CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105272_m2_s0_p0_t0 (5471)

Formula C₉H₉N₅O₄

MW 251.2

InChIKey DXWOKPRJSAKPLA-PMLOISDMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 1.746

PSA 142.38

MR 62.3043

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.77558

PM7_Total_Energy_ev -3332.98

PM7_Electronic_Energy_ev -19545.91981

PM7_Dipole_Debye 1.45171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -1.516

PM7_COSMO_Area_square_ang 257.65

PM7_COSMO_Volue_cubic_ang 263.9

PM7_Electron_Affinity_ev 1.516

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -5.3675

PM7_Electronigativity_ev 5.3675

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 3.740108561599377

OPENEYE_Name 1-[(~{E})-(6-nitro-1,3-benzodioxol-5-yl)methyleneamino]guanidine

SMILES c1c(c(cc2c1OCO2)[N+](=O)[O-])C=NNC(=N)N

Canonical_SMILES NC(=N)N/N=C/c1cc2OCOc2cc1[N](=O)O

InChI 1/C9H9N5O4/c10-9(11)13-12-3-5-1-7-8(18-4-17-7)2-6(5)14(15)16/h1-3H,4H2,(H4,10,11,13)/f/h10,13H,11H2

InChI_3D 1S/C9H10N5O4/c10-9(11)13-12-3-5-1-7-8(18-4-17-7)2-6(5)14(15)16/h1-3H,4H2,(H,15,16)(H4,10,11,13)/b12-3+

AuxInfo 1/1/N:1,2,7,9,3,4,5,6,8,10,12,11,13,14,15,16,17,18/E:(10,11)(15,16)/F:m/E:(15,16)/CRV:14.5/rA:27nCCCCCCCCCNNNNN+O-OOOHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;w8;w7;s8;s8s11;s4;s14;d14;s5s9;s6s9;s1;s2;s7;s9;s9;s10;s12;s12;s13;/rC:.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8675,.4975,0;-3.4641,-.0101,0;3.2858,-.5036,0;-3.4612,-1.0101,0;-1.732,-.005,0;-4.3316,.4874,0;-2.5995,.4924,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.732,-1.0082,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.0079,0;.8677,-2.0037,0;-.8689,.9975,0;3.6573,-.169,0;3.6574,-.8382,0;-3.0274,-1.2588,0;-4.7638,.2361,0;-4.333,.9874,0;-2.601,.9924,0;

Duplicates CHEMBL105272_m2_s0_p0_t0;CHEMBL567858_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105272_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105272_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105272_m2_s0_p0_t0.sdf

Formula	C₉H₉N₅O₄
MW	251.2
InChIKey	DXWOKPRJSAKPLA-PMLOISDMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	1.746
PSA	142.38
MR	62.3043
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.77558
PM7_Total_Energy_ev	-3332.98
PM7_Electronic_Energy_ev	-19545.91981
PM7_Dipole_Debye	1.45171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-1.516
PM7_COSMO_Area_square_ang	257.65
PM7_COSMO_Volue_cubic_ang	263.9
PM7_Electron_Affinity_ev	1.516
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-5.3675
PM7_Electronigativity_ev	5.3675
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	3.740108561599377
OPENEYE_Name	1-[(~{E})-(6-nitro-1,3-benzodioxol-5-yl)methyleneamino]guanidine
SMILES	c1c(c(cc2c1OCO2)[N+](=O)[O-])C=NNC(=N)N
Canonical_SMILES	NC(=N)N/N=C/c1cc2OCOc2cc1[N](=O)O
InChI	1/C9H9N5O4/c10-9(11)13-12-3-5-1-7-8(18-4-17-7)2-6(5)14(15)16/h1-3H,4H2,(H4,10,11,13)/f/h10,13H,11H2
InChI_3D	1S/C9H10N5O4/c10-9(11)13-12-3-5-1-7-8(18-4-17-7)2-6(5)14(15)16/h1-3H,4H2,(H,15,16)(H4,10,11,13)/b12-3+
AuxInfo	1/1/N:1,2,7,9,3,4,5,6,8,10,12,11,13,14,15,16,17,18/E:(10,11)(15,16)/F:m/E:(15,16)/CRV:14.5/rA:27nCCCCCCCCCNNNNN+O-OOOHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;w8;w7;s8;s8s11;s4;s14;d14;s5s9;s6s9;s1;s2;s7;s9;s9;s10;s12;s12;s13;/rC:.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8675,.4975,0;-3.4641,-.0101,0;3.2858,-.5036,0;-3.4612,-1.0101,0;-1.732,-.005,0;-4.3316,.4874,0;-2.5995,.4924,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.732,-1.0082,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.0079,0;.8677,-2.0037,0;-.8689,.9975,0;3.6573,-.169,0;3.6574,-.8382,0;-3.0274,-1.2588,0;-4.7638,.2361,0;-4.333,.9874,0;-2.601,.9924,0;
Duplicates	CHEMBL105272_m2_s0_p0_t0;CHEMBL567858_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105272_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105272_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105272_m2_s0_p0_t0.sdf