CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12052 (9784)

Formula C₃₃H₄₀O₁₅

MW 676.67

InChIKey TZJALUIVHRYQQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.1

logP 0.0679

PSA 238.2

MR 167.284

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -562.49252

PM7_Total_Energy_ev -9021.21862

PM7_Electronic_Energy_ev -97115.24628

PM7_Dipole_Debye 7.56378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 600.35

PM7_COSMO_Volue_cubic_ang 778.15

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 3.1185387106724245

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC4C(C(C(C(O4)CO)O)O)O)CC=C(C)C)OC5C(C(C(C(O5)C)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O

InChI 1/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3

InChI_3D 1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1

AuxInfo 1/0/N:28,29,30,31,16,1,2,3,4,32,5,33,17,24,6,10,8,11,12,25,7,20,21,14,18,19,23,22,13,9,15,27,26,45,38,41,42,34,39,40,44,43,47,36,46,37,35,48/E:(1,2)(6,7)(8,9)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;;;s18;s19;s19;s18;s20;s21;s22;s23;s17;s17;s24;;s8s16;s25;d14;s9s13;s24s27;s25s26;s11;s18;s19;s20;s21;s22;s23;s33;s12s26;s10s31;s15s27;s1;s2;s3;s4;s5;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s38;s39;s40;s41;s42;s43;s44;s45;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;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;5.2766,-3.5934,0;-3.3584,.3957,0;6.263,-3.4291,0;-3.7096,1.332,0;-2.3728,.226,0;4.6366,-2.8249,0;6.613,-2.4868,0;-3.0688,2.1065,0;-1.732,1.0005,0;4.9866,-1.8826,0;1.7328,5.0141,0;2.5993,3.5144,0;7.752,-1.1582,0;7.82,2.4985,0;.8676,2.5138,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;-2.0768,1.9447,0;.8675,-1.4978,0;3.7561,-4.4598,0;-3.3479,-1.3543,0;6.248,-5.179,0;-5.2173,.4436,0;-1.5038,-.2688,0;3.7734,-2.3201,0;-2.1564,4.7007,0;-.8675,1.5031,0;6.9552,3.0005,0;4.9893,-.8827,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;.4342,3.7636,0;5.444,-4.0645,0;-3.8501,.305,0;6.7547,-3.5197,0;-4.034,1.7125,0;-2.5415,-.2447,0;4.3134,-3.2064,0;7.0439,-2.7405,0;-3.504,2.3526,0;-1.4088,.6191,0;4.4946,-1.7935,0;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;7.3724,-.8328,0;8.1316,-1.4836,0;8.0774,-.7786,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;.3676,2.5136,0;1.3676,2.514,0;-2.9599,3.9233,0;-2.0165,3.5915,0;1.3004,-1.748,0;3.7533,-4.9598,0;-3.7794,-1.6068,0;6.6789,-5.4327,0;-5.6525,.6898,0;-1.5008,-.7688,0;3.339,-2.5676,0;-2.4819,5.0802,0;

Duplicates DB12052

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12052.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12052.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12052.sdf

Formula	C₃₃H₄₀O₁₅
MW	676.67
InChIKey	TZJALUIVHRYQQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.1
logP	0.0679
PSA	238.2
MR	167.284
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-562.49252
PM7_Total_Energy_ev	-9021.21862
PM7_Electronic_Energy_ev	-97115.24628
PM7_Dipole_Debye	7.56378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	600.35
PM7_COSMO_Volue_cubic_ang	778.15
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	3.1185387106724245
OPENEYE_Name	5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC4C(C(C(C(O4)CO)O)O)O)CC=C(C)C)OC5C(C(C(C(O5)C)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
InChI	1/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3
InChI_3D	1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1
AuxInfo	1/0/N:28,29,30,31,16,1,2,3,4,32,5,33,17,24,6,10,8,11,12,25,7,20,21,14,18,19,23,22,13,9,15,27,26,45,38,41,42,34,39,40,44,43,47,36,46,37,35,48/E:(1,2)(6,7)(8,9)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;;;s18;s19;s19;s18;s20;s21;s22;s23;s17;s17;s24;;s8s16;s25;d14;s9s13;s24s27;s25s26;s11;s18;s19;s20;s21;s22;s23;s33;s12s26;s10s31;s15s27;s1;s2;s3;s4;s5;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s38;s39;s40;s41;s42;s43;s44;s45;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;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;5.2766,-3.5934,0;-3.3584,.3957,0;6.263,-3.4291,0;-3.7096,1.332,0;-2.3728,.226,0;4.6366,-2.8249,0;6.613,-2.4868,0;-3.0688,2.1065,0;-1.732,1.0005,0;4.9866,-1.8826,0;1.7328,5.0141,0;2.5993,3.5144,0;7.752,-1.1582,0;7.82,2.4985,0;.8676,2.5138,0;-2.4882,3.7574,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;-2.0768,1.9447,0;.8675,-1.4978,0;3.7561,-4.4598,0;-3.3479,-1.3543,0;6.248,-5.179,0;-5.2173,.4436,0;-1.5038,-.2688,0;3.7734,-2.3201,0;-2.1564,4.7007,0;-.8675,1.5031,0;6.9552,3.0005,0;4.9893,-.8827,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;.4342,3.7636,0;5.444,-4.0645,0;-3.8501,.305,0;6.7547,-3.5197,0;-4.034,1.7125,0;-2.5415,-.2447,0;4.3134,-3.2064,0;7.0439,-2.7405,0;-3.504,2.3526,0;-1.4088,.6191,0;4.4946,-1.7935,0;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;7.3724,-.8328,0;8.1316,-1.4836,0;8.0774,-.7786,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;.3676,2.5136,0;1.3676,2.514,0;-2.9599,3.9233,0;-2.0165,3.5915,0;1.3004,-1.748,0;3.7533,-4.9598,0;-3.7794,-1.6068,0;6.6789,-5.4327,0;-5.6525,.6898,0;-1.5008,-.7688,0;3.339,-2.5676,0;-2.4819,5.0802,0;
Duplicates	DB12052
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12052.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12052.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12052.sdf