CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13764 (11548)

Formula C₂₉H₃₄O₁₇

MW 654.58

InChIKey MBHXKZDTQCSVPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 17

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.06

logP -2.0216

PSA 278.66

MR 151.817

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -648.33078

PM7_Total_Energy_ev -9039.44435

PM7_Electronic_Energy_ev -96531.49885

PM7_Dipole_Debye 3.81785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 522.81

PM7_COSMO_Volue_cubic_ang 714.29

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -4.967

PM7_Electronigativity_ev 4.967

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 3.09471763672855

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-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)O)O

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)O)O

InChI 1/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-15(33)7-12(41-5-4-30)8-16(18)44-26(27)11-2-3-13(31)14(32)6-11/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3

InChI_3D 1S/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-15(33)7-12(41-5-4-30)8-16(18)44-26(27)11-2-3-13(31)14(32)6-11/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1

AuxInfo 1/0/N:26,1,2,28,29,3,5,4,27,22,6,11,9,10,12,8,23,7,18,19,14,16,17,21,20,13,15,25,24,43,34,35,36,39,40,30,37,38,42,41,44,46,32,31,33,45/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s17;s16;s18;s19;s20;s21;s22;s23;;s28;d14;s8s13;s22s25;s23s24;s9;s10;s12;s16;s17;s18;s19;s20;s21;s28;s11s29;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;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/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;-2.5966,.4979,0;-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;6.9528,2.9942,0;5.2216,4.011,0;.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;-3.4611,-.0047,0;-.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;-2.3453,.0657,0;-2.8479,.9302,0;-1.9833,1.4328,0;-1.4807,.5682,0;7.3841,2.7412,0;5.6556,4.2593,0;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;-3.4596,-.5047,0;

Duplicates DB13764

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13764.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13764.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13764.sdf

Formula	C₂₉H₃₄O₁₇
MW	654.58
InChIKey	MBHXKZDTQCSVPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	17
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.06
logP	-2.0216
PSA	278.66
MR	151.817
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-648.33078
PM7_Total_Energy_ev	-9039.44435
PM7_Electronic_Energy_ev	-96531.49885
PM7_Dipole_Debye	3.81785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	522.81
PM7_COSMO_Volue_cubic_ang	714.29
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-4.967
PM7_Electronigativity_ev	4.967
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	3.09471763672855
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-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)O)O
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)O)O
InChI	1/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-15(33)7-12(41-5-4-30)8-16(18)44-26(27)11-2-3-13(31)14(32)6-11/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3
InChI_3D	1S/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-15(33)7-12(41-5-4-30)8-16(18)44-26(27)11-2-3-13(31)14(32)6-11/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1
AuxInfo	1/0/N:26,1,2,28,29,3,5,4,27,22,6,11,9,10,12,8,23,7,18,19,14,16,17,21,20,13,15,25,24,43,34,35,36,39,40,30,37,38,42,41,44,46,32,31,33,45/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s17;s16;s18;s19;s20;s21;s22;s23;;s28;d14;s8s13;s22s25;s23s24;s9;s10;s12;s16;s17;s18;s19;s20;s21;s28;s11s29;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;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/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;-2.5966,.4979,0;-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;6.9528,2.9942,0;5.2216,4.011,0;.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;-3.4611,-.0047,0;-.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;-2.3453,.0657,0;-2.8479,.9302,0;-1.9833,1.4328,0;-1.4807,.5682,0;7.3841,2.7412,0;5.6556,4.2593,0;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;-3.4596,-.5047,0;
Duplicates	DB13764
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13764.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13764.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13764.sdf