CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184462_s0 (99175)

Formula C₃₈H₄₈O₁₉

MW 808.79

InChIKey LMYDRDQTHNOTTG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 57

Number_Rings 6

Number_Bonds 110

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 19

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -1.35

logP -1.1161

PSA 297.12

MR 193.997

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -725.93362

PM7_Total_Energy_ev -10923.92868

PM7_Electronic_Energy_ev -134716.34228

PM7_Dipole_Debye 2.34949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 642.07

PM7_COSMO_Volue_cubic_ang 932.02

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 2.897074984765387

OPENEYE_Name 3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)CC=C(C)C)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O

Canonical_SMILES COc1cc(O)c2c(c1CC=C(C)C)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@H]2OC[C@@]([C@@H]2O)(O)CO)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)c1ccc(cc1)O

InChI 1/C38H48O19/c1-15(2)5-10-19-21(50-4)11-20(41)23-26(44)33(30(55-31(19)23)17-6-8-18(40)9-7-17)57-36-29(47)32(56-35-28(46)27(45)24(42)16(3)53-35)25(43)22(54-36)12-51-37-34(48)38(49,13-39)14-52-37/h5-9,11,16,22,24-25,27-29,32,34-37,39-43,45-49H,10,12-14H2,1-4H3

InChI_3D 1S/C38H48O19/c1-15(2)5-10-19-21(50-4)11-20(41)23-26(44)33(30(55-31(19)23)17-6-8-18(40)9-7-17)57-36-29(47)32(56-35-28(46)27(45)24(42)16(3)53-35)25(43)22(54-36)12-51-37-34(48)38(49,13-39)14-52-37/h5-9,11,16,22,24-25,27-29,32,34-37,39-43,45-49H,10,12-14H2,1-4H3/t16-,22+,24-,25-,27-,28-,29+,32-,34+,35+,36-,37-,38-/m0/s1

AuxInfo 1/0/N:32,33,34,35,16,1,2,3,4,36,5,37,38,18,17,26,6,10,8,11,12,27,7,21,22,14,19,23,24,13,9,20,15,25,29,28,30,31,53,44,45,47,48,39,46,49,50,51,52,54,57,41,42,43,40,56,55/E:(1,2)(6,7)(8,9)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;;;;s19;s20;s19;s20;;s21;s22;s24;s23;s25;s18s25;s17;s17;s26;;s8s16;s27;s31;d14;s9s13;s18s30;s26s29;s27s28;s10;s11;s19;s21;s22;s23;s24;s25;s31;s38;s12s35;s15s28;s20s29;s30s37;s1;s2;s3;s4;s5;s16;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;1.7331,4.0141,0;12.1,-4.9542,0;1.5474,-6.0574,0;5.2766,-3.5934,0;2.1806,-6.8314,0;6.263,-3.4291,0;1.8957,-5.12,0;4.6366,-2.8249,0;10.9034,-3.8594,0;3.1722,-6.6664,0;6.613,-2.4868,0;4.9866,-1.8826,0;2.8873,-4.9549,0;10.4907,-4.7702,0;11.8984,-3.9732,0;1.7328,5.0141,0;2.5993,3.5144,0;4.8913,-6.9935,0;-2.3827,1.3736,0;.8676,2.5138,0;8.121,-3.3748,0;13.6402,-3.8034,0;2.5998,-1.5032,0;2.6052,1.5109,0;11.2256,-5.4489,0;3.5305,-5.7273,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;.0395,-5.1694,0;.6551,-7.6889,0;6.248,-5.179,0;1.9108,-3.3701,0;3.7734,-2.3201,0;11.2814,-2.1507,0;11.9068,-2.9732,0;14.6354,-3.7064,0;-1.5182,1.8762,0;4.9893,-.8827,0;3.7561,-4.4598,0;8.9827,-3.8822,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.4342,3.7636,0;12.2997,-5.4126,0;12.5767,-4.8033,0;1.222,-6.437,0;5.444,-4.0645,0;2.3467,-7.3031,0;6.7547,-3.5197,0;1.404,-5.0294,0;4.3134,-3.2064,0;10.429,-3.7013,0;3.1664,-7.1663,0;6.9384,-2.1072,0;4.4946,-1.7935,0;2.7198,-4.4838,0;10.1925,-5.1715,0;1.2328,5.0139,0;2.2328,5.0143,0;1.7326,5.5141,0;2.8492,3.9475,0;2.3495,3.0813,0;3.0324,3.2646,0;4.7979,-7.4847,0;4.9848,-6.5023,0;5.3825,-7.087,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;.3676,2.5136,0;1.3676,2.514,0;7.8673,-3.8056,0;8.3747,-2.9439,0;13.6887,-4.3011,0;13.5917,-3.3058,0;6.9563,3.5005,0;1.3004,-1.748,0;-.3957,-5.4157,0;.6493,-8.1889,0;6.6789,-5.4327,0;1.4799,-3.1163,0;3.339,-2.5676,0;10.9127,-1.813,0;12.3419,-2.7268,0;14.9263,-4.1131,0;

Duplicates ChEBI184462_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184462_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184462_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184462_s0.sdf

Formula	C₃₈H₄₈O₁₉
MW	808.79
InChIKey	LMYDRDQTHNOTTG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	57
Number_Rings	6
Number_Bonds	110
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	19
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-1.35
logP	-1.1161
PSA	297.12
MR	193.997
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-725.93362
PM7_Total_Energy_ev	-10923.92868
PM7_Electronic_Energy_ev	-134716.34228
PM7_Dipole_Debye	2.34949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	642.07
PM7_COSMO_Volue_cubic_ang	932.02
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	2.897074984765387
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)CC=C(C)C)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O
Canonical_SMILES	COc1cc(O)c2c(c1CC=C(C)C)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@H]2OC[C@@]([C@@H]2O)(O)CO)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)c1ccc(cc1)O
InChI	1/C38H48O19/c1-15(2)5-10-19-21(50-4)11-20(41)23-26(44)33(30(55-31(19)23)17-6-8-18(40)9-7-17)57-36-29(47)32(56-35-28(46)27(45)24(42)16(3)53-35)25(43)22(54-36)12-51-37-34(48)38(49,13-39)14-52-37/h5-9,11,16,22,24-25,27-29,32,34-37,39-43,45-49H,10,12-14H2,1-4H3
InChI_3D	1S/C38H48O19/c1-15(2)5-10-19-21(50-4)11-20(41)23-26(44)33(30(55-31(19)23)17-6-8-18(40)9-7-17)57-36-29(47)32(56-35-28(46)27(45)24(42)16(3)53-35)25(43)22(54-36)12-51-37-34(48)38(49,13-39)14-52-37/h5-9,11,16,22,24-25,27-29,32,34-37,39-43,45-49H,10,12-14H2,1-4H3/t16-,22+,24-,25-,27-,28-,29+,32-,34+,35+,36-,37-,38-/m0/s1
AuxInfo	1/0/N:32,33,34,35,16,1,2,3,4,36,5,37,38,18,17,26,6,10,8,11,12,27,7,21,22,14,19,23,24,13,9,20,15,25,29,28,30,31,53,44,45,47,48,39,46,49,50,51,52,54,57,41,42,43,40,56,55/E:(1,2)(6,7)(8,9)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;;;;s19;s20;s19;s20;;s21;s22;s24;s23;s25;s18s25;s17;s17;s26;;s8s16;s27;s31;d14;s9s13;s18s30;s26s29;s27s28;s10;s11;s19;s21;s22;s23;s24;s25;s31;s38;s12s35;s15s28;s20s29;s30s37;s1;s2;s3;s4;s5;s16;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;1.7331,4.0141,0;12.1,-4.9542,0;1.5474,-6.0574,0;5.2766,-3.5934,0;2.1806,-6.8314,0;6.263,-3.4291,0;1.8957,-5.12,0;4.6366,-2.8249,0;10.9034,-3.8594,0;3.1722,-6.6664,0;6.613,-2.4868,0;4.9866,-1.8826,0;2.8873,-4.9549,0;10.4907,-4.7702,0;11.8984,-3.9732,0;1.7328,5.0141,0;2.5993,3.5144,0;4.8913,-6.9935,0;-2.3827,1.3736,0;.8676,2.5138,0;8.121,-3.3748,0;13.6402,-3.8034,0;2.5998,-1.5032,0;2.6052,1.5109,0;11.2256,-5.4489,0;3.5305,-5.7273,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;.0395,-5.1694,0;.6551,-7.6889,0;6.248,-5.179,0;1.9108,-3.3701,0;3.7734,-2.3201,0;11.2814,-2.1507,0;11.9068,-2.9732,0;14.6354,-3.7064,0;-1.5182,1.8762,0;4.9893,-.8827,0;3.7561,-4.4598,0;8.9827,-3.8822,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.4342,3.7636,0;12.2997,-5.4126,0;12.5767,-4.8033,0;1.222,-6.437,0;5.444,-4.0645,0;2.3467,-7.3031,0;6.7547,-3.5197,0;1.404,-5.0294,0;4.3134,-3.2064,0;10.429,-3.7013,0;3.1664,-7.1663,0;6.9384,-2.1072,0;4.4946,-1.7935,0;2.7198,-4.4838,0;10.1925,-5.1715,0;1.2328,5.0139,0;2.2328,5.0143,0;1.7326,5.5141,0;2.8492,3.9475,0;2.3495,3.0813,0;3.0324,3.2646,0;4.7979,-7.4847,0;4.9848,-6.5023,0;5.3825,-7.087,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;.3676,2.5136,0;1.3676,2.514,0;7.8673,-3.8056,0;8.3747,-2.9439,0;13.6887,-4.3011,0;13.5917,-3.3058,0;6.9563,3.5005,0;1.3004,-1.748,0;-.3957,-5.4157,0;.6493,-8.1889,0;6.6789,-5.4327,0;1.4799,-3.1163,0;3.339,-2.5676,0;10.9127,-1.813,0;12.3419,-2.7268,0;14.9263,-4.1131,0;
Duplicates	ChEBI184462_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184462_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184462_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184462_s0.sdf