CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197104_t0 (2539957)

Formula C₁₁H₆N₈O₃

MW 298.22

InChIKey GQACRJYBZAMVBS-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.02

logP 0.4743

PSA 143.42

MR 73.2722

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.22836

PM7_Total_Energy_ev -3801.24452

PM7_Electronic_Energy_ev -25140.90468

PM7_Dipole_Debye 4.78866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.108

PM7_LUMO_Energy_ev -2.794

PM7_COSMO_Area_square_ang 274.4

PM7_COSMO_Volue_cubic_ang 300

PM7_Electron_Affinity_ev 2.794

PM7_Ionization_Energy_ev 10.108

PM7_Energy_Gap_ev 7.314

PM7_Global_Hardness_ev 3.657

PM7_Global_Softness_ev 0.27344818156959255

PM7_Chemical_Potential_ev -6.451

PM7_Electronigativity_ev 6.451

PM7_Back_Donation_Energy_ev -0.91425

PM7_Electrophilicity_ev 5.689827864369702

OPENEYE_Name 12-imidazol-1-yl-11-nitro-2,4,5,8,13-pentazatricyclo[7.4.0.0^{2,6}]trideca-1(13),3,5,9,11-pentaen-7-one

SMILES c1c2c(nc(c1[N+](=O)[O-])n3ccnc3)n4cnnc4c(=O)[nH]2

Canonical_SMILES O[N](=O)c1cc2[nH]c(=O)c3n(c2nc1n1cncc1)cnn3

InChI 1/C11H6N8O3/c20-11-10-16-13-5-18(10)8-6(14-11)3-7(19(21)22)9(15-8)17-2-1-12-4-17/h1-5H,(H,14,20)/f/h14H

InChI_3D 1S/C11H7N8O3/c20-11-10-16-13-5-18(10)8-6(14-11)3-7(19(21)22)9(15-8)17-2-1-12-4-17/h1-5H,(H,14,20)(H,21,22)

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9,10,11,12,13,18,14,15,16,17,19,21,20,22/E:(21,22)/F:m/E:m/CRV:19.5/rA:28nCCCCCCCCCCCNNNNNNNN+O-OOHHHHHH/rB:;d2;;;d1;s1;s6;d7;;s10;s2d4;d5;d8s9;d10s13;s3s4s9;s5s8s10;s6s11;s7;s19;d11;d19;s1;s2;s3;s4;s5;s18;/rC:.8679,-.4978,0;-1.9547,2.7065,0;-.9768,2.4974,0;-1.7847,1.0936,0;2.814,2.4976,0;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;3.817,2.5999,0;.8679,1.5134,0;4.224,1.6775,0;-.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;-.6058,2.8326,0;-1.8886,.6046,0;2.4806,2.8702,0;2.6037,-.9989,0;

Duplicates CHEMBL5197104_t0;CHEMBL5197104_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197104_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197104_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197104_t0.sdf

Formula	C₁₁H₆N₈O₃
MW	298.22
InChIKey	GQACRJYBZAMVBS-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.02
logP	0.4743
PSA	143.42
MR	73.2722
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.22836
PM7_Total_Energy_ev	-3801.24452
PM7_Electronic_Energy_ev	-25140.90468
PM7_Dipole_Debye	4.78866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.108
PM7_LUMO_Energy_ev	-2.794
PM7_COSMO_Area_square_ang	274.4
PM7_COSMO_Volue_cubic_ang	300
PM7_Electron_Affinity_ev	2.794
PM7_Ionization_Energy_ev	10.108
PM7_Energy_Gap_ev	7.314
PM7_Global_Hardness_ev	3.657
PM7_Global_Softness_ev	0.27344818156959255
PM7_Chemical_Potential_ev	-6.451
PM7_Electronigativity_ev	6.451
PM7_Back_Donation_Energy_ev	-0.91425
PM7_Electrophilicity_ev	5.689827864369702
OPENEYE_Name	12-imidazol-1-yl-11-nitro-2,4,5,8,13-pentazatricyclo[7.4.0.0^{2,6}]trideca-1(13),3,5,9,11-pentaen-7-one
SMILES	c1c2c(nc(c1[N+](=O)[O-])n3ccnc3)n4cnnc4c(=O)[nH]2
Canonical_SMILES	O[N](=O)c1cc2[nH]c(=O)c3n(c2nc1n1cncc1)cnn3
InChI	1/C11H6N8O3/c20-11-10-16-13-5-18(10)8-6(14-11)3-7(19(21)22)9(15-8)17-2-1-12-4-17/h1-5H,(H,14,20)/f/h14H
InChI_3D	1S/C11H7N8O3/c20-11-10-16-13-5-18(10)8-6(14-11)3-7(19(21)22)9(15-8)17-2-1-12-4-17/h1-5H,(H,14,20)(H,21,22)
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9,10,11,12,13,18,14,15,16,17,19,21,20,22/E:(21,22)/F:m/E:m/CRV:19.5/rA:28nCCCCCCCCCCCNNNNNNNN+O-OOHHHHHH/rB:;d2;;;d1;s1;s6;d7;;s10;s2d4;d5;d8s9;d10s13;s3s4s9;s5s8s10;s6s11;s7;s19;d11;d19;s1;s2;s3;s4;s5;s18;/rC:.8679,-.4978,0;-1.9547,2.7065,0;-.9768,2.4974,0;-1.7847,1.0936,0;2.814,2.4976,0;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;3.817,2.5999,0;.8679,1.5134,0;4.224,1.6775,0;-.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;-.6058,2.8326,0;-1.8886,.6046,0;2.4806,2.8702,0;2.6037,-.9989,0;
Duplicates	CHEMBL5197104_t0;CHEMBL5197104_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197104_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197104_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197104_t0.sdf