CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04253_t0 (4564)

Formula C₉H₈N₄O₅

MW 252.19

InChIKey WOCXQMCIOTUMJV-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.14

logP 2.0164

PSA 145.42

MR 64.0479

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.61331

PM7_Total_Energy_ev -3426.98465

PM7_Electronic_Energy_ev -20438.27103

PM7_Dipole_Debye 4.11961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.916

PM7_LUMO_Energy_ev -2.138

PM7_COSMO_Area_square_ang 248.47

PM7_COSMO_Volue_cubic_ang 266.35

PM7_Electron_Affinity_ev 2.138

PM7_Ionization_Energy_ev 10.916

PM7_Energy_Gap_ev 8.778

PM7_Global_Hardness_ev 4.389

PM7_Global_Softness_ev 0.227842333105491

PM7_Chemical_Potential_ev -6.527

PM7_Electronigativity_ev 6.527

PM7_Back_Donation_Energy_ev -1.09725

PM7_Electrophilicity_ev 4.853238664843928

OPENEYE_Name 5-(aziridin-1-yl)-2,4-dinitro-benzamide

SMILES c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O)N

Canonical_SMILES NC(=O)c1cc(N2CC2)c(cc1[N](=O)O)[N](=O)O

InChI 1/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)/f/h10H2

InChI_3D 1S/C9H10N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)(H,15,16)(H,17,18)

AuxInfo 1/1/N:8,9,1,2,3,5,4,6,7,11,10,12,13,16,14,17,15,18/E:(1,2)(15,16)(17,18)/F:m/E:m/CRV:12.5,13.5/rA:26nCCCCCCCCCNNN+N+O-O-OOOHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;s8;s4s8s9;s7;s5;s6;s12;s13;d7;d12;d13;s1;s2;s8;s8;s9;s9;s11;s11;/rC:1.372,2.3682,0;-.3631,3.3733,0;1.3721,3.3683,0;.5,1.8682,0;.5089,3.8733,0;-.372,2.3682,0;2.2396,3.8657,0;;1,0,0;.5,.8682,0;3.1041,3.3632,0;.5133,4.8733,0;-1.2395,1.8708,0;-.3505,5.3771,0;-1.2424,.8708,0;2.2425,4.8657,0;1.3816,5.3695,0;-2.104,2.3733,0;1.8046,2.1176,0;-.7946,3.6259,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;3.5378,3.6119,0;3.1026,2.8632,0;

Duplicates DB04253_t0;DB04253_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04253_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04253_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04253_t0.sdf

Formula	C₉H₈N₄O₅
MW	252.19
InChIKey	WOCXQMCIOTUMJV-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.14
logP	2.0164
PSA	145.42
MR	64.0479
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.61331
PM7_Total_Energy_ev	-3426.98465
PM7_Electronic_Energy_ev	-20438.27103
PM7_Dipole_Debye	4.11961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.916
PM7_LUMO_Energy_ev	-2.138
PM7_COSMO_Area_square_ang	248.47
PM7_COSMO_Volue_cubic_ang	266.35
PM7_Electron_Affinity_ev	2.138
PM7_Ionization_Energy_ev	10.916
PM7_Energy_Gap_ev	8.778
PM7_Global_Hardness_ev	4.389
PM7_Global_Softness_ev	0.227842333105491
PM7_Chemical_Potential_ev	-6.527
PM7_Electronigativity_ev	6.527
PM7_Back_Donation_Energy_ev	-1.09725
PM7_Electrophilicity_ev	4.853238664843928
OPENEYE_Name	5-(aziridin-1-yl)-2,4-dinitro-benzamide
SMILES	c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
Canonical_SMILES	NC(=O)c1cc(N2CC2)c(cc1[N](=O)O)[N](=O)O
InChI	1/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)/f/h10H2
InChI_3D	1S/C9H10N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)(H,15,16)(H,17,18)
AuxInfo	1/1/N:8,9,1,2,3,5,4,6,7,11,10,12,13,16,14,17,15,18/E:(1,2)(15,16)(17,18)/F:m/E:m/CRV:12.5,13.5/rA:26nCCCCCCCCCNNN+N+O-O-OOOHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;s8;s4s8s9;s7;s5;s6;s12;s13;d7;d12;d13;s1;s2;s8;s8;s9;s9;s11;s11;/rC:1.372,2.3682,0;-.3631,3.3733,0;1.3721,3.3683,0;.5,1.8682,0;.5089,3.8733,0;-.372,2.3682,0;2.2396,3.8657,0;;1,0,0;.5,.8682,0;3.1041,3.3632,0;.5133,4.8733,0;-1.2395,1.8708,0;-.3505,5.3771,0;-1.2424,.8708,0;2.2425,4.8657,0;1.3816,5.3695,0;-2.104,2.3733,0;1.8046,2.1176,0;-.7946,3.6259,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;3.5378,3.6119,0;3.1026,2.8632,0;
Duplicates	DB04253_t0;DB04253_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04253_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04253_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04253_t0.sdf