CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36733_t0 (11955)

Formula C₁₉H₁₆N₄

MW 300.36

InChIKey VHQVMRJAPIGWAG-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 3.36

logP 2.7899

PSA 56.3

MR 102.307

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.69733

PM7_Total_Energy_ev -3289.55666

PM7_Electronic_Energy_ev -23093.57706

PM7_Dipole_Debye 3.89703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -1.79

PM7_COSMO_Area_square_ang 340.64

PM7_COSMO_Volue_cubic_ang 366.79

PM7_Electron_Affinity_ev 1.79

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 6.961

PM7_Global_Hardness_ev 3.4805

PM7_Global_Softness_ev 0.28731504094239335

PM7_Chemical_Potential_ev -5.2705

PM7_Electronigativity_ev 5.2705

PM7_Back_Donation_Energy_ev -0.870125

PM7_Electrophilicity_ev 3.990543061341761

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

SMILES c1cc([nH]c1)CC2=NC(=Cc3ccc([nH]3)C=C4C=CC=N4)C=C2

Canonical_SMILES C1=C/C(=Cc2ccc([nH]2)/C=C/2C=CC(=N2)Cc2ccc[nH]2)/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/h1-11,13,21-22H,12H2

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/h1-11,13,21-22H,12H2/b14-11+,19-13+

AuxInfo 1/0/N:9,1,10,4,2,12,3,11,13,5,17,19,18,14,8,6,16,7,15,20,22,23,21/rA:39nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;s2;s1;d1;d2;d3;d4;;d9;;d11;s9;s10;s11;s12;s6w14;s7w15;s8s16;d13s14;s15d16;s5s8;s6s7;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s17;s18;s19;s19;s22;s23;/rC:;6.8074,-1.1236,0;6.9103,-.1274,0;1.0015,0,0;-.3065,.9518,0;5.8292,-1.3308,0;5.9956,.2805,0;1.3133,.9518,0;7.3286,-4.003,0;7.0156,-3.0517,0;4.5296,2.519,0;3.5281,2.519,0;6.5202,-4.5916,0;6.0141,-3.0529,0;4.8361,1.5672,0;3.2163,1.5672,0;5.4245,-2.2452,0;5.7873,1.2585,0;2.2648,1.2595,0;5.7067,-4.0093,0;4.0288,.9764,0;.5008,1.5426,0;5.3244,-.467,0;-.2944,-.4041,0;7.1792,-1.458,0;7.3432,.1228,0;1.2949,-.4049,0;-.7821,1.1061,0;7.8044,-4.1565,0;7.3085,-2.6465,0;4.824,2.9231,0;3.2347,2.9238,0;6.5222,-5.0916,0;4.9273,-2.2986,0;6.1587,1.5933,0;2.1109,1.7352,0;2.4186,.7837,0;.5,2.0426,0;4.827,-.4164,0;

Duplicates ChEBI36733_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36733_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36733_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36733_t0.sdf

Formula	C₁₉H₁₆N₄
MW	300.36
InChIKey	VHQVMRJAPIGWAG-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	3.36
logP	2.7899
PSA	56.3
MR	102.307
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.69733
PM7_Total_Energy_ev	-3289.55666
PM7_Electronic_Energy_ev	-23093.57706
PM7_Dipole_Debye	3.89703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-1.79
PM7_COSMO_Area_square_ang	340.64
PM7_COSMO_Volue_cubic_ang	366.79
PM7_Electron_Affinity_ev	1.79
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	6.961
PM7_Global_Hardness_ev	3.4805
PM7_Global_Softness_ev	0.28731504094239335
PM7_Chemical_Potential_ev	-5.2705
PM7_Electronigativity_ev	5.2705
PM7_Back_Donation_Energy_ev	-0.870125
PM7_Electrophilicity_ev	3.990543061341761
OPENEYE_Name	(2~{E})-2-[[5-[(~{E})-pyrrol-2-ylidenemethyl]-1~{H}-pyrrol-2-yl]methylene]-5-(1~{H}-pyrrol-2-ylmethyl)pyrrole
SMILES	c1cc([nH]c1)CC2=NC(=Cc3ccc([nH]3)C=C4C=CC=N4)C=C2
Canonical_SMILES	C1=C/C(=Cc2ccc([nH]2)/C=C/2C=CC(=N2)Cc2ccc[nH]2)/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/h1-11,13,21-22H,12H2
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/h1-11,13,21-22H,12H2/b14-11+,19-13+
AuxInfo	1/0/N:9,1,10,4,2,12,3,11,13,5,17,19,18,14,8,6,16,7,15,20,22,23,21/rA:39nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;s2;s1;d1;d2;d3;d4;;d9;;d11;s9;s10;s11;s12;s6w14;s7w15;s8s16;d13s14;s15d16;s5s8;s6s7;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s17;s18;s19;s19;s22;s23;/rC:;6.8074,-1.1236,0;6.9103,-.1274,0;1.0015,0,0;-.3065,.9518,0;5.8292,-1.3308,0;5.9956,.2805,0;1.3133,.9518,0;7.3286,-4.003,0;7.0156,-3.0517,0;4.5296,2.519,0;3.5281,2.519,0;6.5202,-4.5916,0;6.0141,-3.0529,0;4.8361,1.5672,0;3.2163,1.5672,0;5.4245,-2.2452,0;5.7873,1.2585,0;2.2648,1.2595,0;5.7067,-4.0093,0;4.0288,.9764,0;.5008,1.5426,0;5.3244,-.467,0;-.2944,-.4041,0;7.1792,-1.458,0;7.3432,.1228,0;1.2949,-.4049,0;-.7821,1.1061,0;7.8044,-4.1565,0;7.3085,-2.6465,0;4.824,2.9231,0;3.2347,2.9238,0;6.5222,-5.0916,0;4.9273,-2.2986,0;6.1587,1.5933,0;2.1109,1.7352,0;2.4186,.7837,0;.5,2.0426,0;4.827,-.4164,0;
Duplicates	ChEBI36733_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36733_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36733_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36733_t0.sdf