CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101815_t0 (1950)

Formula C₁₂H₇N₃O₂

MW 225.21

InChIKey PDDBTWXLNJNICS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 3.1058

PSA 75.44

MR 64.2855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.83343

PM7_Total_Energy_ev -2713.24442

PM7_Electronic_Energy_ev -16245.53457

PM7_Dipole_Debye 2.29456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev -1.947

PM7_COSMO_Area_square_ang 229.3

PM7_COSMO_Volue_cubic_ang 244.86

PM7_Electron_Affinity_ev 1.947

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -5.8405

PM7_Electronigativity_ev 5.8405

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 4.380562508026197

OPENEYE_Name 5-nitro-1,10-phenanthroline

SMILES c1cc2cc(c3cccnc3c2nc1)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cc2cccnc2c2c1cccn2

InChI 1/C12H7N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H

InChI_3D 1S/C12H8N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H,(H,16,17)

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,9,12,10,11,13,14,15,16,17/E:(16,17)/CRV:15.5/rA:24nCCCCCCCCCCCCNNN+O-OHHHHHHH/rB:;d1;d2;;s1;s2;s3d5;s4;s8;s9d10;s5d9;d6s10;d7s11;s12;s15;d15;s1;s2;s3;s4;s5;s6;s7;/rC:;5.0414,-.0275,0;.5098,.866,0;4.5383,.8534,0;2.0203,1.7335,0;.4981,-.8737,0;4.5328,-.9029,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;3.0288,1.7326,0;1.5058,-.8814,0;3.5212,-.8973,0;3.5324,2.5965,0;3.0361,3.4646,0;4.5324,2.5923,0;-.5,.0035,0;5.5414,-.0294,0;.2628,1.3007,0;4.7889,1.2861,0;1.7717,2.1673,0;.2453,-1.3051,0;4.781,-1.3369,0;

Duplicates CHEMBL101815_t0;CHEMBL101815_t1;CHEMBL5080118_m2_t0;CHEMBL5080118_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101815_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101815_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101815_t0.sdf

Formula	C₁₂H₇N₃O₂
MW	225.21
InChIKey	PDDBTWXLNJNICS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	3.1058
PSA	75.44
MR	64.2855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.83343
PM7_Total_Energy_ev	-2713.24442
PM7_Electronic_Energy_ev	-16245.53457
PM7_Dipole_Debye	2.29456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	-1.947
PM7_COSMO_Area_square_ang	229.3
PM7_COSMO_Volue_cubic_ang	244.86
PM7_Electron_Affinity_ev	1.947
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-5.8405
PM7_Electronigativity_ev	5.8405
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	4.380562508026197
OPENEYE_Name	5-nitro-1,10-phenanthroline
SMILES	c1cc2cc(c3cccnc3c2nc1)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cc2cccnc2c2c1cccn2
InChI	1/C12H7N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H
InChI_3D	1S/C12H8N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H,(H,16,17)
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,9,12,10,11,13,14,15,16,17/E:(16,17)/CRV:15.5/rA:24nCCCCCCCCCCCCNNN+O-OHHHHHHH/rB:;d1;d2;;s1;s2;s3d5;s4;s8;s9d10;s5d9;d6s10;d7s11;s12;s15;d15;s1;s2;s3;s4;s5;s6;s7;/rC:;5.0414,-.0275,0;.5098,.866,0;4.5383,.8534,0;2.0203,1.7335,0;.4981,-.8737,0;4.5328,-.9029,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;3.0288,1.7326,0;1.5058,-.8814,0;3.5212,-.8973,0;3.5324,2.5965,0;3.0361,3.4646,0;4.5324,2.5923,0;-.5,.0035,0;5.5414,-.0294,0;.2628,1.3007,0;4.7889,1.2861,0;1.7717,2.1673,0;.2453,-1.3051,0;4.781,-1.3369,0;
Duplicates	CHEMBL101815_t0;CHEMBL101815_t1;CHEMBL5080118_m2_t0;CHEMBL5080118_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101815_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101815_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101815_t0.sdf