CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00235 (181)

Formula C₁₂H₉N₃O

MW 211.22

InChIKey PZRHRDRVRGEVNW-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.61698

PSA 69.54

MR 59.9747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.31213

PM7_Total_Energy_ev -2448.54631

PM7_Electronic_Energy_ev -14389.38296

PM7_Dipole_Debye 6.97638

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.772

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 238.34

PM7_COSMO_Volue_cubic_ang 252.13

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 9.772

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -5.5215

PM7_Electronigativity_ev 5.5215

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 3.586279525938125

OPENEYE_Name 6-methyl-2-oxo-5-(4-pyridyl)-1~{H}-pyridine-3-carbonitrile

SMILES C(#N)c1cc(c([nH]c1=O)C)c2ccncc2

Canonical_SMILES N#Cc1cc(c2ccncc2)c([nH]c1=O)C

InChI 1/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)

AuxInfo 1/1/N:12,2,3,4,5,7,1,10,6,8,9,11,13,14,15,16/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCCCCNNNOHHHHHHHHH/rB:;;d2;s3;s2d3;;s1d7;s6s7;d9;s8;s10;t1;s4d5;s10s11;d11;s2;s3;s4;s5;s7;s12;s12;s12;s15;/rC:1.7372,-3.7488,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8653,-2.2513,0;.8697,-3.2513,0;0,-1.75,0;-.8698,-2.2539,0;-.0001,-3.7552,0;-1.7351,-1.7526,0;2.6046,-4.2463,0;0,2.0104,0;-.8743,-3.259,0;.0043,-4.7551,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-2.0006,0;-1.9857,-2.1852,0;-1.4844,-1.3199,0;-2.1677,-1.5019,0;-1.3069,-3.5096,0;

Duplicates DB00235

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00235.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00235.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00235.sdf

Formula	C₁₂H₉N₃O
MW	211.22
InChIKey	PZRHRDRVRGEVNW-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.61698
PSA	69.54
MR	59.9747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.31213
PM7_Total_Energy_ev	-2448.54631
PM7_Electronic_Energy_ev	-14389.38296
PM7_Dipole_Debye	6.97638
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.772
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	238.34
PM7_COSMO_Volue_cubic_ang	252.13
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	9.772
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-5.5215
PM7_Electronigativity_ev	5.5215
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	3.586279525938125
OPENEYE_Name	6-methyl-2-oxo-5-(4-pyridyl)-1~{H}-pyridine-3-carbonitrile
SMILES	C(#N)c1cc(c([nH]c1=O)C)c2ccncc2
Canonical_SMILES	N#Cc1cc(c2ccncc2)c([nH]c1=O)C
InChI	1/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
AuxInfo	1/1/N:12,2,3,4,5,7,1,10,6,8,9,11,13,14,15,16/E:(2,3)(4,5)/F:m/E:m/rA:25nCCCCCCCCCCCCNNNOHHHHHHHHH/rB:;;d2;s3;s2d3;;s1d7;s6s7;d9;s8;s10;t1;s4d5;s10s11;d11;s2;s3;s4;s5;s7;s12;s12;s12;s15;/rC:1.7372,-3.7488,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8653,-2.2513,0;.8697,-3.2513,0;0,-1.75,0;-.8698,-2.2539,0;-.0001,-3.7552,0;-1.7351,-1.7526,0;2.6046,-4.2463,0;0,2.0104,0;-.8743,-3.259,0;.0043,-4.7551,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-2.0006,0;-1.9857,-2.1852,0;-1.4844,-1.3199,0;-2.1677,-1.5019,0;-1.3069,-3.5096,0;
Duplicates	DB00235
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00235.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00235.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00235.sdf