005,0;-1.4659,-7.4356,0;13.6296,3.037,0;-.8675,1.5031,0;.8675,-1.4978,0;6.248,-5.179,0;3.7734,-2.3201,0;4.9893,-.8827,0;3.7561,-4.4598,0;8.4028,-.3989,0;5.2061,.4968,0;3.9112,2.7518,0;.2914,-4.9378,0;1.5788,-7.197,0;12.8181,.0927,0;10.8439,1.7851,0;6.5114,1.2451,0;5.2154,3.502,0;-1.0163,-5.6817,0;.2722,-7.9428,0;13.7981,1.2343,0;11.8222,2.9281,0;.8678,2.0138,0;-.4327,-.2506,0;2.0213,-4.95,0;11.1855,-.4794,0;2.8788,-6.4549,0;9.8705,.6479,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;8.1316,-1.4836,0;7.3724,-.8328,0;7.3876,2.7495,0;-1.8975,-7.1832,0;14.121,2.945,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.6789,-5.4327,0;3.339,-2.5676,0;

Duplicates ChEBI192044_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192044_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192044_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192044_s0.sdf

Formula	C₃₉H₃₂O₁₅
MW	740.67
InChIKey	NFSCOXCDAAETPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.45
logP	3.6953
PSA	242.88
MR	190.879
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.38371
PM7_Total_Energy_ev	-9649.58232
PM7_Electronic_Energy_ev	-104220.74046
PM7_Dipole_Debye	3.61356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	634.1
PM7_COSMO_Volue_cubic_ang	832.65
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	3.0980365708857756
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,5-dihydroxy-4-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)C=Cc5ccc(cc5)O)O)OC(=O)C=Cc6ccc(cc6)O)O)O
Canonical_SMILES	O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O
InChI	1/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)37(53-31(46)16-6-21-3-11-24(41)12-4-21)35(49)39(52-29)54-38-34(48)32-27(44)17-26(43)18-28(32)51-36(38)22-7-13-25(42)14-8-22/h1-18,29,33,35,37,39-44,47,49H,19H2
InChI_3D	1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)37(53-31(46)16-6-21-3-11-24(41)12-4-21)35(49)39(52-29)54-38-34(48)32-27(44)17-26(43)18-28(32)51-36(38)22-7-13-25(42)14-8-22/h1-18,29,33,35,37,39-44,47,49H,19H2/b15-5+,16-6+/t29-,33-,35+,37+,39+/m1/s1
AuxInfo	1/0/N:5,6,3,4,29,28,1,2,11,12,9,10,7,8,31,30,14,13,39,18,17,15,22,21,20,23,24,19,37,33,32,16,35,26,36,25,34,27,38,47,46,45,48,49,42,41,50,40,51,54,43,44,53,52/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;s1d2;;s3d4;s5d6;d13s16;s7d8;s9d10;s11d12;s13d14;s14d16;s15;s16;d25s26;s17;s18;w28;w29;s30;s31;;s34;s34;s35;s36;s37;d26;d32;d33;s19s25;s37s38;s20;s21;s22;s23;s24;s35;s36;s27s38;s32s34;s33s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s30;s31;s34;s35;s36;s37;s38;s39;s39;s45;s46;s47;s48;s49;s50;s51;/rC:5.208,.9968,0;4.344,2.5014,0;.2879,-5.4377,0;1.1469,-6.9452,0;12.6527,.5646,0;11.3355,1.6938,0;6.0797,1.4974,0;5.2157,3.002,0;-.5855,-5.9354,0;.2735,-7.4428,0;13.3069,1.3278,0;11.9897,2.4569,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.1496,-5.9451,0;11.6703,.7515,0;1.7374,1.0057,0;6.088,2.5025,0;-.5971,-6.9405,0;12.9787,2.2778,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.0184,-5.45,0;11.0195,-.0078,0;2.8816,-5.9549,0;10.0366,.1763,0;3.7505,-5.4598,0;9.3857,-.583,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;4.6136,-5.9647,0;9.7178,-1.5262,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9552,3.0005,0;-1.4659,-7.4356,0;13.6296,3.037,0;-.8675,1.5031,0;.8675,-1.4978,0;6.248,-5.179,0;3.7734,-2.3201,0;4.9893,-.8827,0;3.7561,-4.4598,0;8.4028,-.3989,0;5.2061,.4968,0;3.9112,2.7518,0;.2914,-4.9378,0;1.5788,-7.197,0;12.8181,.0927,0;10.8439,1.7851,0;6.5114,1.2451,0;5.2154,3.502,0;-1.0163,-5.6817,0;.2722,-7.9428,0;13.7981,1.2343,0;11.8222,2.9281,0;.8678,2.0138,0;-.4327,-.2506,0;2.0213,-4.95,0;11.1855,-.4794,0;2.8788,-6.4549,0;9.8705,.6479,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;8.1316,-1.4836,0;7.3724,-.8328,0;7.3876,2.7495,0;-1.8975,-7.1832,0;14.121,2.945,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.6789,-5.4327,0;3.339,-2.5676,0;
Duplicates	ChEBI192044_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192044_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192044_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192044_s0.sdf