CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36734_t0 (11957)

Formula C₁₉H₁₆N₄

MW 300.36

InChIKey WRHFHRSKAUEWHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 2.7678

PSA 56.3

MR 102.466

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.6239

PM7_Total_Energy_ev -3289.58348

PM7_Electronic_Energy_ev -23732.21862

PM7_Dipole_Debye 3.13207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -1.482

PM7_COSMO_Area_square_ang 340.5

PM7_COSMO_Volue_cubic_ang 369.59

PM7_Electron_Affinity_ev 1.482

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 3.6309

OPENEYE_Name 2-[(~{E})-pyrrol-2-ylidenemethyl]-5-[[5-[(~{E})-pyrrol-2-ylidenemethyl]-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrole

SMILES c1cc([nH]c1C=C2C=CC=N2)Cc3ccc([nH]3)C=C4C=CC=N4

Canonical_SMILES C1=C/C(=Cc2ccc([nH]2)Cc2ccc([nH]2)/C=C/2C=CC=N2)/N=C1

InChI 1/C19H16N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-12,22-23H,13H2

InChI_3D 1S/C19H16N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-12,22-23H,13H2/b14-11+,15-12+

AuxInfo 1/0/N:9,10,11,12,1,2,3,4,13,14,17,18,19,15,16,5,6,7,8,20,21,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/rA:39nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;d9;d10;s9;s10;s11;s12;s5w15;s6w16;s7s8;d13s15;d14s16;s5s7;s6s8;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s17;s18;s19;s19;s22;s23;/rC:;4.5296,2.519,0;1.0015,0,0;3.5281,2.519,0;-.3065,.9518,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;-2.8106,-.8142,0;7.3402,3.3331,0;-1.8965,-.4052,0;6.426,2.9241,0;-3.4791,-.0705,0;8.0087,2.5895,0;-2.0006,.591,0;6.5301,1.928,0;-1.2577,1.2604,0;5.7873,1.2585,0;2.2648,1.2595,0;-2.9835,.7985,0;7.5131,1.7205,0;.5008,1.5426,0;4.0288,.9764,0;-.2944,-.4041,0;4.824,2.9231,0;1.2949,-.4049,0;3.2347,2.9238,0;-2.9143,-1.3033,0;7.4439,3.8223,0;-1.4633,-.6549,0;5.9929,3.1739,0;-3.9763,-.1239,0;8.5058,2.6429,0;-1.3618,1.7495,0;5.8914,.7695,0;2.1109,1.7352,0;2.4186,.7837,0;.5,2.0426,0;4.0295,.4764,0;

Duplicates ChEBI36734_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36734_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36734_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36734_t0.sdf

Formula	C₁₉H₁₆N₄
MW	300.36
InChIKey	WRHFHRSKAUEWHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	2.7678
PSA	56.3
MR	102.466
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.6239
PM7_Total_Energy_ev	-3289.58348
PM7_Electronic_Energy_ev	-23732.21862
PM7_Dipole_Debye	3.13207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-1.482
PM7_COSMO_Area_square_ang	340.5
PM7_COSMO_Volue_cubic_ang	369.59
PM7_Electron_Affinity_ev	1.482
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	3.6309
OPENEYE_Name	2-[(~{E})-pyrrol-2-ylidenemethyl]-5-[[5-[(~{E})-pyrrol-2-ylidenemethyl]-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrole
SMILES	c1cc([nH]c1C=C2C=CC=N2)Cc3ccc([nH]3)C=C4C=CC=N4
Canonical_SMILES	C1=C/C(=Cc2ccc([nH]2)Cc2ccc([nH]2)/C=C/2C=CC=N2)/N=C1
InChI	1/C19H16N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-12,22-23H,13H2
InChI_3D	1S/C19H16N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-12,22-23H,13H2/b14-11+,15-12+
AuxInfo	1/0/N:9,10,11,12,1,2,3,4,13,14,17,18,19,15,16,5,6,7,8,20,21,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/rA:39nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;d9;d10;s9;s10;s11;s12;s5w15;s6w16;s7s8;d13s15;d14s16;s5s7;s6s8;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s17;s18;s19;s19;s22;s23;/rC:;4.5296,2.519,0;1.0015,0,0;3.5281,2.519,0;-.3065,.9518,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;-2.8106,-.8142,0;7.3402,3.3331,0;-1.8965,-.4052,0;6.426,2.9241,0;-3.4791,-.0705,0;8.0087,2.5895,0;-2.0006,.591,0;6.5301,1.928,0;-1.2577,1.2604,0;5.7873,1.2585,0;2.2648,1.2595,0;-2.9835,.7985,0;7.5131,1.7205,0;.5008,1.5426,0;4.0288,.9764,0;-.2944,-.4041,0;4.824,2.9231,0;1.2949,-.4049,0;3.2347,2.9238,0;-2.9143,-1.3033,0;7.4439,3.8223,0;-1.4633,-.6549,0;5.9929,3.1739,0;-3.9763,-.1239,0;8.5058,2.6429,0;-1.3618,1.7495,0;5.8914,.7695,0;2.1109,1.7352,0;2.4186,.7837,0;.5,2.0426,0;4.0295,.4764,0;
Duplicates	ChEBI36734_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36734_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36734_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36734_t0.sdf