CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192481 (2534867)

Formula C₁₈H₂₀N₆O

MW 336.4

InChIKey GUWOWZKZBCFXKY-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.9947

PSA 98.72

MR 97.4001

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.96788

PM7_Total_Energy_ev -3892.22341

PM7_Electronic_Energy_ev -30098.22063

PM7_Dipole_Debye 3.00686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 370.92

PM7_COSMO_Volue_cubic_ang 416.3

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -4.967

PM7_Electronigativity_ev 4.967

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 3.075428696085764

OPENEYE_Name ~{N}-[4-[3-(2-aminopyrimidin-4-yl)benzimidazol-5-yl]butyl]prop-2-enamide

SMILES c1cc2c(cc1CCCCNC(=O)C=C)n(cn2)c3ccnc(n3)N

Canonical_SMILES C=CC(=O)NCCCCc1ccc2c(c1)n(cn2)c1ccnc(n1)N

InChI 1/C18H20N6O/c1-2-17(25)20-9-4-3-5-13-6-7-14-15(11-13)24(12-22-14)16-8-10-21-18(19)23-16/h2,6-8,10-12H,1,3-5,9H2,(H,20,25)(H2,19,21,23)/f/h20H,19H2

InChI_3D 1S/C18H20N6O/c1-2-17(25)20-9-4-3-5-13-6-7-14-15(11-13)24(12-22-14)16-8-10-21-18(19)23-16/h2,6-8,10-12H,1,3-5,9H2,(H,20,25)(H2,19,21,23)

AuxInfo 1/1/N:12,13,16,17,15,1,2,3,18,5,4,6,7,8,9,10,14,11,23,24,19,20,21,22,25/F:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s2;s4d8;s3;;;d12;s13;s7;s15;s16;s17;s5d11;d6s8;d10s11;s6s9s10;s11;s14s18;d14;s1;s2;s3;s4;s5;s6;s12;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;/rC:;.868,-.4979,0;2.3317,3.0092,0;.868,1.5137,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;-5.2107,5.9907,0;-5.2078,4.9907,0;-4.3403,4.4932,0;-.8675,1.5033,0;-1.735,2.0008,0;-2.6024,2.4982,0;-3.4699,2.9957,0;3.6241,4.1796,0;2.6938,-.3126,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-4.3374,3.4932,0;-3.4757,4.9957,0;-.4327,-.2506,0;.8677,-.9979,0;1.8428,2.9045,0;.868,2.0137,0;2.3067,4.3357,0;3.7858,.5022,0;-5.6444,6.2394,0;-4.7784,6.2419,0;-5.6401,4.7394,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.9837,1.567,0;-1.4862,2.4345,0;-2.8512,2.0645,0;-2.3537,2.932,0;-3.7186,2.562,0;-3.2212,3.4294,0;5.4268,4.109,0;5.6044,3.2614,0;-4.7697,3.2419,0;

Duplicates CHEMBL5192481

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192481.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192481.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192481.sdf

Formula	C₁₈H₂₀N₆O
MW	336.4
InChIKey	GUWOWZKZBCFXKY-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.9947
PSA	98.72
MR	97.4001
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.96788
PM7_Total_Energy_ev	-3892.22341
PM7_Electronic_Energy_ev	-30098.22063
PM7_Dipole_Debye	3.00686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	370.92
PM7_COSMO_Volue_cubic_ang	416.3
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-4.967
PM7_Electronigativity_ev	4.967
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	3.075428696085764
OPENEYE_Name	~{N}-[4-[3-(2-aminopyrimidin-4-yl)benzimidazol-5-yl]butyl]prop-2-enamide
SMILES	c1cc2c(cc1CCCCNC(=O)C=C)n(cn2)c3ccnc(n3)N
Canonical_SMILES	C=CC(=O)NCCCCc1ccc2c(c1)n(cn2)c1ccnc(n1)N
InChI	1/C18H20N6O/c1-2-17(25)20-9-4-3-5-13-6-7-14-15(11-13)24(12-22-14)16-8-10-21-18(19)23-16/h2,6-8,10-12H,1,3-5,9H2,(H,20,25)(H2,19,21,23)/f/h20H,19H2
InChI_3D	1S/C18H20N6O/c1-2-17(25)20-9-4-3-5-13-6-7-14-15(11-13)24(12-22-14)16-8-10-21-18(19)23-16/h2,6-8,10-12H,1,3-5,9H2,(H,20,25)(H2,19,21,23)
AuxInfo	1/1/N:12,13,16,17,15,1,2,3,18,5,4,6,7,8,9,10,14,11,23,24,19,20,21,22,25/F:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s2;s4d8;s3;;;d12;s13;s7;s15;s16;s17;s5d11;d6s8;d10s11;s6s9s10;s11;s14s18;d14;s1;s2;s3;s4;s5;s6;s12;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;/rC:;.868,-.4979,0;2.3317,3.0092,0;.868,1.5137,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;-5.2107,5.9907,0;-5.2078,4.9907,0;-4.3403,4.4932,0;-.8675,1.5033,0;-1.735,2.0008,0;-2.6024,2.4982,0;-3.4699,2.9957,0;3.6241,4.1796,0;2.6938,-.3126,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-4.3374,3.4932,0;-3.4757,4.9957,0;-.4327,-.2506,0;.8677,-.9979,0;1.8428,2.9045,0;.868,2.0137,0;2.3067,4.3357,0;3.7858,.5022,0;-5.6444,6.2394,0;-4.7784,6.2419,0;-5.6401,4.7394,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.9837,1.567,0;-1.4862,2.4345,0;-2.8512,2.0645,0;-2.3537,2.932,0;-3.7186,2.562,0;-3.2212,3.4294,0;5.4268,4.109,0;5.6044,3.2614,0;-4.7697,3.2419,0;
Duplicates	CHEMBL5192481
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192481.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192481.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192481.sdf