CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192447 (106053)

Formula C₃₁H₂₈O₁₅

MW 640.55

InChIKey PSBFVXDMNYDZMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.26

logP 1.4396

PSA 246.04

MR 158.021

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -511.65478

PM7_Total_Energy_ev -8612.82989

PM7_Electronic_Energy_ev -88390.19705

PM7_Dipole_Debye 4.16418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 525.96

PM7_COSMO_Volue_cubic_ang 705.54

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 3.3019813309626618

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)C=Cc5ccc(c(c5)OC)O)O)O)O)O)O

Canonical_SMILES COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O

InChI 1/C31H28O15/c1-42-20-8-13(2-5-17(20)34)3-7-23(37)43-12-22-25(38)27(40)28(41)31(45-22)46-30-26(39)24-19(36)10-15(32)11-21(24)44-29(30)14-4-6-16(33)18(35)9-14/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3

InChI_3D 1S/C31H28O15/c1-42-20-8-13(2-5-17(20)34)3-7-23(37)43-12-22-25(38)27(40)28(41)31(45-22)46-30-26(39)24-19(36)10-15(32)11-21(24)44-29(30)14-4-6-16(33)18(35)9-14/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3/b7-3+/t22-,25-,27+,28-,31+/m1/s1

AuxInfo 1/0/N:30,2,22,1,4,3,23,6,5,8,7,31,11,9,17,13,14,15,18,16,12,28,24,10,26,20,25,27,19,21,29,39,36,37,38,40,33,42,32,41,43,44,46,34,35,45/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;;s2d6;d7s10;s3;s4;s5d13;s6d14;s7d8;s8d10;s9;s10;d19s20;s11;w22;s23;;s25;s25;s26;s27;;s28;d20;d24;s12s19;s28s29;s13;s14;s15;s17;s18;s25;s26;s27;s16s30;s21s29;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s36;s37;s38;s39;s40;s41;s42;s43;/rC:5.2102,1.0006,0;10.6819,-7.8969,0;6.0796,1.4948,0;11.5414,-8.4081,0;4.3484,2.5066,0;11.5645,-6.4031,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;10.689,-6.8969,0;1.7374,1.0057,0;6.0834,2.5,0;12.4169,-7.9143,0;5.2178,3.011,0;12.4329,-6.9092,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.8273,-6.3895,0;9.8359,-5.3896,0;8.9741,-4.8822,0;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;14.1649,-6.9266,0;8.121,-3.3748,0;2.5998,-1.5032,0;8.1039,-5.3747,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;13.2764,-8.4255,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;13.3039,-6.418,0;4.9893,-.8827,0;8.9827,-3.8822,0;5.2083,.5006,0;10.2464,-8.1426,0;6.5113,1.2425,0;11.5356,-8.9081,0;3.9156,2.7569,0;11.568,-5.9031,0;.8678,2.0138,0;-.4327,-.2506,0;9.3921,-6.6358,0;10.271,-5.1433,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;6.9384,-2.1072,0;4.4946,-1.7935,0;13.9105,-7.3571,0;14.4192,-6.4961,0;14.5954,-7.1809,0;7.8673,-3.8056,0;8.3747,-2.9439,0;7.3841,2.7412,0;13.2699,-8.9254,0;5.6556,4.2593,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;5.8129,-5.4253,0;3.339,-2.5676,0;

Duplicates ChEBI192447

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192447.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192447.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192447.sdf

Formula	C₃₁H₂₈O₁₅
MW	640.55
InChIKey	PSBFVXDMNYDZMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.26
logP	1.4396
PSA	246.04
MR	158.021
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-511.65478
PM7_Total_Energy_ev	-8612.82989
PM7_Electronic_Energy_ev	-88390.19705
PM7_Dipole_Debye	4.16418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	525.96
PM7_COSMO_Volue_cubic_ang	705.54
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	3.3019813309626618
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)C=Cc5ccc(c(c5)OC)O)O)O)O)O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O
InChI	1/C31H28O15/c1-42-20-8-13(2-5-17(20)34)3-7-23(37)43-12-22-25(38)27(40)28(41)31(45-22)46-30-26(39)24-19(36)10-15(32)11-21(24)44-29(30)14-4-6-16(33)18(35)9-14/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3
InChI_3D	1S/C31H28O15/c1-42-20-8-13(2-5-17(20)34)3-7-23(37)43-12-22-25(38)27(40)28(41)31(45-22)46-30-26(39)24-19(36)10-15(32)11-21(24)44-29(30)14-4-6-16(33)18(35)9-14/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3/b7-3+/t22-,25-,27+,28-,31+/m1/s1
AuxInfo	1/0/N:30,2,22,1,4,3,23,6,5,8,7,31,11,9,17,13,14,15,18,16,12,28,24,10,26,20,25,27,19,21,29,39,36,37,38,40,33,42,32,41,43,44,46,34,35,45/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;;s2d6;d7s10;s3;s4;s5d13;s6d14;s7d8;s8d10;s9;s10;d19s20;s11;w22;s23;;s25;s25;s26;s27;;s28;d20;d24;s12s19;s28s29;s13;s14;s15;s17;s18;s25;s26;s27;s16s30;s21s29;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s36;s37;s38;s39;s40;s41;s42;s43;/rC:5.2102,1.0006,0;10.6819,-7.8969,0;6.0796,1.4948,0;11.5414,-8.4081,0;4.3484,2.5066,0;11.5645,-6.4031,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;10.689,-6.8969,0;1.7374,1.0057,0;6.0834,2.5,0;12.4169,-7.9143,0;5.2178,3.011,0;12.4329,-6.9092,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.8273,-6.3895,0;9.8359,-5.3896,0;8.9741,-4.8822,0;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;14.1649,-6.9266,0;8.121,-3.3748,0;2.5998,-1.5032,0;8.1039,-5.3747,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;13.2764,-8.4255,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;13.3039,-6.418,0;4.9893,-.8827,0;8.9827,-3.8822,0;5.2083,.5006,0;10.2464,-8.1426,0;6.5113,1.2425,0;11.5356,-8.9081,0;3.9156,2.7569,0;11.568,-5.9031,0;.8678,2.0138,0;-.4327,-.2506,0;9.3921,-6.6358,0;10.271,-5.1433,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;6.9384,-2.1072,0;4.4946,-1.7935,0;13.9105,-7.3571,0;14.4192,-6.4961,0;14.5954,-7.1809,0;7.8673,-3.8056,0;8.3747,-2.9439,0;7.3841,2.7412,0;13.2699,-8.9254,0;5.6556,4.2593,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;5.8129,-5.4253,0;3.339,-2.5676,0;
Duplicates	ChEBI192447
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192447.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192447.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192447.sdf