CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102140_t0 (2305)

Formula C₁₆H₁₁N₃O₂

MW 277.28

InChIKey HVLUWHCCLBDXFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

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 1.69

logP 4.1334

PSA 75.44

MR 80.1455

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.2647

PM7_Total_Energy_ev -3258.723

PM7_Electronic_Energy_ev -21800.4511

PM7_Dipole_Debye 4.36601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.711

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 292.3

PM7_COSMO_Volue_cubic_ang 319.95

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 9.711

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -5.4035

PM7_Electronigativity_ev 5.4035

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 3.3891830818340103

OPENEYE_Name 4-(2-nitrophenyl)-2-(2-pyridyl)pyridine

SMILES c1ccc(c(c1)c2ccnc(c2)c3ccccn3)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccccc1c1ccnc(c1)c1ccccn1

InChI 1/C16H11N3O2/c20-19(21)16-7-2-1-5-13(16)12-8-10-18-15(11-12)14-6-3-4-9-17-14/h1-11H

InChI_3D 1S/C16H12N3O2/c20-19(21)16-7-2-1-5-13(16)12-8-10-18-15(11-12)14-6-3-4-9-17-14/h1-11H,(H,20,21)

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,10,11,9,13,12,15,16,14,17,18,19,20,21/E:(20,21)/CRV:19.5/rA:32nCCCCCCCCCCCCCCCCNNN+O-OHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;s4;d8;d5;s8d9s12;d6s12;d7;s9s15;d10s15;s11d16;s14;s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:1.7304,6.7529,0;2.5935,7.258,0;;-.8675,.4975,0;1.7305,5.7529,0;3.4656,6.758,0;.8675,.4975,0;3.47,3.0053,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;2.6025,5.2528,0;2.6025,3.5028,0;3.4745,5.7528,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6025,1.4924,0;4.342,5.2554,0;5.2065,5.758,0;4.3449,4.2554,0;1.2967,7.0016,0;2.5913,7.758,0;0,-.5,0;-1.3001,.2469,0;1.2978,5.5022,0;3.8971,7.0105,0;1.3001,.2469,0;3.9026,3.256,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;

Duplicates CHEMBL102140_t0;CHEMBL102140_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102140_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102140_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102140_t0.sdf

Formula	C₁₆H₁₁N₃O₂
MW	277.28
InChIKey	HVLUWHCCLBDXFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
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	1.69
logP	4.1334
PSA	75.44
MR	80.1455
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.2647
PM7_Total_Energy_ev	-3258.723
PM7_Electronic_Energy_ev	-21800.4511
PM7_Dipole_Debye	4.36601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.711
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	292.3
PM7_COSMO_Volue_cubic_ang	319.95
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	9.711
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-5.4035
PM7_Electronigativity_ev	5.4035
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	3.3891830818340103
OPENEYE_Name	4-(2-nitrophenyl)-2-(2-pyridyl)pyridine
SMILES	c1ccc(c(c1)c2ccnc(c2)c3ccccn3)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccccc1c1ccnc(c1)c1ccccn1
InChI	1/C16H11N3O2/c20-19(21)16-7-2-1-5-13(16)12-8-10-18-15(11-12)14-6-3-4-9-17-14/h1-11H
InChI_3D	1S/C16H12N3O2/c20-19(21)16-7-2-1-5-13(16)12-8-10-18-15(11-12)14-6-3-4-9-17-14/h1-11H,(H,20,21)
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,10,11,9,13,12,15,16,14,17,18,19,20,21/E:(20,21)/CRV:19.5/rA:32nCCCCCCCCCCCCCCCCNNN+O-OHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;s4;d8;d5;s8d9s12;d6s12;d7;s9s15;d10s15;s11d16;s14;s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:1.7304,6.7529,0;2.5935,7.258,0;;-.8675,.4975,0;1.7305,5.7529,0;3.4656,6.758,0;.8675,.4975,0;3.47,3.0053,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;2.6025,5.2528,0;2.6025,3.5028,0;3.4745,5.7528,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6025,1.4924,0;4.342,5.2554,0;5.2065,5.758,0;4.3449,4.2554,0;1.2967,7.0016,0;2.5913,7.758,0;0,-.5,0;-1.3001,.2469,0;1.2978,5.5022,0;3.8971,7.0105,0;1.3001,.2469,0;3.9026,3.256,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;
Duplicates	CHEMBL102140_t0;CHEMBL102140_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102140_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102140_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102140_t0.sdf