CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184755_s0 (99453)

Formula C₃₁H₃₄O₁₆

MW 662.6

InChIKey FRCCTBPYYAMKIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 16

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 0.21

logP 0.4254

PSA 241.11

MR 157.407

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -610.43028

PM7_Total_Energy_ev -8990.64774

PM7_Electronic_Energy_ev -93237.27255

PM7_Dipole_Debye 7.06611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 582.41

PM7_COSMO_Volue_cubic_ang 726.92

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 3.1916019336357127

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-3-acetoxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-6-methyl-tetrahydropyran-4-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)O)OC(=O)C)OC(=O)C)O

Canonical_SMILES CC(=O)O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1OC(=O)C)O)C)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/C31H34O16/c1-11-21(36)24(39)25(40)30(41-11)45-17-9-18(35)20-19(10-17)46-26(15-5-7-16(34)8-6-15)28(23(20)38)47-31-29(44-14(4)33)27(43-13(3)32)22(37)12(2)42-31/h5-12,21-22,24-25,27,29-31,34-37,39-40H,1-4H3

InChI_3D 1S/C31H34O16/c1-11-21(36)24(39)25(40)30(41-11)45-17-9-18(35)20-19(10-17)46-26(15-5-7-16(34)8-6-15)28(23(20)38)47-31-29(44-14(4)33)27(43-13(3)32)22(37)12(2)42-31/h5-12,21-22,24-25,27,29-31,34-37,39-40H,1-4H3/t11-,12-,21+,22+,24+,25+,27+,29+,30+,31+/m1/s1

AuxInfo 1/0/N:30,31,28,29,1,2,3,4,6,5,24,25,16,17,7,10,11,12,9,8,20,21,14,18,22,13,19,15,23,26,27,33,34,38,39,41,42,32,40,43,36,37,46,47,44,35,45/E:(5,6)(7,8)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;;s18;s19;s18;s19;s20;s21;s22;s23;s16;s17;s24;s25;d14;d16;d17;s9s13;s24s26;s25s27;s10;s12;s18;s20;s21;s22;s11s26;s15s27;s16s19;s17s23;s1;s2;s3;s4;s5;s6;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s38;s39;s40;s41;s42;s43;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.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;3.7516,-5.4617,0;2.254,-3.1884,0;-4.009,.7688,0;4.626,-3.9666,0;-4.3602,1.7051,0;5.6125,-3.8024,0;-3.0235,.5991,0;3.9861,-3.1982,0;-3.7195,2.4796,0;5.9625,-2.8601,0;-2.3827,1.3736,0;4.3361,-2.2559,0;2.8827,-5.9568,0;2.2484,-4.1884,0;-3.1388,4.1304,0;7.1015,-1.5314,0;2.5998,-1.5032,0;4.6148,-5.9666,0;1.3909,-2.6835,0;2.6052,1.5109,0;-2.7274,2.3177,0;5.3261,-2.0821,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.9986,-.9812,0;-5.868,.8167,0;5.5975,-5.5523,0;-1.5027,-.2669,0;-1.5182,1.8762,0;4.3408,-.5059,0;3.7572,-4.4617,0;3.1229,-2.6933,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;-4.5007,.678,0;4.7935,-4.4378,0;-4.6847,2.0855,0;6.1042,-3.8929,0;-3.1921,.1284,0;3.6629,-3.5797,0;-4.1547,2.7257,0;6.3934,-3.1138,0;-2.0594,.9921,0;3.8441,-2.1668,0;2.6352,-5.5224,0;3.1303,-6.3913,0;2.4483,-6.2044,0;2.7484,-4.1912,0;1.7484,-4.1856,0;2.2456,-4.6884,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;6.7219,-1.206,0;7.4269,-1.1518,0;7.4811,-1.8568,0;7.3876,2.7495,0;.4343,-1.7476,0;-4.4301,-1.2338,0;-6.3032,1.0628,0;6.0284,-5.806,0;-1.4997,-.7669,0;

Duplicates ChEBI184755_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184755_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184755_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184755_s0.sdf

Formula	C₃₁H₃₄O₁₆
MW	662.6
InChIKey	FRCCTBPYYAMKIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	16
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	0.21
logP	0.4254
PSA	241.11
MR	157.407
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-610.43028
PM7_Total_Energy_ev	-8990.64774
PM7_Electronic_Energy_ev	-93237.27255
PM7_Dipole_Debye	7.06611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	582.41
PM7_COSMO_Volue_cubic_ang	726.92
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	3.1916019336357127
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-3-acetoxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-6-methyl-tetrahydropyran-4-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)O)OC(=O)C)OC(=O)C)O
Canonical_SMILES	CC(=O)O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1OC(=O)C)O)C)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/C31H34O16/c1-11-21(36)24(39)25(40)30(41-11)45-17-9-18(35)20-19(10-17)46-26(15-5-7-16(34)8-6-15)28(23(20)38)47-31-29(44-14(4)33)27(43-13(3)32)22(37)12(2)42-31/h5-12,21-22,24-25,27,29-31,34-37,39-40H,1-4H3
InChI_3D	1S/C31H34O16/c1-11-21(36)24(39)25(40)30(41-11)45-17-9-18(35)20-19(10-17)46-26(15-5-7-16(34)8-6-15)28(23(20)38)47-31-29(44-14(4)33)27(43-13(3)32)22(37)12(2)42-31/h5-12,21-22,24-25,27,29-31,34-37,39-40H,1-4H3/t11-,12-,21+,22+,24+,25+,27+,29+,30+,31+/m1/s1
AuxInfo	1/0/N:30,31,28,29,1,2,3,4,6,5,24,25,16,17,7,10,11,12,9,8,20,21,14,18,22,13,19,15,23,26,27,33,34,38,39,41,42,32,40,43,36,37,46,47,44,35,45/E:(5,6)(7,8)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;;s18;s19;s18;s19;s20;s21;s22;s23;s16;s17;s24;s25;d14;d16;d17;s9s13;s24s26;s25s27;s10;s12;s18;s20;s21;s22;s11s26;s15s27;s16s19;s17s23;s1;s2;s3;s4;s5;s6;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s38;s39;s40;s41;s42;s43;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.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;3.7516,-5.4617,0;2.254,-3.1884,0;-4.009,.7688,0;4.626,-3.9666,0;-4.3602,1.7051,0;5.6125,-3.8024,0;-3.0235,.5991,0;3.9861,-3.1982,0;-3.7195,2.4796,0;5.9625,-2.8601,0;-2.3827,1.3736,0;4.3361,-2.2559,0;2.8827,-5.9568,0;2.2484,-4.1884,0;-3.1388,4.1304,0;7.1015,-1.5314,0;2.5998,-1.5032,0;4.6148,-5.9666,0;1.3909,-2.6835,0;2.6052,1.5109,0;-2.7274,2.3177,0;5.3261,-2.0821,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.9986,-.9812,0;-5.868,.8167,0;5.5975,-5.5523,0;-1.5027,-.2669,0;-1.5182,1.8762,0;4.3408,-.5059,0;3.7572,-4.4617,0;3.1229,-2.6933,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;-4.5007,.678,0;4.7935,-4.4378,0;-4.6847,2.0855,0;6.1042,-3.8929,0;-3.1921,.1284,0;3.6629,-3.5797,0;-4.1547,2.7257,0;6.3934,-3.1138,0;-2.0594,.9921,0;3.8441,-2.1668,0;2.6352,-5.5224,0;3.1303,-6.3913,0;2.4483,-6.2044,0;2.7484,-4.1912,0;1.7484,-4.1856,0;2.2456,-4.6884,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;6.7219,-1.206,0;7.4269,-1.1518,0;7.4811,-1.8568,0;7.3876,2.7495,0;.4343,-1.7476,0;-4.4301,-1.2338,0;-6.3032,1.0628,0;6.0284,-5.806,0;-1.4997,-.7669,0;
Duplicates	ChEBI184755_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184755_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184755_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184755_s0.sdf