CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11632_t0 (9334)

Formula C₁₅H₁₀Cl₂N₄O₆

MW 413.17

InChIKey ASOADIZOVZTJSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.3938

PSA 152.51

MR 99.848

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.72924

PM7_Total_Energy_ev -5020.6486

PM7_Electronic_Energy_ev -35433.63733

PM7_Dipole_Debye 6.53878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -2.016

PM7_COSMO_Area_square_ang 366.11

PM7_COSMO_Volue_cubic_ang 411.11

PM7_Electron_Affinity_ev 2.016

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 7.197

PM7_Global_Hardness_ev 3.5985

PM7_Global_Softness_ev 0.2778935667639294

PM7_Chemical_Potential_ev -5.6145

PM7_Electronigativity_ev 5.6145

PM7_Back_Donation_Energy_ev -0.899625

PM7_Electrophilicity_ev 4.37996529804085

OPENEYE_Name 5-[3-(2,5-dichloro-4,6-dimethyl-1-oxido-pyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitro-benzene-1,2-diol

SMILES c1c(cc(c(c1[N+](=O)[O-])O)O)c2nc(no2)c3c(c(c([n+](c3Cl)[O-])C)Cl)C

Canonical_SMILES CC1N(O)C(Cl)C(C(C1Cl)C)c1noc(n1)c1cc(O)c(c(c1)[N](=O)O)O

InChI 1/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3

InChI_3D 1S/C15H17Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-6,10-11,13,22-24H,1-2H3,(H,25,26)

AuxInfo 1/0/N:14,15,1,2,5,10,3,6,7,4,9,8,11,12,13,26,27,16,17,18,19,24,25,20,21,22,23/E:(25,26)/CRV:20.5,21.5/rA:37nCCCCCCCCCCCCCCCNNN+N+O-O-OOOOClClHHHHHHHHHH/rB:;d1s2;;d4;s1;d2;d6s7;s5;d9;s4;s4;s3;s5;s10;s12d13;d12;s10d11;s6;s18;s19;d19;s13s17;s7;s8;s9;s11;s1;s2;s14;s14;s14;s15;s15;s15;s24;s25;/rC:-2.6242,-2.9283,0;-4.2114,-2.2275,0;-3.2168,-2.1228,0;-.8675,.4975,0;;-3.0302,-3.8478,0;-4.6174,-3.147,0;-4.0289,-3.9619,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.7328,-.0038,0;-2.8129,-1.208,0;0,-1,0;2.3856,2.3732,0;-1.8348,-1,0;-2.6479,.4034,0;0,2.0104,0;-2.4376,-4.6533,0;0,3.0104,0;-1.4437,-4.5428,0;-2.8388,-5.5693,0;-3.3184,-.3447,0;-5.6119,-3.2517,0;-4.4328,-4.8766,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.1272,-2.8738,0;-4.5059,-1.8234,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-5.8152,-3.7085,0;-4.1377,-5.2803,0;

Duplicates DB11632_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11632_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11632_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11632_t0.sdf

Formula	C₁₅H₁₀Cl₂N₄O₆
MW	413.17
InChIKey	ASOADIZOVZTJSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.3938
PSA	152.51
MR	99.848
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.72924
PM7_Total_Energy_ev	-5020.6486
PM7_Electronic_Energy_ev	-35433.63733
PM7_Dipole_Debye	6.53878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-2.016
PM7_COSMO_Area_square_ang	366.11
PM7_COSMO_Volue_cubic_ang	411.11
PM7_Electron_Affinity_ev	2.016
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	7.197
PM7_Global_Hardness_ev	3.5985
PM7_Global_Softness_ev	0.2778935667639294
PM7_Chemical_Potential_ev	-5.6145
PM7_Electronigativity_ev	5.6145
PM7_Back_Donation_Energy_ev	-0.899625
PM7_Electrophilicity_ev	4.37996529804085
OPENEYE_Name	5-[3-(2,5-dichloro-4,6-dimethyl-1-oxido-pyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitro-benzene-1,2-diol
SMILES	c1c(cc(c(c1[N+](=O)[O-])O)O)c2nc(no2)c3c(c(c([n+](c3Cl)[O-])C)Cl)C
Canonical_SMILES	CC1N(O)C(Cl)C(C(C1Cl)C)c1noc(n1)c1cc(O)c(c(c1)[N](=O)O)O
InChI	1/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
InChI_3D	1S/C15H17Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-6,10-11,13,22-24H,1-2H3,(H,25,26)
AuxInfo	1/0/N:14,15,1,2,5,10,3,6,7,4,9,8,11,12,13,26,27,16,17,18,19,24,25,20,21,22,23/E:(25,26)/CRV:20.5,21.5/rA:37nCCCCCCCCCCCCCCCNNN+N+O-O-OOOOClClHHHHHHHHHH/rB:;d1s2;;d4;s1;d2;d6s7;s5;d9;s4;s4;s3;s5;s10;s12d13;d12;s10d11;s6;s18;s19;d19;s13s17;s7;s8;s9;s11;s1;s2;s14;s14;s14;s15;s15;s15;s24;s25;/rC:-2.6242,-2.9283,0;-4.2114,-2.2275,0;-3.2168,-2.1228,0;-.8675,.4975,0;;-3.0302,-3.8478,0;-4.6174,-3.147,0;-4.0289,-3.9619,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.7328,-.0038,0;-2.8129,-1.208,0;0,-1,0;2.3856,2.3732,0;-1.8348,-1,0;-2.6479,.4034,0;0,2.0104,0;-2.4376,-4.6533,0;0,3.0104,0;-1.4437,-4.5428,0;-2.8388,-5.5693,0;-3.3184,-.3447,0;-5.6119,-3.2517,0;-4.4328,-4.8766,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.1272,-2.8738,0;-4.5059,-1.8234,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-5.8152,-3.7085,0;-4.1377,-5.2803,0;
Duplicates	DB11632_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11632_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11632_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11632_t0.sdf