CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13124 (10889)

Formula C₃₃H₄₂O₁₉

MW 742.68

InChIKey IYVFNTXFRYQLRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 25

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 19

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -3.13

logP -2.6906

PSA 297.12

MR 172.692

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -730.05291

PM7_Total_Energy_ev -10228.84584

PM7_Electronic_Energy_ev -114953.10256

PM7_Dipole_Debye 7.57801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 629.72

PM7_COSMO_Volue_cubic_ang 835.15

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 3.5198598733869004

OPENEYE_Name 2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OCCO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)OCCO)OCCO

Canonical_SMILES OCCOc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OCCO)OCCO

InChI 1/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3

InChI_3D 1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1

AuxInfo 1/0/N:26,1,2,30,28,29,33,31,32,3,5,4,27,22,6,11,12,9,10,8,23,7,18,19,14,16,17,21,20,13,15,25,24,47,45,46,38,41,42,34,39,40,44,43,50,48,49,52,36,35,37,51/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s17;s16;s18;s19;s20;s21;s22;s23;;;;s28;s29;s30;d14;s8s13;s22s25;s23s24;s12;s16;s17;s18;s19;s20;s21;s28;s29;s30;s9s31;s10s32;s11s33;s15s24;s25s27;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;11.4673,-5.0035,0;5.2766,-3.5934,0;11.8238,-4.0691,0;6.263,-3.4291,0;4.6366,-2.8249,0;10.4809,-5.1676,0;11.1874,-3.2911,0;6.613,-2.4868,0;4.9866,-1.8826,0;9.8444,-4.3896,0;10.616,-1.637,0;8.121,-3.3748,0;8.678,1.9825,0;6.9574,5.0044,0;-2.5966,.4979,0;7.8154,2.4883,0;6.0895,4.5077,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;10.1944,-3.4474,0;5.9766,-1.7088,0;.8675,-1.4978,0;11.4471,-6.7533,0;3.7561,-4.4598,0;13.3266,-4.9659,0;6.248,-5.179,0;3.7734,-2.3201,0;8.9553,-6.0251,0;9.5407,1.4767,0;7.8253,5.5011,0;-3.4611,-.0047,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;4.9893,-.8827,0;8.9827,-3.8822,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;11.9585,-5.0969,0;5.444,-4.0645,0;12.1503,-3.6905,0;6.7547,-3.5197,0;4.3134,-3.2064,0;10.6469,-5.6393,0;11.624,-3.0474,0;6.9384,-2.1072,0;4.4946,-1.7935,0;9.519,-4.7692,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;7.8673,-3.8056,0;8.3747,-2.9439,0;8.4251,1.5512,0;8.9309,2.4138,0;7.2058,4.5705,0;6.7091,5.4384,0;-2.3453,.0657,0;-2.8479,.9302,0;8.0683,2.9197,0;7.5625,2.057,0;5.8411,4.9416,0;6.3379,4.0737,0;-1.9833,1.4328,0;-1.4807,.5682,0;1.3004,-1.748,0;11.8772,-7.0083,0;3.7533,-4.9598,0;13.7631,-4.7222,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.9496,-6.5251,0;9.5373,.9767,0;8.2574,5.2495,0;-3.4596,-.5047,0;

Duplicates DB13124

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13124.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13124.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13124.sdf

Formula	C₃₃H₄₂O₁₉
MW	742.68
InChIKey	IYVFNTXFRYQLRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	25
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	19
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-3.13
logP	-2.6906
PSA	297.12
MR	172.692
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-730.05291
PM7_Total_Energy_ev	-10228.84584
PM7_Electronic_Energy_ev	-114953.10256
PM7_Dipole_Debye	7.57801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	629.72
PM7_COSMO_Volue_cubic_ang	835.15
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	3.5198598733869004
OPENEYE_Name	2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OCCO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)OCCO)OCCO
Canonical_SMILES	OCCOc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OCCO)OCCO
InChI	1/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3
InChI_3D	1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1
AuxInfo	1/0/N:26,1,2,30,28,29,33,31,32,3,5,4,27,22,6,11,12,9,10,8,23,7,18,19,14,16,17,21,20,13,15,25,24,47,45,46,38,41,42,34,39,40,44,43,50,48,49,52,36,35,37,51/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s17;s16;s18;s19;s20;s21;s22;s23;;;;s28;s29;s30;d14;s8s13;s22s25;s23s24;s12;s16;s17;s18;s19;s20;s21;s28;s29;s30;s9s31;s10s32;s11s33;s15s24;s25s27;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;11.4673,-5.0035,0;5.2766,-3.5934,0;11.8238,-4.0691,0;6.263,-3.4291,0;4.6366,-2.8249,0;10.4809,-5.1676,0;11.1874,-3.2911,0;6.613,-2.4868,0;4.9866,-1.8826,0;9.8444,-4.3896,0;10.616,-1.637,0;8.121,-3.3748,0;8.678,1.9825,0;6.9574,5.0044,0;-2.5966,.4979,0;7.8154,2.4883,0;6.0895,4.5077,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;10.1944,-3.4474,0;5.9766,-1.7088,0;.8675,-1.4978,0;11.4471,-6.7533,0;3.7561,-4.4598,0;13.3266,-4.9659,0;6.248,-5.179,0;3.7734,-2.3201,0;8.9553,-6.0251,0;9.5407,1.4767,0;7.8253,5.5011,0;-3.4611,-.0047,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;4.9893,-.8827,0;8.9827,-3.8822,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;11.9585,-5.0969,0;5.444,-4.0645,0;12.1503,-3.6905,0;6.7547,-3.5197,0;4.3134,-3.2064,0;10.6469,-5.6393,0;11.624,-3.0474,0;6.9384,-2.1072,0;4.4946,-1.7935,0;9.519,-4.7692,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;7.8673,-3.8056,0;8.3747,-2.9439,0;8.4251,1.5512,0;8.9309,2.4138,0;7.2058,4.5705,0;6.7091,5.4384,0;-2.3453,.0657,0;-2.8479,.9302,0;8.0683,2.9197,0;7.5625,2.057,0;5.8411,4.9416,0;6.3379,4.0737,0;-1.9833,1.4328,0;-1.4807,.5682,0;1.3004,-1.748,0;11.8772,-7.0083,0;3.7533,-4.9598,0;13.7631,-4.7222,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.9496,-6.5251,0;9.5373,.9767,0;8.2574,5.2495,0;-3.4596,-.5047,0;
Duplicates	DB13124
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13124.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13124.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13124.sdf