CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192394 (106017)

Formula C₁₆H₁₄N₂O₈

MW 362.3

InChIKey NNFRZBVKYJQYDZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.59

logP 0.164

PSA 162

MR 86.3776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.06483

PM7_Total_Energy_ev -4884.31527

PM7_Electronic_Energy_ev -36390.68571

PM7_Dipole_Debye 1.39823

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.081

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 325.66

PM7_COSMO_Volue_cubic_ang 374.95

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 8.081

PM7_Energy_Gap_ev 6.477

PM7_Global_Hardness_ev 3.2385

PM7_Global_Softness_ev 0.3087849312953528

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -0.809625

PM7_Electrophilicity_ev 3.6204734058977923

OPENEYE_Name 1,5-dihydroxy-4,8-bis[hydroxy(hydroxymethyl)amino]anthracene-9,10-dione

SMILES c1cc(c2c(c1N(CO)O)C(=O)c3c(c(ccc3O)N(CO)O)C2=O)O

Canonical_SMILES OCN(c1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)N(CO)O)O)O

InChI 1/C16H14N2O8/c19-5-17(25)7-1-3-9(21)13-11(7)15(23)14-10(22)4-2-8(18(26)6-20)12(14)16(13)24/h1-4,19-22,25-26H,5-6H2

InChI_3D 1S/C16H14N2O8/c19-5-17(25)7-1-3-9(21)13-11(7)15(23)14-10(22)4-2-8(18(26)6-20)12(14)16(13)24/h1-4,19-22,25-26H,5-6H2

AuxInfo 1/0/N:1,2,3,4,15,16,9,10,11,12,5,6,7,8,13,14,17,18,23,24,21,22,19,20,25,26/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)/rA:40cCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d5;s2d6;s3d7;s4d8;s5s8;s6s7;;;s9s15;s10s16;d13;d14;s11;s12;s15;s16;s17;s18;s1;s2;s3;s4;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;/rC:0,1.0056,0;5.2158,.0003,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8679,1.5134,0;4.3422,-.5013,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;.0019,3.0134,0;5.2067,-2.0022,0;.8679,2.5134,0;4.3412,-1.5013,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3398,2.5149,0;-.8642,3.5134,0;6.0722,-2.5031,0;1.7339,3.0134,0;3.4746,-2.0004,0;-.4337,1.2543,0;5.6486,-.2501,0;-.4327,-.2506,0;5.6486,1.2581,0;-.2481,2.5804,0;.2519,3.4464,0;5.4571,-1.5694,0;4.9562,-2.4349,0;1.3005,-1.7479,0;3.9063,2.7641,0;-1.2972,3.2634,0;6.5055,-2.2535,0;1.7339,3.5134,0;3.4741,-2.5004,0;

Duplicates ChEBI192394

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192394.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192394.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192394.sdf

Formula	C₁₆H₁₄N₂O₈
MW	362.3
InChIKey	NNFRZBVKYJQYDZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.59
logP	0.164
PSA	162
MR	86.3776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.06483
PM7_Total_Energy_ev	-4884.31527
PM7_Electronic_Energy_ev	-36390.68571
PM7_Dipole_Debye	1.39823
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.081
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	325.66
PM7_COSMO_Volue_cubic_ang	374.95
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	8.081
PM7_Energy_Gap_ev	6.477
PM7_Global_Hardness_ev	3.2385
PM7_Global_Softness_ev	0.3087849312953528
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-0.809625
PM7_Electrophilicity_ev	3.6204734058977923
OPENEYE_Name	1,5-dihydroxy-4,8-bis[hydroxy(hydroxymethyl)amino]anthracene-9,10-dione
SMILES	c1cc(c2c(c1N(CO)O)C(=O)c3c(c(ccc3O)N(CO)O)C2=O)O
Canonical_SMILES	OCN(c1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)N(CO)O)O)O
InChI	1/C16H14N2O8/c19-5-17(25)7-1-3-9(21)13-11(7)15(23)14-10(22)4-2-8(18(26)6-20)12(14)16(13)24/h1-4,19-22,25-26H,5-6H2
InChI_3D	1S/C16H14N2O8/c19-5-17(25)7-1-3-9(21)13-11(7)15(23)14-10(22)4-2-8(18(26)6-20)12(14)16(13)24/h1-4,19-22,25-26H,5-6H2
AuxInfo	1/0/N:1,2,3,4,15,16,9,10,11,12,5,6,7,8,13,14,17,18,23,24,21,22,19,20,25,26/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)/rA:40cCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d5;s2d6;s3d7;s4d8;s5s8;s6s7;;;s9s15;s10s16;d13;d14;s11;s12;s15;s16;s17;s18;s1;s2;s3;s4;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;/rC:0,1.0056,0;5.2158,.0003,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8679,1.5134,0;4.3422,-.5013,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;.0019,3.0134,0;5.2067,-2.0022,0;.8679,2.5134,0;4.3412,-1.5013,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3398,2.5149,0;-.8642,3.5134,0;6.0722,-2.5031,0;1.7339,3.0134,0;3.4746,-2.0004,0;-.4337,1.2543,0;5.6486,-.2501,0;-.4327,-.2506,0;5.6486,1.2581,0;-.2481,2.5804,0;.2519,3.4464,0;5.4571,-1.5694,0;4.9562,-2.4349,0;1.3005,-1.7479,0;3.9063,2.7641,0;-1.2972,3.2634,0;6.5055,-2.2535,0;1.7339,3.5134,0;3.4741,-2.5004,0;
Duplicates	ChEBI192394
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192394.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192394.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192394.sdf