CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41274_p0 (13013)

Formula C₂₂H₂₄N₄O

MW 360.46

InChIKey UDRBFQQQLONWPG-JGGWPSDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 5.4646

PSA 89.9

MR 111.525

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.43562

PM7_Total_Energy_ev -4064.76108

PM7_Electronic_Energy_ev -31355.09081

PM7_Dipole_Debye 2.71044

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 416.49

PM7_COSMO_Volue_cubic_ang 447.35

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -4.6915

PM7_Electronigativity_ev 4.6915

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 2.9048663389204172

OPENEYE_Name ~{N}'-ethyl-4-[5-[4-[(~{Z})-~{N}'-ethylcarbamimidoyl]phenyl]-2-furyl]benzamidine

SMILES c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(=NCC)N)C(=NCC)N

Canonical_SMILES CC/N=C(/c1ccc(cc1)c1ccc(o1)c1ccc(cc1)/C(=N/CC)/N)N

InChI 1/C22H24N4O/c1-3-25-21(23)17-9-5-15(6-10-17)19-13-14-20(27-19)16-7-11-18(12-8-16)22(24)26-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)/f/h23-24H2

InChI_3D 1S/C22H24N4O/c1-3-25-21(23)17-9-5-15(6-10-17)19-13-14-20(27-19)16-7-11-18(12-8-16)22(24)26-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,25,26,23,24,27/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/gE:(1,2)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10s12;s13;s14;;;s19;s20;w17s21;w18s22;s17;s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s25;s26;s26;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;3.0051,.5871,0;2.4712,2.238,0;-2.9548,.899,0;-2.4193,2.5493,0;3.9615,.8964,0;3.4277,2.5473,0;;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.1699,1.8809,0;4.1777,1.8781,0;-.3065,.9518,0;1.3133,.9518,0;-4.1211,2.1895,0;5.1291,2.1857,0;-6.2318,3.7848,0;3.854,4.5039,0;-5.2806,3.4762,0;4.5962,3.8338,0;-4.3294,3.1676,0;5.3384,3.1636,0;-4.864,1.5201,0;5.8714,1.5156,0;.5008,1.5426,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.8997,.0984,0;2.0996,2.5725,0;-3.3252,.5632,0;-2.522,3.0387,0;4.3316,.5602,0;3.5309,3.0365,0;-.2944,-.4041,0;1.2949,-.4049,0;-6.3861,3.3092,0;-6.0775,4.2604,0;-6.7074,3.9391,0;3.5189,4.1328,0;4.1891,4.875,0;3.4829,4.839,0;-5.1263,3.9518,0;-5.4349,3.0006,0;4.9313,4.2049,0;4.2611,3.4627,0;-5.3396,1.6744,0;-4.7598,1.031,0;6.3471,1.6694,0;5.7667,1.0266,0;

Duplicates ChEBI41274_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41274_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41274_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41274_p0.sdf

Formula	C₂₂H₂₄N₄O
MW	360.46
InChIKey	UDRBFQQQLONWPG-JGGWPSDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	5.4646
PSA	89.9
MR	111.525
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.43562
PM7_Total_Energy_ev	-4064.76108
PM7_Electronic_Energy_ev	-31355.09081
PM7_Dipole_Debye	2.71044
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	416.49
PM7_COSMO_Volue_cubic_ang	447.35
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-4.6915
PM7_Electronigativity_ev	4.6915
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	2.9048663389204172
OPENEYE_Name	~{N}'-ethyl-4-[5-[4-[(~{Z})-~{N}'-ethylcarbamimidoyl]phenyl]-2-furyl]benzamidine
SMILES	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(=NCC)N)C(=NCC)N
Canonical_SMILES	CC/N=C(/c1ccc(cc1)c1ccc(o1)c1ccc(cc1)/C(=N/CC)/N)N
InChI	1/C22H24N4O/c1-3-25-21(23)17-9-5-15(6-10-17)19-13-14-20(27-19)16-7-11-18(12-8-16)22(24)26-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)/f/h23-24H2
InChI_3D	1S/C22H24N4O/c1-3-25-21(23)17-9-5-15(6-10-17)19-13-14-20(27-19)16-7-11-18(12-8-16)22(24)26-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,25,26,23,24,27/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/gE:(1,2)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10s12;s13;s14;;;s19;s20;w17s21;w18s22;s17;s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s25;s26;s26;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;3.0051,.5871,0;2.4712,2.238,0;-2.9548,.899,0;-2.4193,2.5493,0;3.9615,.8964,0;3.4277,2.5473,0;;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.1699,1.8809,0;4.1777,1.8781,0;-.3065,.9518,0;1.3133,.9518,0;-4.1211,2.1895,0;5.1291,2.1857,0;-6.2318,3.7848,0;3.854,4.5039,0;-5.2806,3.4762,0;4.5962,3.8338,0;-4.3294,3.1676,0;5.3384,3.1636,0;-4.864,1.5201,0;5.8714,1.5156,0;.5008,1.5426,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.8997,.0984,0;2.0996,2.5725,0;-3.3252,.5632,0;-2.522,3.0387,0;4.3316,.5602,0;3.5309,3.0365,0;-.2944,-.4041,0;1.2949,-.4049,0;-6.3861,3.3092,0;-6.0775,4.2604,0;-6.7074,3.9391,0;3.5189,4.1328,0;4.1891,4.875,0;3.4829,4.839,0;-5.1263,3.9518,0;-5.4349,3.0006,0;4.9313,4.2049,0;4.2611,3.4627,0;-5.3396,1.6744,0;-4.7598,1.031,0;6.3471,1.6694,0;5.7667,1.0266,0;
Duplicates	ChEBI41274_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41274_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41274_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41274_p0.sdf