CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11994 (9721)

Formula C₁₉H₁₂O₈

MW 368.3

InChIKey TYNLGDBUJLVSMA-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.0108

PSA 124.04

MR 89.7063

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.18771

PM7_Total_Energy_ev -4857.80788

PM7_Electronic_Energy_ev -36192.00912

PM7_Dipole_Debye 4.73965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.213

PM7_LUMO_Energy_ev -2.091

PM7_COSMO_Area_square_ang 336.31

PM7_COSMO_Volue_cubic_ang 397.5

PM7_Electron_Affinity_ev 2.091

PM7_Ionization_Energy_ev 10.213

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -6.152

PM7_Electronigativity_ev 6.152

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 4.659825658704753

OPENEYE_Name 4,5-diacetoxy-9,10-dioxo-anthracene-2-carboxylic acid

SMILES c1cc2c(c(c1)OC(=O)C)C(=O)c3c(cc(cc3OC(=O)C)C(=O)O)C2=O

Canonical_SMILES CC(=O)Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1OC(=O)C)C(=O)O

InChI 1/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)

AuxInfo 1/1/N:18,19,1,2,3,4,5,16,17,10,6,7,11,12,8,9,13,14,15,23,24,20,21,22,25,26,27/E:(24,25)/F:18,19,1,2,3,4,5,16,17,10,6,7,11,12,8,9,13,14,15,23,24,20,21,25,22,26,27/rA:39nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;s10;;;s16;s17;d13;d14;d15;d16;d17;s15;s11s16;s12s17;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s25;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0817,1.5078,0;.0014,-1.9975,0;5.2067,-2.0022,0;.0011,-2.9975,0;6.0732,-1.5031,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.9475,1.0073,0;-.8645,-1.4972,0;5.2056,-3.0022,0;6.0824,2.5078,0;.8676,-1.4978,0;4.3412,-1.5013,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;5.6486,-.2501,0;.5011,-2.9977,0;-.4989,-2.9974,0;.0009,-3.4975,0;6.3228,-1.9364,0;5.8237,-1.0698,0;6.5065,-1.2535,0;6.5156,2.7576,0;

Duplicates DB11994

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11994.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11994.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11994.sdf

Formula	C₁₉H₁₂O₈
MW	368.3
InChIKey	TYNLGDBUJLVSMA-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.0108
PSA	124.04
MR	89.7063
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.18771
PM7_Total_Energy_ev	-4857.80788
PM7_Electronic_Energy_ev	-36192.00912
PM7_Dipole_Debye	4.73965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.213
PM7_LUMO_Energy_ev	-2.091
PM7_COSMO_Area_square_ang	336.31
PM7_COSMO_Volue_cubic_ang	397.5
PM7_Electron_Affinity_ev	2.091
PM7_Ionization_Energy_ev	10.213
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-6.152
PM7_Electronigativity_ev	6.152
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	4.659825658704753
OPENEYE_Name	4,5-diacetoxy-9,10-dioxo-anthracene-2-carboxylic acid
SMILES	c1cc2c(c(c1)OC(=O)C)C(=O)c3c(cc(cc3OC(=O)C)C(=O)O)C2=O
Canonical_SMILES	CC(=O)Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1OC(=O)C)C(=O)O
InChI	1/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
AuxInfo	1/1/N:18,19,1,2,3,4,5,16,17,10,6,7,11,12,8,9,13,14,15,23,24,20,21,22,25,26,27/E:(24,25)/F:18,19,1,2,3,4,5,16,17,10,6,7,11,12,8,9,13,14,15,23,24,20,21,25,22,26,27/rA:39nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;s10;;;s16;s17;d13;d14;d15;d16;d17;s15;s11s16;s12s17;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s25;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0817,1.5078,0;.0014,-1.9975,0;5.2067,-2.0022,0;.0011,-2.9975,0;6.0732,-1.5031,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.9475,1.0073,0;-.8645,-1.4972,0;5.2056,-3.0022,0;6.0824,2.5078,0;.8676,-1.4978,0;4.3412,-1.5013,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;5.6486,-.2501,0;.5011,-2.9977,0;-.4989,-2.9974,0;.0009,-3.4975,0;6.3228,-1.9364,0;5.8237,-1.0698,0;6.5065,-1.2535,0;6.5156,2.7576,0;
Duplicates	DB11994
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11994.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11994.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11994.sdf