CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03924 (4222)

Formula C₁₄H₁₀N₂O₄

MW 270.24

InChIKey QVEMRPAUHFWHRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 2.2

PSA 126.64

MR 72.6038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.8839

PM7_Total_Energy_ev -3408.23056

PM7_Electronic_Energy_ev -22533.90975

PM7_Dipole_Debye 4.76045

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.085

PM7_LUMO_Energy_ev -1.921

PM7_COSMO_Area_square_ang 252.83

PM7_COSMO_Volue_cubic_ang 275.25

PM7_Electron_Affinity_ev 1.921

PM7_Ionization_Energy_ev 8.085

PM7_Energy_Gap_ev 6.164

PM7_Global_Hardness_ev 3.082

PM7_Global_Softness_ev 0.3244646333549643

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -0.7705

PM7_Electrophilicity_ev 4.060676346528228

OPENEYE_Name 1,4-diamino-5,8-dihydroxy-anthracene-9,10-dione

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

Canonical_SMILES Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)O)N

InChI 1/C14H10N2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H,15-16H2

InChI_3D 1S/C14H10N2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H,15-16H2

AuxInfo 1/0/N:1,2,3,4,9,10,11,12,5,6,7,8,13,14,15,16,19,20,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:30nCCCCCCCCCCCCCCNNOOOOHHHHHHHHHH/rB:d1;;d3;;s5;;s7;s1d5;s2d6;s3d7;s4d8;s5s7;s6s8;s9;s10;d13;d14;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s19;s20;/rC:;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;.8676,-1.4978,0;.8679,2.5134,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3412,-1.5013,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;1.3005,-1.7479,0;.4345,-1.7477,0;1.3009,2.7634,0;.4349,2.7634,0;4.7739,-1.7517,0;3.9063,2.7641,0;

Duplicates DB03924

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03924.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03924.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03924.sdf

Formula	C₁₄H₁₀N₂O₄
MW	270.24
InChIKey	QVEMRPAUHFWHRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	2.2
PSA	126.64
MR	72.6038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.8839
PM7_Total_Energy_ev	-3408.23056
PM7_Electronic_Energy_ev	-22533.90975
PM7_Dipole_Debye	4.76045
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.085
PM7_LUMO_Energy_ev	-1.921
PM7_COSMO_Area_square_ang	252.83
PM7_COSMO_Volue_cubic_ang	275.25
PM7_Electron_Affinity_ev	1.921
PM7_Ionization_Energy_ev	8.085
PM7_Energy_Gap_ev	6.164
PM7_Global_Hardness_ev	3.082
PM7_Global_Softness_ev	0.3244646333549643
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-0.7705
PM7_Electrophilicity_ev	4.060676346528228
OPENEYE_Name	1,4-diamino-5,8-dihydroxy-anthracene-9,10-dione
SMILES	c1cc(c2c(c1N)C(=O)c3c(c(ccc3O)O)C2=O)N
Canonical_SMILES	Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)O)N
InChI	1/C14H10N2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H,15-16H2
InChI_3D	1S/C14H10N2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H,15-16H2
AuxInfo	1/0/N:1,2,3,4,9,10,11,12,5,6,7,8,13,14,15,16,19,20,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:30nCCCCCCCCCCCCCCNNOOOOHHHHHHHHHH/rB:d1;;d3;;s5;;s7;s1d5;s2d6;s3d7;s4d8;s5s7;s6s8;s9;s10;d13;d14;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s19;s20;/rC:;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;.8676,-1.4978,0;.8679,2.5134,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3412,-1.5013,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;1.3005,-1.7479,0;.4345,-1.7477,0;1.3009,2.7634,0;.4349,2.7634,0;4.7739,-1.7517,0;3.9063,2.7641,0;
Duplicates	DB03924
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03924.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03924.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03924.sdf