CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184388_s0_t0 (99113)

Formula C₂₇H₂₀O₁₃

MW 552.45

InChIKey CMGRMMSVGCHWOK-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 13

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.58

logP 2.4522

PSA 234.67

MR 137.864

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -411.88522

PM7_Total_Energy_ev -7422.74333

PM7_Electronic_Energy_ev -69517.83899

PM7_Dipole_Debye 5.55764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -1.452

PM7_COSMO_Area_square_ang 448.6

PM7_COSMO_Volue_cubic_ang 581.39

PM7_Electron_Affinity_ev 1.452

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 7.228

PM7_Global_Hardness_ev 3.614

PM7_Global_Softness_ev 0.27670171555063644

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -0.9035

PM7_Electrophilicity_ev 3.5506856668511344

OPENEYE_Name [(2~{R},3~{S})-5,7-dihydroxy-2-(2,3,4,5-tetrahydroxy-6-oxo-benzo[7]annulen-8-yl)chroman-3-yl] 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2Cc3c(cc(cc3O)O)OC2c4cc5cc(c(c(c5c(c(=O)c4)O)O)O)O

Canonical_SMILES Oc1cc2O[C@@H]([C@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(=O)c(c2c(c1)cc(O)c(c2O)O)O

InChI 1/C27H20O13/c28-12-6-14(29)13-8-20(40-27(38)11-4-15(30)22(34)16(31)5-11)26(39-19(13)7-12)10-1-9-2-18(33)24(36)25(37)21(9)23(35)17(32)3-10/h1-7,20,26,28-31,33-34,36-37H,8H2,(H,32,35)/f/h35H

InChI_3D 1S/C27H20O13/c28-12-6-14(29)13-8-20(40-27(38)11-4-15(30)22(34)16(31)5-11)26(39-19(13)7-12)10-1-9-2-18(33)24(36)25(37)21(9)23(35)17(32)3-10/h1-7,20,26,28-31,33-34,36-37H,8H2,(H,32,35)/t20-,26+/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,4,3,25,16,18,5,10,6,11,8,9,23,19,7,27,17,12,20,22,21,26,24,33,34,31,32,28,36,35,37,39,38,29,30,40/E:(4,5)(15,16)(30,31)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;;;d13s14;s16;s13d15;d14;d17;s17;s19d21;s15s20;s5;s6;s18;s25s26;d23;d24;s7s26;s8;s9;s10;s11;s12;s19;s20;s21;s22;s24s27;s1;s2;s3;s4;s13;s14;s15;s25;s25;s26;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:7.4653,-1.0689,0;7.1678,.6404,0;.868,1.5138,0;;6.8265,-.2995,0;1.736,-.0012,0;1.7374,1.0057,0;8.4557,-.8965,0;8.1582,.8128,0;0,1.0057,0;.868,-.4978,0;8.8071,.0452,0;3.1194,2.6716,0;2.3701,4.1582,0;4.8297,2.044,0;3.2484,3.6801,0;4.1064,4.2043,0;3.8219,1.9422,0;2.3423,5.1627,0;5.0641,3.8581,0;4.0862,5.207,0;3.2003,5.687,0;5.3851,2.8941,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;6.3768,2.7658,0;5.4972,-1.4099,0;2.6052,1.5109,0;9.0945,-1.6659,0;8.4995,1.7527,0;-.8675,1.5031,0;.8675,-1.4978,0;9.7923,.2167,0;1.4635,5.6397,0;5.7801,4.5561,0;4.9402,5.7272,0;3.1743,6.6866,0;5.2002,.2965,0;7.2926,-1.5381,0;6.8467,1.0237,0;.8678,2.0138,0;-.4327,-.2506,0;2.6448,2.5145,0;1.9438,3.8969,0;5.0896,1.6168,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;8.921,-2.1348,0;8.9918,1.8399,0;-1.2998,1.2518,0;1.3004,-1.748,0;10.1128,-.1671,0;1.4503,6.1395,0;6.2614,4.4206,0;5.379,5.4875,0;3.6007,6.9478,0;

Duplicates ChEBI184388_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184388_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184388_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184388_s0_t0.sdf

Formula	C₂₇H₂₀O₁₃
MW	552.45
InChIKey	CMGRMMSVGCHWOK-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	13
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.58
logP	2.4522
PSA	234.67
MR	137.864
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-411.88522
PM7_Total_Energy_ev	-7422.74333
PM7_Electronic_Energy_ev	-69517.83899
PM7_Dipole_Debye	5.55764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-1.452
PM7_COSMO_Area_square_ang	448.6
PM7_COSMO_Volue_cubic_ang	581.39
PM7_Electron_Affinity_ev	1.452
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	7.228
PM7_Global_Hardness_ev	3.614
PM7_Global_Softness_ev	0.27670171555063644
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-0.9035
PM7_Electrophilicity_ev	3.5506856668511344
OPENEYE_Name	[(2~{R},3~{S})-5,7-dihydroxy-2-(2,3,4,5-tetrahydroxy-6-oxo-benzo[7]annulen-8-yl)chroman-3-yl] 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2Cc3c(cc(cc3O)O)OC2c4cc5cc(c(c(c5c(c(=O)c4)O)O)O)O
Canonical_SMILES	Oc1cc2O[C@@H]([C@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(=O)c(c2c(c1)cc(O)c(c2O)O)O
InChI	1/C27H20O13/c28-12-6-14(29)13-8-20(40-27(38)11-4-15(30)22(34)16(31)5-11)26(39-19(13)7-12)10-1-9-2-18(33)24(36)25(37)21(9)23(35)17(32)3-10/h1-7,20,26,28-31,33-34,36-37H,8H2,(H,32,35)/f/h35H
InChI_3D	1S/C27H20O13/c28-12-6-14(29)13-8-20(40-27(38)11-4-15(30)22(34)16(31)5-11)26(39-19(13)7-12)10-1-9-2-18(33)24(36)25(37)21(9)23(35)17(32)3-10/h1-7,20,26,28-31,33-34,36-37H,8H2,(H,32,35)/t20-,26+/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,4,3,25,16,18,5,10,6,11,8,9,23,19,7,27,17,12,20,22,21,26,24,33,34,31,32,28,36,35,37,39,38,29,30,40/E:(4,5)(15,16)(30,31)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;;;;d13s14;s16;s13d15;d14;d17;s17;s19d21;s15s20;s5;s6;s18;s25s26;d23;d24;s7s26;s8;s9;s10;s11;s12;s19;s20;s21;s22;s24s27;s1;s2;s3;s4;s13;s14;s15;s25;s25;s26;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;/rC:7.4653,-1.0689,0;7.1678,.6404,0;.868,1.5138,0;;6.8265,-.2995,0;1.736,-.0012,0;1.7374,1.0057,0;8.4557,-.8965,0;8.1582,.8128,0;0,1.0057,0;.868,-.4978,0;8.8071,.0452,0;3.1194,2.6716,0;2.3701,4.1582,0;4.8297,2.044,0;3.2484,3.6801,0;4.1064,4.2043,0;3.8219,1.9422,0;2.3423,5.1627,0;5.0641,3.8581,0;4.0862,5.207,0;3.2003,5.687,0;5.3851,2.8941,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;6.3768,2.7658,0;5.4972,-1.4099,0;2.6052,1.5109,0;9.0945,-1.6659,0;8.4995,1.7527,0;-.8675,1.5031,0;.8675,-1.4978,0;9.7923,.2167,0;1.4635,5.6397,0;5.7801,4.5561,0;4.9402,5.7272,0;3.1743,6.6866,0;5.2002,.2965,0;7.2926,-1.5381,0;6.8467,1.0237,0;.8678,2.0138,0;-.4327,-.2506,0;2.6448,2.5145,0;1.9438,3.8969,0;5.0896,1.6168,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;8.921,-2.1348,0;8.9918,1.8399,0;-1.2998,1.2518,0;1.3004,-1.748,0;10.1128,-.1671,0;1.4503,6.1395,0;6.2614,4.4206,0;5.379,5.4875,0;3.6007,6.9478,0;
Duplicates	ChEBI184388_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184388_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184388_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184388_s0_t0.sdf