CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37386 (12061)

Formula C₁₇H₁₄O₇

MW 330.29

InChIKey RNXZPKOEJUFJON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.9044

PSA 113.29

MR 83.768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.38993

PM7_Total_Energy_ev -4342.84144

PM7_Electronic_Energy_ev -31025.81557

PM7_Dipole_Debye 5.52304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -1.828

PM7_COSMO_Area_square_ang 312.77

PM7_COSMO_Volue_cubic_ang 353.94

PM7_Electron_Affinity_ev 1.828

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -5.6875

PM7_Electronigativity_ev 5.6875

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 4.190653744008292

OPENEYE_Name 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-anthracene-9,10-dione

SMILES c1c2c(c(c(c1C)O)OC)C(=O)c3c(cc(c(c3O)OC)O)C2=O

Canonical_SMILES COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)c(c(c1)O)OC

InChI 1/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3

InChI_3D 1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3

AuxInfo 1/0/N:15,17,16,1,2,7,3,4,8,6,5,11,13,14,9,12,10,20,22,18,19,21,24,23/rA:38nCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s1;s2;d6;d5;d7s10;d8s9;s3s4;s5s6;s7;;;d13;d14;s8;s9;s11;s10s16;s12s17;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;/rC:.8679,-.4978,0;4.3422,-.5013,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;;5.2158,.0003,0;4.3415,1.5149,0;.8679,1.5134,0;0,1.0056,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8653,-.5012,0;.0019,3.0134,0;6.0824,2.5078,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0813,-.5006,0;4.3398,2.5149,0;-.8675,1.5031,0;.8679,2.5134,0;6.0817,1.5078,0;.8677,-.9978,0;4.3417,-1.0013,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-.2481,2.5804,0;-.4311,3.2634,0;.2519,3.4464,0;5.5824,2.5082,0;6.5824,2.5075,0;6.0827,3.0078,0;6.5146,-.251,0;3.9063,2.7641,0;-1.2998,1.2518,0;

Duplicates ChEBI37386

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37386.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37386.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37386.sdf

Formula	C₁₇H₁₄O₇
MW	330.29
InChIKey	RNXZPKOEJUFJON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.9044
PSA	113.29
MR	83.768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.38993
PM7_Total_Energy_ev	-4342.84144
PM7_Electronic_Energy_ev	-31025.81557
PM7_Dipole_Debye	5.52304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-1.828
PM7_COSMO_Area_square_ang	312.77
PM7_COSMO_Volue_cubic_ang	353.94
PM7_Electron_Affinity_ev	1.828
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-5.6875
PM7_Electronigativity_ev	5.6875
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	4.190653744008292
OPENEYE_Name	1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-anthracene-9,10-dione
SMILES	c1c2c(c(c(c1C)O)OC)C(=O)c3c(cc(c(c3O)OC)O)C2=O
Canonical_SMILES	COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)c(c(c1)O)OC
InChI	1/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3
InChI_3D	1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3
AuxInfo	1/0/N:15,17,16,1,2,7,3,4,8,6,5,11,13,14,9,12,10,20,22,18,19,21,24,23/rA:38nCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s1;s2;d6;d5;d7s10;d8s9;s3s4;s5s6;s7;;;d13;d14;s8;s9;s11;s10s16;s12s17;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;/rC:.8679,-.4978,0;4.3422,-.5013,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;;5.2158,.0003,0;4.3415,1.5149,0;.8679,1.5134,0;0,1.0056,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8653,-.5012,0;.0019,3.0134,0;6.0824,2.5078,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0813,-.5006,0;4.3398,2.5149,0;-.8675,1.5031,0;.8679,2.5134,0;6.0817,1.5078,0;.8677,-.9978,0;4.3417,-1.0013,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-.2481,2.5804,0;-.4311,3.2634,0;.2519,3.4464,0;5.5824,2.5082,0;6.5824,2.5075,0;6.0827,3.0078,0;6.5146,-.251,0;3.9063,2.7641,0;-1.2998,1.2518,0;
Duplicates	ChEBI37386
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37386.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37386.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37386.sdf