CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102830_s0_p0_t0 (2943)

Formula C₂₂H₂₄N₄O₃

MW 392.46

InChIKey ONCFTTNZEWQYPY-YKMMICOTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 5.3278

PSA 103.36

MR 113.695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.28907

PM7_Total_Energy_ev -4651.64049

PM7_Electronic_Energy_ev -35573.77286

PM7_Dipole_Debye 0.91095

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 441.12

PM7_COSMO_Volue_cubic_ang 478.29

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.3777928118393237

OPENEYE_Name ~{N}-ethoxy-4-[5-[4-(~{N}-ethoxycarbamimidoyl)phenyl]-2-furyl]benzamidine

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

Canonical_SMILES CCONC(=N)c1ccc(cc1)c1ccc(o1)c1ccc(cc1)C(=N)NOCC

InChI 1/C22H24N4O3/c1-3-27-25-21(23)17-9-5-15(6-10-17)19-13-14-20(29-19)16-7-11-18(12-8-16)22(24)26-28-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)/f/h23-26H

InChI_3D 1S/C22H24N4O3/c1-3-27-25-21(23)17-9-5-15(6-10-17)19-13-14-20(29-19)16-7-11-18(12-8-16)22(24)26-28-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,23,24,25,26,28,29,27/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)(27,28)/gE:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10s12;s13;s14;;;s19;s20;w17;w18;s17;s18;s15s16;s21s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;2.4712,2.238,0;3.0051,.5871,0;-2.9548,.899,0;-2.4193,2.5493,0;3.4277,2.5473,0;3.9615,.8964,0;;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;-7.3009,.4898,0;7.7743,2.1309,0;-6.558,1.1593,0;7.0321,2.8011,0;-4.3294,3.1676,0;5.8714,1.5156,0;-4.864,1.5201,0;5.3384,3.1636,0;.5008,1.5426,0;-5.8152,1.8287,0;6.2899,3.4713,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.0996,2.5725,0;2.8997,.0984,0;-3.3252,.5632,0;-2.522,3.0387,0;3.5309,3.0365,0;4.3316,.5602,0;-.2944,-.4041,0;1.2949,-.4049,0;-6.9662,.1184,0;-7.6356,.8613,0;-7.6724,.1551,0;7.4392,1.7598,0;8.1094,2.502,0;8.1454,1.7958,0;-6.8928,1.5307,0;-6.2233,.7878,0;7.3672,3.1722,0;6.697,2.43,0;-4.805,3.3219,0;5.7667,1.0266,0;-4.7598,1.031,0;4.9673,3.4987,0;

Duplicates CHEMBL102830_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102830_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102830_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102830_s0_p0_t0.sdf

Formula	C₂₂H₂₄N₄O₃
MW	392.46
InChIKey	ONCFTTNZEWQYPY-YKMMICOTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	5.3278
PSA	103.36
MR	113.695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.28907
PM7_Total_Energy_ev	-4651.64049
PM7_Electronic_Energy_ev	-35573.77286
PM7_Dipole_Debye	0.91095
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	441.12
PM7_COSMO_Volue_cubic_ang	478.29
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.3777928118393237
OPENEYE_Name	~{N}-ethoxy-4-[5-[4-(~{N}-ethoxycarbamimidoyl)phenyl]-2-furyl]benzamidine
SMILES	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(=N)NOCC)C(=N)NOCC
Canonical_SMILES	CCONC(=N)c1ccc(cc1)c1ccc(o1)c1ccc(cc1)C(=N)NOCC
InChI	1/C22H24N4O3/c1-3-27-25-21(23)17-9-5-15(6-10-17)19-13-14-20(29-19)16-7-11-18(12-8-16)22(24)26-28-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)/f/h23-26H
InChI_3D	1S/C22H24N4O3/c1-3-27-25-21(23)17-9-5-15(6-10-17)19-13-14-20(29-19)16-7-11-18(12-8-16)22(24)26-28-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,23,24,25,26,28,29,27/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)(27,28)/gE:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10s12;s13;s14;;;s19;s20;w17;w18;s17;s18;s15s16;s21s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;2.4712,2.238,0;3.0051,.5871,0;-2.9548,.899,0;-2.4193,2.5493,0;3.4277,2.5473,0;3.9615,.8964,0;;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;-7.3009,.4898,0;7.7743,2.1309,0;-6.558,1.1593,0;7.0321,2.8011,0;-4.3294,3.1676,0;5.8714,1.5156,0;-4.864,1.5201,0;5.3384,3.1636,0;.5008,1.5426,0;-5.8152,1.8287,0;6.2899,3.4713,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.0996,2.5725,0;2.8997,.0984,0;-3.3252,.5632,0;-2.522,3.0387,0;3.5309,3.0365,0;4.3316,.5602,0;-.2944,-.4041,0;1.2949,-.4049,0;-6.9662,.1184,0;-7.6356,.8613,0;-7.6724,.1551,0;7.4392,1.7598,0;8.1094,2.502,0;8.1454,1.7958,0;-6.8928,1.5307,0;-6.2233,.7878,0;7.3672,3.1722,0;6.697,2.43,0;-4.805,3.3219,0;5.7667,1.0266,0;-4.7598,1.031,0;4.9673,3.4987,0;
Duplicates	CHEMBL102830_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102830_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102830_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102830_s0_p0_t0.sdf