CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105272_m2_s0_p0_t1 (5472)

Formula C₉H₁₀N₅O₄

MW 252.21

InChIKey DXWOKPRJSAKPLA-XNPDOWOPNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.0688

PSA 140.71

MR 64.8475

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.53622

PM7_Total_Energy_ev -3340.82236

PM7_Electronic_Energy_ev -19859.17182

PM7_Dipole_Debye 17.05238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.114

PM7_LUMO_Energy_ev -4.892

PM7_COSMO_Area_square_ang 259.43

PM7_COSMO_Volue_cubic_ang 265.84

PM7_Electron_Affinity_ev 4.892

PM7_Ionization_Energy_ev 12.114

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -8.503

PM7_Electronigativity_ev 8.503

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 10.011216975906951

OPENEYE_Name [amino-[(2~{E})-2-[(6-nitro-1,3-benzodioxol-5-yl)methylene]hydrazino]methylene]ammonium

SMILES c1c(c(cc2c1OCO2)N(=O)=O)C=NNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])N/N=C/c1cc2OCOc2cc1N(=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)/p+1/fC9H10N5O4/h13H,10-11H2/q+1

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

AuxInfo 1/1/N:1,2,7,9,3,4,5,6,8,11,14,10,12,13,15,16,17,18/E:(10,11)(15,16)/F:m/E:m/CRV:14.5/rA:28nCCCCCCCCCNNNNN+OOOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;w7;s8;s8s10;s4;d8;d13;d13;s5s9;s6s9;s1;s2;s7;s9;s9;s11;s11;s12;s14;s14;/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;-1.732,-.005,0;-4.3316,.4874,0;-2.5995,.4924,0;-.8653,-1.507,0;-3.4612,-1.0101,0;-.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;-4.7638,.2361,0;-4.333,.9874,0;-2.601,.9924,0;-3.0274,-1.2588,0;-3.8935,-1.2613,0;

Duplicates CHEMBL105272_m2_s0_p0_t1;CHEMBL105272_m2_s0_p7_t0;CHEMBL105272_m2_s0_p7_t1;CHEMBL567858_s0_p0_t1;CHEMBL567858_s0_p7_t0;CHEMBL567858_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105272_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105272_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105272_m2_s0_p0_t1.sdf

Formula	C₉H₁₀N₅O₄
MW	252.21
InChIKey	DXWOKPRJSAKPLA-XNPDOWOPNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.0688
PSA	140.71
MR	64.8475
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.53622
PM7_Total_Energy_ev	-3340.82236
PM7_Electronic_Energy_ev	-19859.17182
PM7_Dipole_Debye	17.05238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.114
PM7_LUMO_Energy_ev	-4.892
PM7_COSMO_Area_square_ang	259.43
PM7_COSMO_Volue_cubic_ang	265.84
PM7_Electron_Affinity_ev	4.892
PM7_Ionization_Energy_ev	12.114
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-8.503
PM7_Electronigativity_ev	8.503
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	10.011216975906951
OPENEYE_Name	[amino-[(2~{E})-2-[(6-nitro-1,3-benzodioxol-5-yl)methylene]hydrazino]methylene]ammonium
SMILES	c1c(c(cc2c1OCO2)N(=O)=O)C=NNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])N/N=C/c1cc2OCOc2cc1N(=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)/p+1/fC9H10N5O4/h13H,10-11H2/q+1
InChI_3D	1S/C9H10N5O4/c10-9(11)13-12-3-5-1-7-8(18-4-17-7)2-6(5)14(15)16/h1-3,13H,4,10-11H2/b12-3+
AuxInfo	1/1/N:1,2,7,9,3,4,5,6,8,11,14,10,12,13,15,16,17,18/E:(10,11)(15,16)/F:m/E:m/CRV:14.5/rA:28nCCCCCCCCCNNNNN+OOOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;w7;s8;s8s10;s4;d8;d13;d13;s5s9;s6s9;s1;s2;s7;s9;s9;s11;s11;s12;s14;s14;/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;-1.732,-.005,0;-4.3316,.4874,0;-2.5995,.4924,0;-.8653,-1.507,0;-3.4612,-1.0101,0;-.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;-4.7638,.2361,0;-4.333,.9874,0;-2.601,.9924,0;-3.0274,-1.2588,0;-3.8935,-1.2613,0;
Duplicates	CHEMBL105272_m2_s0_p0_t1;CHEMBL105272_m2_s0_p7_t0;CHEMBL105272_m2_s0_p7_t1;CHEMBL567858_s0_p0_t1;CHEMBL567858_s0_p7_t0;CHEMBL567858_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105272_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105272_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105272_m2_s0_p0_t1.sdf