CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03035_t0 (3313)

Formula C₁₄H₇NO₆

MW 285.21

InChIKey RIYCICFDXLNQPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 2.196

PSA 124.26

MR 71.0365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.87214

PM7_Total_Energy_ev -3768.45357

PM7_Electronic_Energy_ev -24153.23232

PM7_Dipole_Debye 3.25235

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.027

PM7_LUMO_Energy_ev -2.514

PM7_COSMO_Area_square_ang 257.88

PM7_COSMO_Volue_cubic_ang 284.67

PM7_Electron_Affinity_ev 2.514

PM7_Ionization_Energy_ev 10.027

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -6.2705

PM7_Electronigativity_ev 6.2705

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 5.233484659922801

OPENEYE_Name 4,5-dihydroxy-1-nitro-anthracene-9,10-dione

SMILES c1cc2c(c(c1)O)C(=O)c3c(c(ccc3O)[N+](=O)[O-])C2=O

Canonical_SMILES O=C1c2cccc(c2C(=O)c2c1c(ccc2O)[N](=O)O)O

InChI 1/C14H7NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H

InChI_3D 1S/C14H8NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H,(H,20,21)

AuxInfo 1/0/N:1,2,4,3,5,6,10,11,12,8,7,9,13,14,15,20,21,17,18,16,19/E:(20,21)/CRV:15.5/rA:28nCCCCCCCCCCCCCCN+O-OOOOOHHHHHHH/rB:d1;;s1;d3;s2;;d6;s7;s3d7;d4s8;s5d9;s6s7;s8s9;s10;s15;d13;d14;d15;s11;s12;s1;s2;s3;s4;s5;s20;s21;/rC:;.8679,-.4978,0;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3412,-1.5013,0;5.2067,-2.0022,0;2.6028,-1.4989,0;2.5985,2.5123,0;3.4746,-2.0004,0;.8679,2.5134,0;4.3398,2.5149,0;-.4327,-.2506,0;.8677,-.9978,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.4349,2.7634,0;3.9063,2.7641,0;

Duplicates DB03035_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03035_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03035_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03035_t0.sdf

Formula	C₁₄H₇NO₆
MW	285.21
InChIKey	RIYCICFDXLNQPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	2.196
PSA	124.26
MR	71.0365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.87214
PM7_Total_Energy_ev	-3768.45357
PM7_Electronic_Energy_ev	-24153.23232
PM7_Dipole_Debye	3.25235
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.027
PM7_LUMO_Energy_ev	-2.514
PM7_COSMO_Area_square_ang	257.88
PM7_COSMO_Volue_cubic_ang	284.67
PM7_Electron_Affinity_ev	2.514
PM7_Ionization_Energy_ev	10.027
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-6.2705
PM7_Electronigativity_ev	6.2705
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	5.233484659922801
OPENEYE_Name	4,5-dihydroxy-1-nitro-anthracene-9,10-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(c(ccc3O)[N+](=O)[O-])C2=O
Canonical_SMILES	O=C1c2cccc(c2C(=O)c2c1c(ccc2O)[N](=O)O)O
InChI	1/C14H7NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H
InChI_3D	1S/C14H8NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H,(H,20,21)
AuxInfo	1/0/N:1,2,4,3,5,6,10,11,12,8,7,9,13,14,15,20,21,17,18,16,19/E:(20,21)/CRV:15.5/rA:28nCCCCCCCCCCCCCCN+O-OOOOOHHHHHHH/rB:d1;;s1;d3;s2;;d6;s7;s3d7;d4s8;s5d9;s6s7;s8s9;s10;s15;d13;d14;d15;s11;s12;s1;s2;s3;s4;s5;s20;s21;/rC:;.8679,-.4978,0;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3412,-1.5013,0;5.2067,-2.0022,0;2.6028,-1.4989,0;2.5985,2.5123,0;3.4746,-2.0004,0;.8679,2.5134,0;4.3398,2.5149,0;-.4327,-.2506,0;.8677,-.9978,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.4349,2.7634,0;3.9063,2.7641,0;
Duplicates	DB03035_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03035_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03035_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03035_t0.sdf