CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185183_s0 (99841)

Formula C₂₉H₃₀O₁₈

MW 666.55

InChIKey OQHJOYJQTQSHRY-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 18

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.87

logP -1.754

PSA 292.57

MR 150.903

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -688.04165

PM7_Total_Energy_ev -9281.35703

PM7_Electronic_Energy_ev -93783.51107

PM7_Dipole_Debye 6.7598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 555.68

PM7_COSMO_Volue_cubic_ang 708.46

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 3.205511907684753

OPENEYE_Name 3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-4-[(2~{R},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,5-dihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)OC5C(C(CO5)(CO)O)O)O)O

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

InChI 1/C29H30O18/c30-9-29(41)10-43-28(26(29)40)46-24-20(37)16(8-42-18(36)7-17(34)35)45-27(22(24)39)47-25-21(38)19-14(33)5-13(32)6-15(19)44-23(25)11-1-3-12(31)4-2-11/h1-6,16,20,22,24,26-28,30-33,37,39-41H,7-10H2,(H,34,35)/f/h34H

InChI_3D 1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)46-24-20(37)16(8-42-18(36)7-17(34)35)45-27(22(24)39)47-25-21(38)19-14(33)5-13(32)6-15(19)44-23(25)11-1-3-12(31)4-2-11/h1-6,16,20,22,24,26-28,30-33,37,39-41H,7-10H2,(H,34,35)/t16-,20+,22-,24+,26-,27+,28-,29+/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,5,27,28,29,18,7,10,11,12,9,23,16,17,8,20,14,21,13,19,15,22,24,25,26,44,36,37,38,31,39,32,40,30,41,42,43,46,34,33,35,47,45/E:(1,2)(3,4)(34,35)/F:1,2,3,4,6,5,27,28,29,18,7,10,11,12,9,23,16,17,8,20,14,21,13,19,15,22,24,25,26,44,36,37,38,39,31,32,40,30,41,42,43,46,34,33,35,47,45/E:(1,2)(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;;s19;s19;;s20;s21;s22;s18s22;s16s17;s23;s26;d14;d16;d17;s9s13;s18s25;s23s24;s10;s11;s12;s16;s20;s21;s22;s26;s29;s15s24;s17s28;s19s25;s1;s2;s3;s4;s5;s6;s18;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s28;s28;s29;s29;s36;s37;s38;s39;s40;s41;s42;s43;s44;/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;10.6874,.9355,0;9.3857,-.583,0;1.2754,-6.6307,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;2.8205,-6.1373,0;6.613,-2.4868,0;4.9866,-1.8826,0;2.2356,-5.3263,0;2.2267,-6.9439,0;10.0366,.1763,0;7.752,-1.1582,0;1.5076,-8.5393,0;2.5998,-1.5032,0;10.3553,1.8787,0;9.7178,-1.5262,0;2.6052,1.5109,0;1.2813,-5.6262,0;5.9766,-1.7088,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;11.6703,.7515,0;6.248,-5.179,0;3.7734,-2.3201,0;4.1147,-7.3153,0;3.09,-7.4486,0;1.0966,-9.4509,0;4.9893,-.8827,0;8.4028,-.3989,0;3.7561,-4.4598,0;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;.7784,-6.5759,0;1.1692,-7.1193,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;3.1935,-5.8044,0;7.0439,-2.7405,0;4.4946,-1.7935,0;2.0358,-4.8679,0;9.6569,.5017,0;10.4162,-.1492,0;8.1316,-1.4836,0;7.3724,-.8328,0;1.0517,-8.3338,0;1.9634,-8.7447,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;11.9957,1.1311,0;6.6789,-5.4327,0;3.339,-2.5676,0;4.591,-7.1633,0;3.0873,-7.9486,0;.5991,-9.5009,0;

Duplicates ChEBI185183_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185183_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185183_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185183_s0.sdf

Formula	C₂₉H₃₀O₁₈
MW	666.55
InChIKey	OQHJOYJQTQSHRY-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	18
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.87
logP	-1.754
PSA	292.57
MR	150.903
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-688.04165
PM7_Total_Energy_ev	-9281.35703
PM7_Electronic_Energy_ev	-93783.51107
PM7_Dipole_Debye	6.7598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	555.68
PM7_COSMO_Volue_cubic_ang	708.46
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	3.205511907684753
OPENEYE_Name	3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-4-[(2~{R},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,5-dihydroxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)OC5C(C(CO5)(CO)O)O)O)O
Canonical_SMILES	OC[C@]1(O)CO[C@@H]([C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)COC(=O)CC(=O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
InChI	1/C29H30O18/c30-9-29(41)10-43-28(26(29)40)46-24-20(37)16(8-42-18(36)7-17(34)35)45-27(22(24)39)47-25-21(38)19-14(33)5-13(32)6-15(19)44-23(25)11-1-3-12(31)4-2-11/h1-6,16,20,22,24,26-28,30-33,37,39-41H,7-10H2,(H,34,35)/f/h34H
InChI_3D	1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)46-24-20(37)16(8-42-18(36)7-17(34)35)45-27(22(24)39)47-25-21(38)19-14(33)5-13(32)6-15(19)44-23(25)11-1-3-12(31)4-2-11/h1-6,16,20,22,24,26-28,30-33,37,39-41H,7-10H2,(H,34,35)/t16-,20+,22-,24+,26-,27+,28-,29+/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,5,27,28,29,18,7,10,11,12,9,23,16,17,8,20,14,21,13,19,15,22,24,25,26,44,36,37,38,31,39,32,40,30,41,42,43,46,34,33,35,47,45/E:(1,2)(3,4)(34,35)/F:1,2,3,4,6,5,27,28,29,18,7,10,11,12,9,23,16,17,8,20,14,21,13,19,15,22,24,25,26,44,36,37,38,39,31,32,40,30,41,42,43,46,34,33,35,47,45/E:(1,2)(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;;s19;s19;;s20;s21;s22;s18s22;s16s17;s23;s26;d14;d16;d17;s9s13;s18s25;s23s24;s10;s11;s12;s16;s20;s21;s22;s26;s29;s15s24;s17s28;s19s25;s1;s2;s3;s4;s5;s6;s18;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s28;s28;s29;s29;s36;s37;s38;s39;s40;s41;s42;s43;s44;/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;10.6874,.9355,0;9.3857,-.583,0;1.2754,-6.6307,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;2.8205,-6.1373,0;6.613,-2.4868,0;4.9866,-1.8826,0;2.2356,-5.3263,0;2.2267,-6.9439,0;10.0366,.1763,0;7.752,-1.1582,0;1.5076,-8.5393,0;2.5998,-1.5032,0;10.3553,1.8787,0;9.7178,-1.5262,0;2.6052,1.5109,0;1.2813,-5.6262,0;5.9766,-1.7088,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;11.6703,.7515,0;6.248,-5.179,0;3.7734,-2.3201,0;4.1147,-7.3153,0;3.09,-7.4486,0;1.0966,-9.4509,0;4.9893,-.8827,0;8.4028,-.3989,0;3.7561,-4.4598,0;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;.7784,-6.5759,0;1.1692,-7.1193,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;3.1935,-5.8044,0;7.0439,-2.7405,0;4.4946,-1.7935,0;2.0358,-4.8679,0;9.6569,.5017,0;10.4162,-.1492,0;8.1316,-1.4836,0;7.3724,-.8328,0;1.0517,-8.3338,0;1.9634,-8.7447,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;11.9957,1.1311,0;6.6789,-5.4327,0;3.339,-2.5676,0;4.591,-7.1633,0;3.0873,-7.9486,0;.5991,-9.5009,0;
Duplicates	ChEBI185183_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185183_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185183_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185183_s0.sdf