CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184846_s0 (99536)

Formula C₃₀H₂₈O₉

MW 532.55

InChIKey HLFVQMCHVONVLR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 0.26

logP 3.6928

PSA 171.07

MR 143.096

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.49453

PM7_Total_Energy_ev -6720.0333

PM7_Electronic_Energy_ev -68994.64981

PM7_Dipole_Debye 7.07131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 447.39

PM7_COSMO_Volue_cubic_ang 606.65

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.3742090674183696

OPENEYE_Name (2~{S},3~{S})-8-[(1~{S},2~{S})-1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-2-(3-hydroxyphenyl)chromane-3,5,7-triol

SMILES c1cc(cc(c1)O)C2C(Cc3c(c(c(cc3O)O)C(c4ccc(cc4O)O)C(Cc5cccc(c5)O)O)O2)O

Canonical_SMILES Oc1cccc(c1)C[C@@H]([C@H](c1c(O)cc(c2c1O[C@@H](c1cccc(c1)O)[C@H](C2)O)O)c1ccc(cc1O)O)O

InChI 1/C30H28O9/c31-17-5-1-3-15(9-17)10-24(36)27(20-8-7-19(33)12-22(20)34)28-25(37)14-23(35)21-13-26(38)29(39-30(21)28)16-4-2-6-18(32)11-16/h1-9,11-12,14,24,26-27,29,31-38H,10,13H2

InChI_3D 1S/C30H28O9/c31-17-5-1-3-15(9-17)10-24(36)27(20-8-7-19(33)12-22(20)34)28-25(37)14-23(35)21-13-26(38)29(39-30(21)28)16-4-2-6-18(32)11-16/h1-9,11-12,14,24,26-27,29,31-38H,10,13H2/t24-,26-,27+,29-/m0/s1

AuxInfo 1/0/N:2,1,4,3,7,6,8,5,10,28,9,11,25,12,15,13,20,19,21,16,14,23,22,30,24,27,29,17,26,18,33,32,34,36,35,39,37,38,31/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;;;;;s3d9;;s4d10;s5;;d14s17;d6s9;d7s10;s8d11;d12s14;s11d16;s12d17;s14;s13;s25s26;s15;s16s17;s28s29;s18s26;s19;s20;s21;s22;s23;s24;s27;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s27;s28;s28;s29;s30;s32;s33;s34;s35;s36;s37;s38;s39;/rC:5.414,3.756,0;-3.6342,4.1319,0;5.0654,2.8187,0;-2.6342,4.1279,0;-.0051,4.7635,0;4.7711,4.5287,0;-4.1378,3.2619,0;-.0055,5.7636,0;3.4374,3.4189,0;-2.6362,2.3928,0;1.7296,5.7692,0;;4.0803,2.6463,0;1.736,-.0012,0;-2.1326,3.2627,0;.867,4.2638,0;.868,1.5138,0;1.7374,1.0057,0;3.7795,4.3641,0;-3.6413,2.3879,0;.8574,6.2689,0;.868,-.4978,0;1.7388,4.7641,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-1.1326,3.2631,0;.8674,3.2638,0;-.1326,3.2634,0;2.6052,1.5109,0;3.1399,5.1328,0;-4.1423,1.5225,0;.8526,7.2689,0;.8675,-1.4978,0;2.6065,4.267,0;-.8675,1.5031,0;5.2002,.2965,0;-.1323,2.2634,0;5.9069,3.8401,0;-3.8831,4.5655,0;5.3852,2.4343,0;-2.3837,4.5606,0;-.4377,4.5127,0;4.9454,4.9973,0;-4.6378,3.2639,0;-.4394,6.0121,0;2.9449,3.3327,0;-2.3854,1.9602,0;2.161,6.0219,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-1.1324,2.7631,0;-1.1328,3.7631,0;1.3674,3.264,0;-.1328,3.7634,0;3.3128,5.6019,0;-4.6423,1.523,0;1.2845,7.521,0;1.3004,-1.748,0;2.6081,3.767,0;-1.2998,1.2518,0;5.5207,-.0873,0;.3008,2.0136,0;

Duplicates ChEBI184846_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184846_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184846_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184846_s0.sdf

Formula	C₃₀H₂₈O₉
MW	532.55
InChIKey	HLFVQMCHVONVLR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	0.26
logP	3.6928
PSA	171.07
MR	143.096
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.49453
PM7_Total_Energy_ev	-6720.0333
PM7_Electronic_Energy_ev	-68994.64981
PM7_Dipole_Debye	7.07131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	447.39
PM7_COSMO_Volue_cubic_ang	606.65
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.3742090674183696
OPENEYE_Name	(2~{S},3~{S})-8-[(1~{S},2~{S})-1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-2-(3-hydroxyphenyl)chromane-3,5,7-triol
SMILES	c1cc(cc(c1)O)C2C(Cc3c(c(c(cc3O)O)C(c4ccc(cc4O)O)C(Cc5cccc(c5)O)O)O2)O
Canonical_SMILES	Oc1cccc(c1)C[C@@H]([C@H](c1c(O)cc(c2c1O[C@@H](c1cccc(c1)O)[C@H](C2)O)O)c1ccc(cc1O)O)O
InChI	1/C30H28O9/c31-17-5-1-3-15(9-17)10-24(36)27(20-8-7-19(33)12-22(20)34)28-25(37)14-23(35)21-13-26(38)29(39-30(21)28)16-4-2-6-18(32)11-16/h1-9,11-12,14,24,26-27,29,31-38H,10,13H2
InChI_3D	1S/C30H28O9/c31-17-5-1-3-15(9-17)10-24(36)27(20-8-7-19(33)12-22(20)34)28-25(37)14-23(35)21-13-26(38)29(39-30(21)28)16-4-2-6-18(32)11-16/h1-9,11-12,14,24,26-27,29,31-38H,10,13H2/t24-,26-,27+,29-/m0/s1
AuxInfo	1/0/N:2,1,4,3,7,6,8,5,10,28,9,11,25,12,15,13,20,19,21,16,14,23,22,30,24,27,29,17,26,18,33,32,34,36,35,39,37,38,31/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;;;;;s3d9;;s4d10;s5;;d14s17;d6s9;d7s10;s8d11;d12s14;s11d16;s12d17;s14;s13;s25s26;s15;s16s17;s28s29;s18s26;s19;s20;s21;s22;s23;s24;s27;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s27;s28;s28;s29;s30;s32;s33;s34;s35;s36;s37;s38;s39;/rC:5.414,3.756,0;-3.6342,4.1319,0;5.0654,2.8187,0;-2.6342,4.1279,0;-.0051,4.7635,0;4.7711,4.5287,0;-4.1378,3.2619,0;-.0055,5.7636,0;3.4374,3.4189,0;-2.6362,2.3928,0;1.7296,5.7692,0;;4.0803,2.6463,0;1.736,-.0012,0;-2.1326,3.2627,0;.867,4.2638,0;.868,1.5138,0;1.7374,1.0057,0;3.7795,4.3641,0;-3.6413,2.3879,0;.8574,6.2689,0;.868,-.4978,0;1.7388,4.7641,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-1.1326,3.2631,0;.8674,3.2638,0;-.1326,3.2634,0;2.6052,1.5109,0;3.1399,5.1328,0;-4.1423,1.5225,0;.8526,7.2689,0;.8675,-1.4978,0;2.6065,4.267,0;-.8675,1.5031,0;5.2002,.2965,0;-.1323,2.2634,0;5.9069,3.8401,0;-3.8831,4.5655,0;5.3852,2.4343,0;-2.3837,4.5606,0;-.4377,4.5127,0;4.9454,4.9973,0;-4.6378,3.2639,0;-.4394,6.0121,0;2.9449,3.3327,0;-2.3854,1.9602,0;2.161,6.0219,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-1.1324,2.7631,0;-1.1328,3.7631,0;1.3674,3.264,0;-.1328,3.7634,0;3.3128,5.6019,0;-4.6423,1.523,0;1.2845,7.521,0;1.3004,-1.748,0;2.6081,3.767,0;-1.2998,1.2518,0;5.5207,-.0873,0;.3008,2.0136,0;
Duplicates	ChEBI184846_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184846_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184846_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184846_s0.sdf