CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111567_s0_p0 (12612)

Formula C₂₁H₂₀N₄O

MW 344.42

InChIKey RCWPAPFNFNQLML-XQCVEXDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 4.2237

PSA 91

MR 108.768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.98358

PM7_Total_Energy_ev -3888.73549

PM7_Electronic_Energy_ev -29443.34046

PM7_Dipole_Debye 2.41637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 372.87

PM7_COSMO_Volue_cubic_ang 408.74

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 3.5304700467161307

OPENEYE_Name 6-carbamimidoyl-~{N}-(1,2,3,4-tetrahydroisoquinolin-6-yl)naphthalene-2-carboxamide

SMILES c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)CCNC4)C(=N)N

Canonical_SMILES O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccc2c(c1)CCNC2

InChI 1/C21H20N4O/c22-20(23)16-3-1-14-10-17(4-2-13(14)9-16)21(26)25-19-6-5-18-12-24-8-7-15(18)11-19/h1-6,9-11,24H,7-8,12H2,(H3,22,23)(H,25,26)/f/h22,25H,23H2

InChI_3D 1S/C21H20N4O/c22-20(23)16-3-1-14-10-17(4-2-13(14)9-16)21(26)25-19-6-5-18-12-24-8-7-15(18)11-19/h1-6,9-11,24H,7-8,12H2,(H3,22,23)(H,25,26)

AuxInfo 1/1/N:1,2,3,4,5,6,19,21,7,8,9,20,10,11,15,12,13,14,16,17,18,22,24,23,25,26/E:(22,23)/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s15;s14;s19;w17;s20s21;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;/rC:-4.3353,-1.5001,0;-2.597,-3.5104,0;-5.2026,-2.0089,0;-1.7266,-3.0082,0;.8707,1.5185,0;0,1.0089,0;-4.3329,-3.5114,0;-2.602,-1.4991,0;.8707,-.4993,0;-3.4643,-3.0125,0;-3.4668,-2.0068,0;-5.2014,-3.0146,0;-1.7291,-2.0025,0;1.7414,1.0089,0;1.7371,0,0;;-6.0661,-3.5169,0;-.8638,-1.5013,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-6.9335,-3.0191,0;3.4848,1.0014,0;-6.0635,-4.5169,0;-.8653,-.5013,0;.0029,-2,0;-4.3359,-1.0001,0;-2.5965,-4.0104,0;-5.6366,-1.7607,0;-1.2933,-3.2578,0;.8707,2.0185,0;-.4338,1.2576,0;-4.3325,-4.0114,0;-2.604,-.9991,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-7.3658,-3.2703,0;3.9191,1.2491,0;-5.6298,-4.7657,0;-6.4959,-4.768,0;-1.2987,-.2519,0;

Duplicates CHEMBL111567_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111567_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111567_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111567_s0_p0.sdf

Formula	C₂₁H₂₀N₄O
MW	344.42
InChIKey	RCWPAPFNFNQLML-XQCVEXDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	4.2237
PSA	91
MR	108.768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.98358
PM7_Total_Energy_ev	-3888.73549
PM7_Electronic_Energy_ev	-29443.34046
PM7_Dipole_Debye	2.41637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	372.87
PM7_COSMO_Volue_cubic_ang	408.74
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	3.5304700467161307
OPENEYE_Name	6-carbamimidoyl-~{N}-(1,2,3,4-tetrahydroisoquinolin-6-yl)naphthalene-2-carboxamide
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)CCNC4)C(=N)N
Canonical_SMILES	O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccc2c(c1)CCNC2
InChI	1/C21H20N4O/c22-20(23)16-3-1-14-10-17(4-2-13(14)9-16)21(26)25-19-6-5-18-12-24-8-7-15(18)11-19/h1-6,9-11,24H,7-8,12H2,(H3,22,23)(H,25,26)/f/h22,25H,23H2
InChI_3D	1S/C21H20N4O/c22-20(23)16-3-1-14-10-17(4-2-13(14)9-16)21(26)25-19-6-5-18-12-24-8-7-15(18)11-19/h1-6,9-11,24H,7-8,12H2,(H3,22,23)(H,25,26)
AuxInfo	1/1/N:1,2,3,4,5,6,19,21,7,8,9,20,10,11,15,12,13,14,16,17,18,22,24,23,25,26/E:(22,23)/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s15;s14;s19;w17;s20s21;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;/rC:-4.3353,-1.5001,0;-2.597,-3.5104,0;-5.2026,-2.0089,0;-1.7266,-3.0082,0;.8707,1.5185,0;0,1.0089,0;-4.3329,-3.5114,0;-2.602,-1.4991,0;.8707,-.4993,0;-3.4643,-3.0125,0;-3.4668,-2.0068,0;-5.2014,-3.0146,0;-1.7291,-2.0025,0;1.7414,1.0089,0;1.7371,0,0;;-6.0661,-3.5169,0;-.8638,-1.5013,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-6.9335,-3.0191,0;3.4848,1.0014,0;-6.0635,-4.5169,0;-.8653,-.5013,0;.0029,-2,0;-4.3359,-1.0001,0;-2.5965,-4.0104,0;-5.6366,-1.7607,0;-1.2933,-3.2578,0;.8707,2.0185,0;-.4338,1.2576,0;-4.3325,-4.0114,0;-2.604,-.9991,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-7.3658,-3.2703,0;3.9191,1.2491,0;-5.6298,-4.7657,0;-6.4959,-4.768,0;-1.2987,-.2519,0;
Duplicates	CHEMBL111567_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111567_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111567_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111567_s0_p0.sdf