CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36733_t1 (11956)

Formula C₁₉H₁₆N₄

MW 300.36

InChIKey LKUIUQBMNQJVRM-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 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 1.7456

PSA 59.73

MR 97.6971

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.79338

PM7_Total_Energy_ev -3290.02406

PM7_Electronic_Energy_ev -23276.62465

PM7_Dipole_Debye 5.30462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.89

PM7_LUMO_Energy_ev -1.417

PM7_COSMO_Area_square_ang 340.88

PM7_COSMO_Volue_cubic_ang 364.89

PM7_Electron_Affinity_ev 1.417

PM7_Ionization_Energy_ev 7.89

PM7_Energy_Gap_ev 6.473

PM7_Global_Hardness_ev 3.2365

PM7_Global_Softness_ev 0.3089757454039858

PM7_Chemical_Potential_ev -4.6535

PM7_Electronigativity_ev 4.6535

PM7_Back_Donation_Energy_ev -0.809125

PM7_Electrophilicity_ev 3.3454445002317317

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

SMILES C1=CC(=Cc2ccc([nH]2)C=c3ccc(=Cc4ccc[nH]4)[nH]3)N=C1

Canonical_SMILES C1=C/C(=Cc2ccc([nH]2)/C=c/2cc/c(=Cc3ccc[nH]3)/[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/h1-13,20,22-23H

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/h1-13,20,22-23H/b15-12+,16-11+,18-13+

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:;d2;d1;s1;s2;s3;s4;;s9;;s11;d9;d10;d11;d12;w6s14;w7s15;w8s16;s13s14;s15s16;d5s8;s6s7;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s23;/rC:;6.6,4.002,0;5.7887,4.5892,0;1.0015,0,0;-.3065,.9518,0;6.2902,3.0512,0;4.978,4.0009,0;1.3133,.9518,0;9.3542,3.0136,0;8.3738,3.2182,0;2.3064,3.8506,0;1.8057,2.9833,0;9.4597,2.0192,0;7.8741,2.3503,0;3.284,3.6401,0;2.4741,2.2373,0;6.8798,2.2435,0;4.0268,4.3096,0;2.2648,1.2595,0;8.5487,1.6059,0;3.392,2.6456,0;.5008,1.5426,0;5.2898,3.046,0;-.2944,-.4041,0;7.0754,4.1567,0;5.7884,5.0892,0;1.2949,-.4049,0;-.7821,1.1061,0;9.725,3.349,0;8.1693,3.6745,0;2.1037,4.3076,0;1.3084,2.9316,0;9.8937,1.771,0;6.6774,1.7863,0;3.9227,4.7986,0;2.6359,.9244,0;8.4472,1.1163,0;3.8254,2.3962,0;4.9973,2.6405,0;

Duplicates ChEBI36733_t1;ChEBI36734_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36733_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36733_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36733_t1.sdf

Formula	C₁₉H₁₆N₄
MW	300.36
InChIKey	LKUIUQBMNQJVRM-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	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	1.7456
PSA	59.73
MR	97.6971
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.79338
PM7_Total_Energy_ev	-3290.02406
PM7_Electronic_Energy_ev	-23276.62465
PM7_Dipole_Debye	5.30462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.89
PM7_LUMO_Energy_ev	-1.417
PM7_COSMO_Area_square_ang	340.88
PM7_COSMO_Volue_cubic_ang	364.89
PM7_Electron_Affinity_ev	1.417
PM7_Ionization_Energy_ev	7.89
PM7_Energy_Gap_ev	6.473
PM7_Global_Hardness_ev	3.2365
PM7_Global_Softness_ev	0.3089757454039858
PM7_Chemical_Potential_ev	-4.6535
PM7_Electronigativity_ev	4.6535
PM7_Back_Donation_Energy_ev	-0.809125
PM7_Electrophilicity_ev	3.3454445002317317
OPENEYE_Name	2-[(~{E})-pyrrol-2-ylidenemethyl]-5-[(~{E})-[(5~{E})-5-(1~{H}-pyrrol-2-ylmethylene)pyrrol-2-ylidene]methyl]-1~{H}-pyrrole
SMILES	C1=CC(=Cc2ccc([nH]2)C=c3ccc(=Cc4ccc[nH]4)[nH]3)N=C1
Canonical_SMILES	C1=C/C(=Cc2ccc([nH]2)/C=c/2cc/c(=Cc3ccc[nH]3)/[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/h1-13,20,22-23H
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/h1-13,20,22-23H/b15-12+,16-11+,18-13+
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:;d2;d1;s1;s2;s3;s4;;s9;;s11;d9;d10;d11;d12;w6s14;w7s15;w8s16;s13s14;s15s16;d5s8;s6s7;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s23;/rC:;6.6,4.002,0;5.7887,4.5892,0;1.0015,0,0;-.3065,.9518,0;6.2902,3.0512,0;4.978,4.0009,0;1.3133,.9518,0;9.3542,3.0136,0;8.3738,3.2182,0;2.3064,3.8506,0;1.8057,2.9833,0;9.4597,2.0192,0;7.8741,2.3503,0;3.284,3.6401,0;2.4741,2.2373,0;6.8798,2.2435,0;4.0268,4.3096,0;2.2648,1.2595,0;8.5487,1.6059,0;3.392,2.6456,0;.5008,1.5426,0;5.2898,3.046,0;-.2944,-.4041,0;7.0754,4.1567,0;5.7884,5.0892,0;1.2949,-.4049,0;-.7821,1.1061,0;9.725,3.349,0;8.1693,3.6745,0;2.1037,4.3076,0;1.3084,2.9316,0;9.8937,1.771,0;6.6774,1.7863,0;3.9227,4.7986,0;2.6359,.9244,0;8.4472,1.1163,0;3.8254,2.3962,0;4.9973,2.6405,0;
Duplicates	ChEBI36733_t1;ChEBI36734_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36733_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36733_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36733_t1.sdf