CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193250_s0 (106616)

Formula C₂₉H₃₂O₁₅

MW 620.56

InChIKey BNUCXCGZTSEDGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.49

logP -0.1454

PSA 235.04

MR 147.67

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -572.37888

PM7_Total_Energy_ev -8422.77565

PM7_Electronic_Energy_ev -83610.3566

PM7_Dipole_Debye 5.52624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 544.95

PM7_COSMO_Volue_cubic_ang 676.15

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -5.205

PM7_Electronigativity_ev 5.205

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 3.223705973346026

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-2-methyl-tetrahydropyran-3-yl] acetate

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

Canonical_SMILES CC(=O)O[C@H]1[C@@H](C)O[C@@H]([C@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(cc1)O

InChI 1/C29H32O15/c1-10-19(33)21(35)23(37)28(39-10)42-15-8-16(32)18-17(9-15)43-26(13-4-6-14(31)7-5-13)27(20(18)34)44-29-24(38)22(36)25(11(2)40-29)41-12(3)30/h4-11,19,21-25,28-29,31-33,35-38H,1-3H3

InChI_3D 1S/C29H32O15/c1-10-19(33)21(35)23(37)28(39-10)42-15-8-16(32)18-17(9-15)43-26(13-4-6-14(31)7-5-13)27(20(18)34)44-29-24(38)22(36)25(11(2)40-29)41-12(3)30/h4-11,19,21-25,28-29,31-33,35-38H,1-3H3/t10-,11+,19-,21-,22+,23-,24-,25-,28-,29+/m0/s1

AuxInfo 1/0/N:28,29,27,1,2,3,4,6,5,23,24,16,7,10,11,12,9,8,19,14,17,18,21,22,20,13,15,25,26,31,35,36,39,30,37,38,40,41,33,34,44,42,32,43/E:(4,5)(6,7)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s17;s18;s17;s18;s19;s20;s21;s22;s16;s23;s24;d14;d16;s9s13;s23s25;s24s26;s10;s12;s17;s18;s19;s21;s22;s11s25;s15s26;s16s20;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.1098,-5.6864,0;-4.009,.7688,0;5.2766,-3.5934,0;-4.3602,1.7051,0;6.263,-3.4291,0;-3.0235,.5991,0;4.6366,-2.8249,0;-3.7195,2.4796,0;6.613,-2.4868,0;-2.3827,1.3736,0;4.9866,-1.8826,0;7.1012,-6.6864,0;-3.1388,4.1304,0;7.752,-1.1582,0;2.5998,-1.5032,0;7.98,-5.1938,0;2.6052,1.5109,0;-2.7274,2.3177,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.9986,-.9812,0;3.7561,-4.4598,0;-5.868,.8167,0;-1.5027,-.2669,0;3.7734,-2.3201,0;-1.5182,1.8762,0;4.9893,-.8827,0;6.248,-5.179,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;-4.5007,.678,0;5.444,-4.0645,0;-4.6847,2.0855,0;6.7547,-3.5197,0;-3.1921,.1284,0;4.3134,-3.2064,0;-4.1547,2.7257,0;7.0439,-2.7405,0;-2.0594,.9921,0;4.4946,-1.7935,0;7.6012,-6.6907,0;6.6012,-6.6821,0;7.097,-7.1864,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;6.9563,3.5005,0;1.3004,-1.748,0;-4.4301,-1.2338,0;3.7533,-4.9598,0;-6.3032,1.0628,0;-1.4997,-.7669,0;3.339,-2.5676,0;

Duplicates ChEBI193250_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193250_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193250_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193250_s0.sdf

Formula	C₂₉H₃₂O₁₅
MW	620.56
InChIKey	BNUCXCGZTSEDGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.49
logP	-0.1454
PSA	235.04
MR	147.67
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-572.37888
PM7_Total_Energy_ev	-8422.77565
PM7_Electronic_Energy_ev	-83610.3566
PM7_Dipole_Debye	5.52624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	544.95
PM7_COSMO_Volue_cubic_ang	676.15
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-5.205
PM7_Electronigativity_ev	5.205
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	3.223705973346026
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-2-methyl-tetrahydropyran-3-yl] acetate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)C)OC(=O)C)O)O)O
Canonical_SMILES	CC(=O)O[C@H]1[C@@H](C)O[C@@H]([C@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(cc1)O
InChI	1/C29H32O15/c1-10-19(33)21(35)23(37)28(39-10)42-15-8-16(32)18-17(9-15)43-26(13-4-6-14(31)7-5-13)27(20(18)34)44-29-24(38)22(36)25(11(2)40-29)41-12(3)30/h4-11,19,21-25,28-29,31-33,35-38H,1-3H3
InChI_3D	1S/C29H32O15/c1-10-19(33)21(35)23(37)28(39-10)42-15-8-16(32)18-17(9-15)43-26(13-4-6-14(31)7-5-13)27(20(18)34)44-29-24(38)22(36)25(11(2)40-29)41-12(3)30/h4-11,19,21-25,28-29,31-33,35-38H,1-3H3/t10-,11+,19-,21-,22+,23-,24-,25-,28-,29+/m0/s1
AuxInfo	1/0/N:28,29,27,1,2,3,4,6,5,23,24,16,7,10,11,12,9,8,19,14,17,18,21,22,20,13,15,25,26,31,35,36,39,30,37,38,40,41,33,34,44,42,32,43/E:(4,5)(6,7)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s17;s18;s17;s18;s19;s20;s21;s22;s16;s23;s24;d14;d16;s9s13;s23s25;s24s26;s10;s12;s17;s18;s19;s21;s22;s11s25;s15s26;s16s20;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.1098,-5.6864,0;-4.009,.7688,0;5.2766,-3.5934,0;-4.3602,1.7051,0;6.263,-3.4291,0;-3.0235,.5991,0;4.6366,-2.8249,0;-3.7195,2.4796,0;6.613,-2.4868,0;-2.3827,1.3736,0;4.9866,-1.8826,0;7.1012,-6.6864,0;-3.1388,4.1304,0;7.752,-1.1582,0;2.5998,-1.5032,0;7.98,-5.1938,0;2.6052,1.5109,0;-2.7274,2.3177,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.9986,-.9812,0;3.7561,-4.4598,0;-5.868,.8167,0;-1.5027,-.2669,0;3.7734,-2.3201,0;-1.5182,1.8762,0;4.9893,-.8827,0;6.248,-5.179,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;-4.5007,.678,0;5.444,-4.0645,0;-4.6847,2.0855,0;6.7547,-3.5197,0;-3.1921,.1284,0;4.3134,-3.2064,0;-4.1547,2.7257,0;7.0439,-2.7405,0;-2.0594,.9921,0;4.4946,-1.7935,0;7.6012,-6.6907,0;6.6012,-6.6821,0;7.097,-7.1864,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;6.9563,3.5005,0;1.3004,-1.748,0;-4.4301,-1.2338,0;3.7533,-4.9598,0;-6.3032,1.0628,0;-1.4997,-.7669,0;3.339,-2.5676,0;
Duplicates	ChEBI193250_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193250_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193250_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193250_s0.sdf