CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199485_t0 (2542456)

Formula C₁₂H₇N₇O₃

MW 297.23

InChIKey FVUZUGGMRGEXCS-YAQRNVERNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP 1.0793

PSA 130.53

MR 75.4772

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.54402

PM7_Total_Energy_ev -3752.07125

PM7_Electronic_Energy_ev -25058.03359

PM7_Dipole_Debye 1.78059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.938

PM7_LUMO_Energy_ev -2.594

PM7_COSMO_Area_square_ang 278.19

PM7_COSMO_Volue_cubic_ang 304.51

PM7_Electron_Affinity_ev 2.594

PM7_Ionization_Energy_ev 9.938

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -6.266

PM7_Electronigativity_ev 6.266

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 5.346235838779957

OPENEYE_Name 12-imidazol-1-yl-11-nitro-2,5,8,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(13),3,5,9,11-pentaen-7-one

SMILES c1c2c(nc(c1[N+](=O)[O-])n3ccnc3)n4ccnc4c(=O)[nH]2

Canonical_SMILES O[N](=O)c1cc2[nH]c(=O)c3n(c2nc1n1cncc1)ccn3

InChI 1/C12H7N7O3/c20-12-11-14-2-4-18(11)9-7(15-12)5-8(19(21)22)10(16-9)17-3-1-13-6-17/h1-6H,(H,15,20)/f/h15H

InChI_3D 1S/C12H8N7O3/c20-12-11-14-2-4-18(11)9-7(15-12)5-8(19(21)22)10(16-9)17-3-1-13-6-17/h1-6H,(H,15,20)(H,21,22)

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9,10,11,12,13,14,18,15,16,17,19,21,20,22/E:(21,22)/F:m/E:m/CRV:19.5/rA:29nCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHH/rB:;;d2;d3;;d1;s1;s7;d8;;s11;s2d6;s3d11;d9s10;s4s6s10;s5s9s11;s7s12;s8;s19;d12;d19;s1;s2;s3;s4;s5;s6;s18;/rC:.8679,-.4978,0;-1.9547,2.7065,0;3.817,2.5999,0;-.9768,2.4974,0;2.814,2.4976,0;-1.7847,1.0936,0;1.7371,0,0;;1.7358,1.0056,0;0,1.0056,0;3.4726,1.0054,0;3.4748,.0022,0;-2.4542,1.8386,0;4.224,1.6775,0;.8679,1.5134,0;-.8675,1.5031,0;2.6012,1.5124,0;2.6038,-.4989,0;-1.5143,-.8772,0;-1.5129,-1.8772,0;4.341,-.4975,0;-2.381,-.3784,0;.8677,-.9978,0;-2.1581,3.1633,0;4.0684,3.0321,0;-.6058,2.8326,0;2.4806,2.8702,0;-1.8886,.6046,0;2.6037,-.9989,0;

Duplicates CHEMBL5199485_t0;CHEMBL5199485_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199485_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199485_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199485_t0.sdf

Formula	C₁₂H₇N₇O₃
MW	297.23
InChIKey	FVUZUGGMRGEXCS-YAQRNVERNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	1.0793
PSA	130.53
MR	75.4772
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.54402
PM7_Total_Energy_ev	-3752.07125
PM7_Electronic_Energy_ev	-25058.03359
PM7_Dipole_Debye	1.78059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.938
PM7_LUMO_Energy_ev	-2.594
PM7_COSMO_Area_square_ang	278.19
PM7_COSMO_Volue_cubic_ang	304.51
PM7_Electron_Affinity_ev	2.594
PM7_Ionization_Energy_ev	9.938
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-6.266
PM7_Electronigativity_ev	6.266
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	5.346235838779957
OPENEYE_Name	12-imidazol-1-yl-11-nitro-2,5,8,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(13),3,5,9,11-pentaen-7-one
SMILES	c1c2c(nc(c1[N+](=O)[O-])n3ccnc3)n4ccnc4c(=O)[nH]2
Canonical_SMILES	O[N](=O)c1cc2[nH]c(=O)c3n(c2nc1n1cncc1)ccn3
InChI	1/C12H7N7O3/c20-12-11-14-2-4-18(11)9-7(15-12)5-8(19(21)22)10(16-9)17-3-1-13-6-17/h1-6H,(H,15,20)/f/h15H
InChI_3D	1S/C12H8N7O3/c20-12-11-14-2-4-18(11)9-7(15-12)5-8(19(21)22)10(16-9)17-3-1-13-6-17/h1-6H,(H,15,20)(H,21,22)
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9,10,11,12,13,14,18,15,16,17,19,21,20,22/E:(21,22)/F:m/E:m/CRV:19.5/rA:29nCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHH/rB:;;d2;d3;;d1;s1;s7;d8;;s11;s2d6;s3d11;d9s10;s4s6s10;s5s9s11;s7s12;s8;s19;d12;d19;s1;s2;s3;s4;s5;s6;s18;/rC:.8679,-.4978,0;-1.9547,2.7065,0;3.817,2.5999,0;-.9768,2.4974,0;2.814,2.4976,0;-1.7847,1.0936,0;1.7371,0,0;;1.7358,1.0056,0;0,1.0056,0;3.4726,1.0054,0;3.4748,.0022,0;-2.4542,1.8386,0;4.224,1.6775,0;.8679,1.5134,0;-.8675,1.5031,0;2.6012,1.5124,0;2.6038,-.4989,0;-1.5143,-.8772,0;-1.5129,-1.8772,0;4.341,-.4975,0;-2.381,-.3784,0;.8677,-.9978,0;-2.1581,3.1633,0;4.0684,3.0321,0;-.6058,2.8326,0;2.4806,2.8702,0;-1.8886,.6046,0;2.6037,-.9989,0;
Duplicates	CHEMBL5199485_t0;CHEMBL5199485_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199485_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199485_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199485_t0.sdf