CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192550_p0_t0 (2534950)

Formula C₁₄H₁₁N₇O₃

MW 325.29

InChIKey SHDXFFZFHNPBJX-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

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 -0.43

logP 1.6417

PSA 130.53

MR 85.2502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.1901

PM7_Total_Energy_ev -4052.14742

PM7_Electronic_Energy_ev -29645.79032

PM7_Dipole_Debye 1.0351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev -2.485

PM7_COSMO_Area_square_ang 302.13

PM7_COSMO_Volue_cubic_ang 345.42

PM7_Electron_Affinity_ev 2.485

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 7.38

PM7_Global_Hardness_ev 3.69

PM7_Global_Softness_ev 0.27100271002710025

PM7_Chemical_Potential_ev -6.175

PM7_Electronigativity_ev 6.175

PM7_Back_Donation_Energy_ev -0.9225

PM7_Electrophilicity_ev 5.16675135501355

OPENEYE_Name 3-ethyl-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)n4c(cnc4c(=O)[nH]2)CC

Canonical_SMILES CCc1cnc2n1c1nc(n3cncc3)c(cc1[nH]c2=O)[N](=O)O

InChI 1/C14H11N7O3/c1-2-8-6-16-13-14(22)17-9-5-10(21(23)24)12(18-11(9)20(8)13)19-4-3-15-7-19/h3-7H,2H2,1H3,(H,17,22)/f/h17H

InChI_3D 1S/C14H12N7O3/c1-2-8-6-16-13-14(22)17-9-5-10(21(23)24)12(18-11(9)20(8)13)19-4-3-15-7-19/h3-7H,2H2,1H3,(H,17,22)(H,23,24)

AuxInfo 1/1/N:13,14,2,4,1,3,5,8,6,7,9,10,11,12,15,16,20,17,18,19,21,23,22,24/E:(23,24)/F:m/E:m/CRV:21.5/rA:35nCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHH/rB:;;d2;;d1;s1;d3;s6;d7;;s11;;s8s13;s2d5;s3d11;d9s10;s4s5s10;s8s9s11;s6s12;s7;s21;d12;d21;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s20;/rC:.8679,-.4978,0;-1.9547,2.7065,0;3.817,2.5999,0;-.9768,2.4974,0;-1.7847,1.0936,0;1.7371,0,0;;2.814,2.4976,0;1.7358,1.0056,0;0,1.0056,0;3.4726,1.0054,0;3.4748,.0022,0;1.4805,3.9881,0;2.1472,3.2429,0;-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;-1.8886,.6046,0;1.1078,3.6548,0;1.8531,4.3215,0;1.1471,4.3608,0;1.7746,2.9095,0;2.5199,3.5763,0;2.6037,-.9989,0;

Duplicates CHEMBL5192550_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192550_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192550_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192550_p0_t0.sdf

Formula	C₁₄H₁₁N₇O₃
MW	325.29
InChIKey	SHDXFFZFHNPBJX-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
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	-0.43
logP	1.6417
PSA	130.53
MR	85.2502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.1901
PM7_Total_Energy_ev	-4052.14742
PM7_Electronic_Energy_ev	-29645.79032
PM7_Dipole_Debye	1.0351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	-2.485
PM7_COSMO_Area_square_ang	302.13
PM7_COSMO_Volue_cubic_ang	345.42
PM7_Electron_Affinity_ev	2.485
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	7.38
PM7_Global_Hardness_ev	3.69
PM7_Global_Softness_ev	0.27100271002710025
PM7_Chemical_Potential_ev	-6.175
PM7_Electronigativity_ev	6.175
PM7_Back_Donation_Energy_ev	-0.9225
PM7_Electrophilicity_ev	5.16675135501355
OPENEYE_Name	3-ethyl-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)n4c(cnc4c(=O)[nH]2)CC
Canonical_SMILES	CCc1cnc2n1c1nc(n3cncc3)c(cc1[nH]c2=O)[N](=O)O
InChI	1/C14H11N7O3/c1-2-8-6-16-13-14(22)17-9-5-10(21(23)24)12(18-11(9)20(8)13)19-4-3-15-7-19/h3-7H,2H2,1H3,(H,17,22)/f/h17H
InChI_3D	1S/C14H12N7O3/c1-2-8-6-16-13-14(22)17-9-5-10(21(23)24)12(18-11(9)20(8)13)19-4-3-15-7-19/h3-7H,2H2,1H3,(H,17,22)(H,23,24)
AuxInfo	1/1/N:13,14,2,4,1,3,5,8,6,7,9,10,11,12,15,16,20,17,18,19,21,23,22,24/E:(23,24)/F:m/E:m/CRV:21.5/rA:35nCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHH/rB:;;d2;;d1;s1;d3;s6;d7;;s11;;s8s13;s2d5;s3d11;d9s10;s4s5s10;s8s9s11;s6s12;s7;s21;d12;d21;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s20;/rC:.8679,-.4978,0;-1.9547,2.7065,0;3.817,2.5999,0;-.9768,2.4974,0;-1.7847,1.0936,0;1.7371,0,0;;2.814,2.4976,0;1.7358,1.0056,0;0,1.0056,0;3.4726,1.0054,0;3.4748,.0022,0;1.4805,3.9881,0;2.1472,3.2429,0;-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;-1.8886,.6046,0;1.1078,3.6548,0;1.8531,4.3215,0;1.1471,4.3608,0;1.7746,2.9095,0;2.5199,3.5763,0;2.6037,-.9989,0;
Duplicates	CHEMBL5192550_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192550_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192550_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192550_p0_t0.sdf