CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199412 (2542373)

Formula C₁₇H₁₄O₇

MW 330.29

InChIKey NUIDZLWUURJBON-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 1.2077

PSA 135.29

MR 83.5828

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.90604

PM7_Total_Energy_ev -4344.38649

PM7_Electronic_Energy_ev -30524.60982

PM7_Dipole_Debye 3.05174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -2.092

PM7_COSMO_Area_square_ang 314.67

PM7_COSMO_Volue_cubic_ang 349.01

PM7_Electron_Affinity_ev 2.092

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 7.003

PM7_Global_Hardness_ev 3.5015

PM7_Global_Softness_ev 0.285591889190347

PM7_Chemical_Potential_ev -5.5935

PM7_Electronigativity_ev 5.5935

PM7_Back_Donation_Energy_ev -0.875375

PM7_Electrophilicity_ev 4.467691310866772

OPENEYE_Name 1,2,4,5-tetrahydroxy-7-[(2~{R})-2-hydroxypropyl]anthracene-9,10-dione

SMILES c1c2c(c(cc1CC(C)O)O)C(=O)c3c(c(c(cc3O)O)O)C2=O

Canonical_SMILES C[C@H](Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O)O

InChI 1/C17H14O7/c1-6(18)2-7-3-8-12(9(19)4-7)17(24)13-10(20)5-11(21)16(23)14(13)15(8)22/h3-6,18-21,23H,2H2,1H3

InChI_3D 1S/C17H14O7/c1-6(18)2-7-3-8-12(9(19)4-7)17(24)13-10(20)5-11(21)16(23)14(13)15(8)22/h3-6,18-21,23H,2H2,1H3/t6-/m1/s1

AuxInfo 1/0/N:15,16,1,2,3,17,8,4,9,10,11,5,6,7,13,12,14,24,20,21,22,18,23,19/rA:38cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;d1;s4;;d6;s1d2;s2d5;d3s6;s3;s7d11;s4s7;s5s6;;s8;s15s16;d13;d14;s9;s10;s11;s12;s17;s1;s2;s3;s15;s15;s15;s16;s16;s17;s20;s21;s22;s23;s24;/rC:.8679,1.5134,0;;5.2158,.0003,0;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0003,0;3.4735,1.0078,0;0,1.0056,0;.8679,-.4978,0;4.3422,-.5013,0;5.2154,1.0084,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;-2.6024,2.4981,0;-.8675,1.5031,0;-1.7349,2.0006,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3412,-1.5013,0;6.0817,1.5078,0;4.3398,2.5149,0;-2.2324,1.1331,0;.8679,2.0134,0;-.4327,-.2506,0;5.6486,-.2501,0;-2.8512,2.0643,0;-2.3537,2.9318,0;-3.0361,2.7468,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.4862,2.4343,0;1.3005,-1.7479,0;4.7739,-1.7517,0;6.0821,2.0078,0;3.9063,2.7641,0;-1.9812,.7008,0;

Duplicates CHEMBL5199412

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199412.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199412.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199412.sdf

Formula	C₁₇H₁₄O₇
MW	330.29
InChIKey	NUIDZLWUURJBON-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	1.2077
PSA	135.29
MR	83.5828
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.90604
PM7_Total_Energy_ev	-4344.38649
PM7_Electronic_Energy_ev	-30524.60982
PM7_Dipole_Debye	3.05174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-2.092
PM7_COSMO_Area_square_ang	314.67
PM7_COSMO_Volue_cubic_ang	349.01
PM7_Electron_Affinity_ev	2.092
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	7.003
PM7_Global_Hardness_ev	3.5015
PM7_Global_Softness_ev	0.285591889190347
PM7_Chemical_Potential_ev	-5.5935
PM7_Electronigativity_ev	5.5935
PM7_Back_Donation_Energy_ev	-0.875375
PM7_Electrophilicity_ev	4.467691310866772
OPENEYE_Name	1,2,4,5-tetrahydroxy-7-[(2~{R})-2-hydroxypropyl]anthracene-9,10-dione
SMILES	c1c2c(c(cc1CC(C)O)O)C(=O)c3c(c(c(cc3O)O)O)C2=O
Canonical_SMILES	C[C@H](Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O)O
InChI	1/C17H14O7/c1-6(18)2-7-3-8-12(9(19)4-7)17(24)13-10(20)5-11(21)16(23)14(13)15(8)22/h3-6,18-21,23H,2H2,1H3
InChI_3D	1S/C17H14O7/c1-6(18)2-7-3-8-12(9(19)4-7)17(24)13-10(20)5-11(21)16(23)14(13)15(8)22/h3-6,18-21,23H,2H2,1H3/t6-/m1/s1
AuxInfo	1/0/N:15,16,1,2,3,17,8,4,9,10,11,5,6,7,13,12,14,24,20,21,22,18,23,19/rA:38cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;d1;s4;;d6;s1d2;s2d5;d3s6;s3;s7d11;s4s7;s5s6;;s8;s15s16;d13;d14;s9;s10;s11;s12;s17;s1;s2;s3;s15;s15;s15;s16;s16;s17;s20;s21;s22;s23;s24;/rC:.8679,1.5134,0;;5.2158,.0003,0;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0003,0;3.4735,1.0078,0;0,1.0056,0;.8679,-.4978,0;4.3422,-.5013,0;5.2154,1.0084,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;-2.6024,2.4981,0;-.8675,1.5031,0;-1.7349,2.0006,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3412,-1.5013,0;6.0817,1.5078,0;4.3398,2.5149,0;-2.2324,1.1331,0;.8679,2.0134,0;-.4327,-.2506,0;5.6486,-.2501,0;-2.8512,2.0643,0;-2.3537,2.9318,0;-3.0361,2.7468,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.4862,2.4343,0;1.3005,-1.7479,0;4.7739,-1.7517,0;6.0821,2.0078,0;3.9063,2.7641,0;-1.9812,.7008,0;
Duplicates	CHEMBL5199412
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199412.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199412.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199412.sdf