CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31956 (9937)

Formula C₂₀H₁₆O₇

MW 368.34

InChIKey ZJSLMQLVFYXGOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 1.1338

PSA 124.29

MR 94.1474

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.89085

PM7_Total_Energy_ev -4737.79835

PM7_Electronic_Energy_ev -36620.54476

PM7_Dipole_Debye 3.65559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -2.157

PM7_COSMO_Area_square_ang 344.48

PM7_COSMO_Volue_cubic_ang 394.36

PM7_Electron_Affinity_ev 2.157

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 6.945

PM7_Global_Hardness_ev 3.4725

PM7_Global_Softness_ev 0.28797696184305255

PM7_Chemical_Potential_ev -5.6295

PM7_Electronigativity_ev 5.6295

PM7_Back_Donation_Energy_ev -0.868125

PM7_Electrophilicity_ev 4.5631778617710586

OPENEYE_Name (5~{R},6~{R})-1,5,6-trihydroxy-3-(hydroxymethyl)-8-methoxy-5,6-dihydrobenzo[a]anthracene-7,12-dione

SMILES c1cc2c(c(c1)OC)C(=O)C3=C(C2=O)c4c(cc(cc4O)CO)C(C3O)O

Canonical_SMILES OCc1cc(O)c2c(c1)[C@@H](O)[C@@H](C1=C2C(=O)c2c(C1=O)c(OC)ccc2)O

InChI 1/C20H16O7/c1-27-12-4-2-3-9-14(12)19(25)16-15(17(9)23)13-10(18(24)20(16)26)5-8(7-21)6-11(13)22/h2-6,18,20-22,24,26H,7H2,1H3

InChI_3D 1S/C20H16O7/c1-27-12-4-2-3-9-14(12)19(25)16-15(17(9)23)13-10(18(24)20(16)26)5-8(7-21)6-11(13)22/h2-6,18,20-22,24,26H,7H2,1H3/t18-,20-/m1/s1

AuxInfo 1/0/N:19,1,2,3,4,5,20,10,6,9,12,11,8,7,13,16,14,17,15,18,26,23,21,24,22,25,27/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;;d4s8;s4d5;d3s7;s5d8;s8;s6s13;s7;d13s15;s9;s16s17;;s10;d14;d15;s12;s17;s18;s20;s11s19;s1;s2;s3;s4;s5;s17;s18;s19;s19;s19;s20;s20;s23;s24;s25;s26;/rC:-6.1156,-1.4914,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-.0106,-1.0132,0;-.874,.5136,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-.8877,-1.5106,0;;-5.2449,-2.9996,0;-1.7588,.0143,0;-2.6308,-1.4988,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-6.1093,-4.5005,0;.8705,.4921,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-2.6216,.5198,0;.0898,-2.3477,0;-.6548,-4.3574,0;1.7411,.9842,0;-5.2438,-3.9996,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;.4201,-1.2671,0;-.8696,1.0136,0;-.7291,-2.9844,0;-2.0945,-3.3908,0;-6.3598,-4.0678,0;-5.8589,-4.9333,0;-6.5421,-4.751,0;.6245,.9274,0;1.1166,.0569,0;-2.6185,1.0198,0;.408,-2.7333,0;-.8288,-4.8261,0;1.7456,1.4842,0;

Duplicates ChEBI31956

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31956.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31956.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31956.sdf

Formula	C₂₀H₁₆O₇
MW	368.34
InChIKey	ZJSLMQLVFYXGOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	1.1338
PSA	124.29
MR	94.1474
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.89085
PM7_Total_Energy_ev	-4737.79835
PM7_Electronic_Energy_ev	-36620.54476
PM7_Dipole_Debye	3.65559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-2.157
PM7_COSMO_Area_square_ang	344.48
PM7_COSMO_Volue_cubic_ang	394.36
PM7_Electron_Affinity_ev	2.157
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	6.945
PM7_Global_Hardness_ev	3.4725
PM7_Global_Softness_ev	0.28797696184305255
PM7_Chemical_Potential_ev	-5.6295
PM7_Electronigativity_ev	5.6295
PM7_Back_Donation_Energy_ev	-0.868125
PM7_Electrophilicity_ev	4.5631778617710586
OPENEYE_Name	(5~{R},6~{R})-1,5,6-trihydroxy-3-(hydroxymethyl)-8-methoxy-5,6-dihydrobenzo[a]anthracene-7,12-dione
SMILES	c1cc2c(c(c1)OC)C(=O)C3=C(C2=O)c4c(cc(cc4O)CO)C(C3O)O
Canonical_SMILES	OCc1cc(O)c2c(c1)[C@@H](O)[C@@H](C1=C2C(=O)c2c(C1=O)c(OC)ccc2)O
InChI	1/C20H16O7/c1-27-12-4-2-3-9-14(12)19(25)16-15(17(9)23)13-10(18(24)20(16)26)5-8(7-21)6-11(13)22/h2-6,18,20-22,24,26H,7H2,1H3
InChI_3D	1S/C20H16O7/c1-27-12-4-2-3-9-14(12)19(25)16-15(17(9)23)13-10(18(24)20(16)26)5-8(7-21)6-11(13)22/h2-6,18,20-22,24,26H,7H2,1H3/t18-,20-/m1/s1
AuxInfo	1/0/N:19,1,2,3,4,5,20,10,6,9,12,11,8,7,13,16,14,17,15,18,26,23,21,24,22,25,27/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;;d4s8;s4d5;d3s7;s5d8;s8;s6s13;s7;d13s15;s9;s16s17;;s10;d14;d15;s12;s17;s18;s20;s11s19;s1;s2;s3;s4;s5;s17;s18;s19;s19;s19;s20;s20;s23;s24;s25;s26;/rC:-6.1156,-1.4914,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-.0106,-1.0132,0;-.874,.5136,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-.8877,-1.5106,0;;-5.2449,-2.9996,0;-1.7588,.0143,0;-2.6308,-1.4988,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-6.1093,-4.5005,0;.8705,.4921,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-2.6216,.5198,0;.0898,-2.3477,0;-.6548,-4.3574,0;1.7411,.9842,0;-5.2438,-3.9996,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;.4201,-1.2671,0;-.8696,1.0136,0;-.7291,-2.9844,0;-2.0945,-3.3908,0;-6.3598,-4.0678,0;-5.8589,-4.9333,0;-6.5421,-4.751,0;.6245,.9274,0;1.1166,.0569,0;-2.6185,1.0198,0;.408,-2.7333,0;-.8288,-4.8261,0;1.7456,1.4842,0;
Duplicates	ChEBI31956
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31956.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31956.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31956.sdf