CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36305 (11785)

Formula C₁₉H₂₀N₄

MW 304.39

InChIKey AXMKEYXDFDKKIO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.7714

PSA 63.16

MR 92.2038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.37942

PM7_Total_Energy_ev -3347.4456

PM7_Electronic_Energy_ev -25538.23953

PM7_Dipole_Debye 1.6834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev 0.958

PM7_COSMO_Area_square_ang 351.68

PM7_COSMO_Volue_cubic_ang 388.79

PM7_Electron_Affinity_ev -0.958

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 9.658

PM7_Global_Hardness_ev 4.829

PM7_Global_Softness_ev 0.2070822116380203

PM7_Chemical_Potential_ev -3.871

PM7_Electronigativity_ev 3.871

PM7_Back_Donation_Energy_ev -1.20725

PM7_Electrophilicity_ev 1.551526299440878

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

SMILES c1cc([nH]c1)Cc2ccc([nH]2)Cc3ccc([nH]3)Cc4ccc[nH]4

Canonical_SMILES c1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc[nH]1

InChI 1/C19H20N4/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/h1-10,20-23H,11-13H2

InChI_3D 1S/C19H20N4/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/h1-10,20-23H,11-13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,17,18,19,11,12,13,14,15,16,20,21,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/rA:43nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;d1;d2;d3;d4;d5;d6;d7;d8;s11s13;s12s14;s15s16;s9s11;s10s12;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;/rC:;10.2377,6.648,0;1.0015,0,0;9.2362,6.648,0;4.0226,.9758,0;6.215,5.6722,0;4.8339,1.563,0;5.4037,5.085,0;-.3065,.9518,0;10.5442,5.6962,0;1.3133,.9518,0;8.9244,5.6962,0;3.2163,1.5672,0;7.0214,5.0808,0;4.5284,2.5169,0;5.7092,4.1311,0;2.2648,1.2595,0;7.9729,5.3885,0;5.1188,3.324,0;.5008,1.5426,0;9.7369,5.1054,0;3.5239,2.5191,0;6.7138,4.1289,0;-.2944,-.4041,0;10.5321,7.0521,0;1.2949,-.4049,0;8.9428,7.0529,0;4.0211,.4758,0;6.2166,6.1722,0;5.309,1.4071,0;4.9287,5.2409,0;-.7821,1.1061,0;11.0198,5.5419,0;2.1109,1.7352,0;2.4186,.7837,0;8.1267,4.9128,0;7.819,5.8643,0;4.7153,3.6192,0;5.5224,3.0288,0;.5,2.0426,0;9.7376,4.6054,0;3.2301,2.9237,0;7.0076,3.7243,0;

Duplicates ChEBI36305

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36305.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36305.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36305.sdf

Formula	C₁₉H₂₀N₄
MW	304.39
InChIKey	AXMKEYXDFDKKIO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.7714
PSA	63.16
MR	92.2038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.37942
PM7_Total_Energy_ev	-3347.4456
PM7_Electronic_Energy_ev	-25538.23953
PM7_Dipole_Debye	1.6834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	0.958
PM7_COSMO_Area_square_ang	351.68
PM7_COSMO_Volue_cubic_ang	388.79
PM7_Electron_Affinity_ev	-0.958
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	9.658
PM7_Global_Hardness_ev	4.829
PM7_Global_Softness_ev	0.2070822116380203
PM7_Chemical_Potential_ev	-3.871
PM7_Electronigativity_ev	3.871
PM7_Back_Donation_Energy_ev	-1.20725
PM7_Electrophilicity_ev	1.551526299440878
OPENEYE_Name	2-(1~{H}-pyrrol-2-ylmethyl)-5-[[5-(1~{H}-pyrrol-2-ylmethyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrole
SMILES	c1cc([nH]c1)Cc2ccc([nH]2)Cc3ccc([nH]3)Cc4ccc[nH]4
Canonical_SMILES	c1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc[nH]1
InChI	1/C19H20N4/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/h1-10,20-23H,11-13H2
InChI_3D	1S/C19H20N4/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/h1-10,20-23H,11-13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,17,18,19,11,12,13,14,15,16,20,21,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/rA:43nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;d1;d2;d3;d4;d5;d6;d7;d8;s11s13;s12s14;s15s16;s9s11;s10s12;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;/rC:;10.2377,6.648,0;1.0015,0,0;9.2362,6.648,0;4.0226,.9758,0;6.215,5.6722,0;4.8339,1.563,0;5.4037,5.085,0;-.3065,.9518,0;10.5442,5.6962,0;1.3133,.9518,0;8.9244,5.6962,0;3.2163,1.5672,0;7.0214,5.0808,0;4.5284,2.5169,0;5.7092,4.1311,0;2.2648,1.2595,0;7.9729,5.3885,0;5.1188,3.324,0;.5008,1.5426,0;9.7369,5.1054,0;3.5239,2.5191,0;6.7138,4.1289,0;-.2944,-.4041,0;10.5321,7.0521,0;1.2949,-.4049,0;8.9428,7.0529,0;4.0211,.4758,0;6.2166,6.1722,0;5.309,1.4071,0;4.9287,5.2409,0;-.7821,1.1061,0;11.0198,5.5419,0;2.1109,1.7352,0;2.4186,.7837,0;8.1267,4.9128,0;7.819,5.8643,0;4.7153,3.6192,0;5.5224,3.0288,0;.5,2.0426,0;9.7376,4.6054,0;3.2301,2.9237,0;7.0076,3.7243,0;
Duplicates	ChEBI36305
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36305.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36305.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36305.sdf