CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194128_t1 (107450)

Formula C₂₈H₁₆O₁₂

MW 544.43

InChIKey FWJHQWCRXXCBSI-QHLVHSDKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 58

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.64

logP 3.091

PSA 222.26

MR 143.368

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.05951

PM7_Total_Energy_ev -7195.7378

PM7_Electronic_Energy_ev -64116.81282

PM7_Dipole_Debye 16.98349

PM7_Point_Group C2

PM7_HOMO_Energy_ev -2.202

PM7_LUMO_Energy_ev 3.243

PM7_COSMO_Area_square_ang 469.79

PM7_COSMO_Volue_cubic_ang 557.51

PM7_Electron_Affinity_ev -3.243

PM7_Ionization_Energy_ev 2.202

PM7_Energy_Gap_ev 5.445

PM7_Global_Hardness_ev 2.7225

PM7_Global_Softness_ev 0.3673094582185491

PM7_Chemical_Potential_ev 0.5205

PM7_Electronigativity_ev -0.5205

PM7_Back_Donation_Energy_ev -0.680625

PM7_Electrophilicity_ev 0.049755785123966945

OPENEYE_Name 9-[4,5-dihydroxy-2-(hydroxymethyl)-6-oxido-8-oxo-benzo[g]chromen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)-8-oxo-benzo[g]chromen-6-olate

SMILES c1c2c(c(cc(=O)c2c3c4cc5c(c(c4c(cc3=O)[O-])O)c(cc(o5)CO)O)[O-])c(c6c1oc(cc6O)CO)O

Canonical_SMILES OCc1cc(O)c2c(o1)cc1c(c2O)c(O)cc(=O)c1c1c(=O)cc(c2c1cc1oc(CO)cc(c1c2O)O)O

InChI 1/C28H18O12/c29-7-9-1-13(31)25-19(39-9)3-11-21(15(33)5-17(35)23(11)27(25)37)22-12-4-20-26(14(32)2-10(8-30)40-20)28(38)24(12)18(36)6-16(22)34/h1-6,29-32,35-38H,7-8H2/p-2/fC28H16O12/h35-36h/q-2

InChI_3D 1S/C28H18O12/c29-7-9-1-13(31)25-19(39-9)3-11-21(15(33)5-17(35)23(11)27(25)37)22-12-4-20-26(14(32)2-10(8-30)40-20)28(38)24(12)18(36)6-16(22)34/h1-6,29-32,35-38H,7-8H2

AuxInfo 1/1/N:21,22,1,2,3,4,27,28,25,26,5,6,23,24,17,18,15,16,13,14,9,10,7,8,11,12,19,20,39,40,29,30,35,36,33,34,37,38,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOO-O-OOOOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;d5;d6s9;;;d1s11;d2s12;d3s7;d4s8;s3s9;s4s10;d7s11;d8s12;;;d11s21;d12s22;d21;d22;s25;s26;s23;s24;s13s25;s14s26;s15;s16;d17;d18;s19;s20;s27;s28;s1;s2;s3;s4;s21;s22;s27;s27;s28;s28;s29;s30;s37;s38;s39;s40;/rC:-2.6116,-1.5073,0;.8634,-3.2621,0;;-1.7482,-4.7694,0;-1.7416,-1.0087,0;-.0066,-3.7607,0;-1.7419,-.0006,0;-.0063,-4.7688,0;-.8732,-1.5097,0;-.875,-3.2597,0;-3.4796,-.0028,0;1.7314,-4.7666,0;-3.4783,-1.0084,0;1.7301,-3.761,0;-.8739,.5065,0;-.8743,-5.2759,0;.0004,-1.0081,0;-1.7486,-3.7613,0;-2.6142,.5039,0;.866,-5.2733,0;-5.2154,-.0028,0;3.4672,-4.7666,0;-4.3475,.505,0;2.5993,-5.2744,0;-5.2154,-1.0084,0;3.4672,-3.761,0;-6.0807,-1.5096,0;4.3325,-3.2598,0;-4.3475,1.505,0;2.5993,-6.2744,0;-4.3475,-1.5062,0;2.5993,-3.2632,0;-.8756,1.5065,0;-.8726,-6.2759,0;.8659,-1.509,0;-2.6141,-3.2604,0;-2.6169,1.5039,0;.8687,-6.2733,0;-6.946,-2.0109,0;5.1978,-2.7585,0;-2.6121,-2.0073,0;.8639,-2.7621,0;.4332,.2497,0;-2.1814,-5.0191,0;-5.6491,.2459,0;3.9009,-5.0153,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;4.0819,-2.8271,0;4.5831,-3.6924,0;-4.7805,1.755,0;3.0323,-6.5244,0;-3.0505,1.7527,0;1.3023,-6.5221,0;-6.9453,-2.5109,0;5.1971,-2.2585,0;

Duplicates ChEBI194128_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194128_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194128_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194128_t1.sdf

Formula	C₂₈H₁₆O₁₂
MW	544.43
InChIKey	FWJHQWCRXXCBSI-QHLVHSDKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	58
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.64
logP	3.091
PSA	222.26
MR	143.368
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.05951
PM7_Total_Energy_ev	-7195.7378
PM7_Electronic_Energy_ev	-64116.81282
PM7_Dipole_Debye	16.98349
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-2.202
PM7_LUMO_Energy_ev	3.243
PM7_COSMO_Area_square_ang	469.79
PM7_COSMO_Volue_cubic_ang	557.51
PM7_Electron_Affinity_ev	-3.243
PM7_Ionization_Energy_ev	2.202
PM7_Energy_Gap_ev	5.445
PM7_Global_Hardness_ev	2.7225
PM7_Global_Softness_ev	0.3673094582185491
PM7_Chemical_Potential_ev	0.5205
PM7_Electronigativity_ev	-0.5205
PM7_Back_Donation_Energy_ev	-0.680625
PM7_Electrophilicity_ev	0.049755785123966945
OPENEYE_Name	9-[4,5-dihydroxy-2-(hydroxymethyl)-6-oxido-8-oxo-benzo[g]chromen-9-yl]-4,5-dihydroxy-2-(hydroxymethyl)-8-oxo-benzo[g]chromen-6-olate
SMILES	c1c2c(c(cc(=O)c2c3c4cc5c(c(c4c(cc3=O)[O-])O)c(cc(o5)CO)O)[O-])c(c6c1oc(cc6O)CO)O
Canonical_SMILES	OCc1cc(O)c2c(o1)cc1c(c2O)c(O)cc(=O)c1c1c(=O)cc(c2c1cc1oc(CO)cc(c1c2O)O)O
InChI	1/C28H18O12/c29-7-9-1-13(31)25-19(39-9)3-11-21(15(33)5-17(35)23(11)27(25)37)22-12-4-20-26(14(32)2-10(8-30)40-20)28(38)24(12)18(36)6-16(22)34/h1-6,29-32,35-38H,7-8H2/p-2/fC28H16O12/h35-36h/q-2
InChI_3D	1S/C28H18O12/c29-7-9-1-13(31)25-19(39-9)3-11-21(15(33)5-17(35)23(11)27(25)37)22-12-4-20-26(14(32)2-10(8-30)40-20)28(38)24(12)18(36)6-16(22)34/h1-6,29-32,35-38H,7-8H2
AuxInfo	1/1/N:21,22,1,2,3,4,27,28,25,26,5,6,23,24,17,18,15,16,13,14,9,10,7,8,11,12,19,20,39,40,29,30,35,36,33,34,37,38,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOO-O-OOOOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;d5;d6s9;;;d1s11;d2s12;d3s7;d4s8;s3s9;s4s10;d7s11;d8s12;;;d11s21;d12s22;d21;d22;s25;s26;s23;s24;s13s25;s14s26;s15;s16;d17;d18;s19;s20;s27;s28;s1;s2;s3;s4;s21;s22;s27;s27;s28;s28;s29;s30;s37;s38;s39;s40;/rC:-2.6116,-1.5073,0;.8634,-3.2621,0;;-1.7482,-4.7694,0;-1.7416,-1.0087,0;-.0066,-3.7607,0;-1.7419,-.0006,0;-.0063,-4.7688,0;-.8732,-1.5097,0;-.875,-3.2597,0;-3.4796,-.0028,0;1.7314,-4.7666,0;-3.4783,-1.0084,0;1.7301,-3.761,0;-.8739,.5065,0;-.8743,-5.2759,0;.0004,-1.0081,0;-1.7486,-3.7613,0;-2.6142,.5039,0;.866,-5.2733,0;-5.2154,-.0028,0;3.4672,-4.7666,0;-4.3475,.505,0;2.5993,-5.2744,0;-5.2154,-1.0084,0;3.4672,-3.761,0;-6.0807,-1.5096,0;4.3325,-3.2598,0;-4.3475,1.505,0;2.5993,-6.2744,0;-4.3475,-1.5062,0;2.5993,-3.2632,0;-.8756,1.5065,0;-.8726,-6.2759,0;.8659,-1.509,0;-2.6141,-3.2604,0;-2.6169,1.5039,0;.8687,-6.2733,0;-6.946,-2.0109,0;5.1978,-2.7585,0;-2.6121,-2.0073,0;.8639,-2.7621,0;.4332,.2497,0;-2.1814,-5.0191,0;-5.6491,.2459,0;3.9009,-5.0153,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;4.0819,-2.8271,0;4.5831,-3.6924,0;-4.7805,1.755,0;3.0323,-6.5244,0;-3.0505,1.7527,0;1.3023,-6.5221,0;-6.9453,-2.5109,0;5.1971,-2.2585,0;
Duplicates	ChEBI194128_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194128_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194128_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194128_t1.sdf