CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110915_p7 (11820)

Formula C₁₆H₁₉N₄O

MW 283.35

InChIKey OAOGVJYLUCAOOT-VSJTXPQINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.9532

PSA 61.24

MR 89.4754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.58865

PM7_Total_Energy_ev -3252.72968

PM7_Electronic_Energy_ev -23543.97014

PM7_Dipole_Debye 9.04955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.369

PM7_LUMO_Energy_ev -4.468

PM7_COSMO_Area_square_ang 332.28

PM7_COSMO_Volue_cubic_ang 354.12

PM7_Electron_Affinity_ev 4.468

PM7_Ionization_Energy_ev 12.369

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -8.4185

PM7_Electronigativity_ev 8.4185

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 8.969895234780408

OPENEYE_Name 1-benzyloxy-~{N}-(3-pyridylmethyl)-4,5-dihydroimidazol-3-ium-2-amine

SMILES c1ccc(cc1)CON2C(=[NH+]CC2)NCc3cccnc3

Canonical_SMILES c1ccc(cc1)CON1CC[NH]=C1NCc1cccnc1

InChI 1/C16H18N4O/c1-2-5-14(6-3-1)13-21-20-10-9-18-16(20)19-12-15-7-4-8-17-11-15/h1-8,11H,9-10,12-13H2,(H,18,19)/p+1/fC16H19N4O/h18-19H/q+1

InChI_3D 1S/C16H19N4O/c1-2-5-14(6-3-1)13-21-20-10-9-18-16(20)19-12-15-7-4-8-17-11-15/h1-8,11,18-19H,9-10,12-13H2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,9,15,16,10,11,12,17,18,20,19,21/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNN+NNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;;s13;s11;s10;d8s9;d12s13;s12s14;s12s15;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s20;s18;/rC:5.2109,2.1267,0;4.2576,1.8245,0;5.9531,1.4565,0;-.8675,.4975,0;4.0444,.8422,0;5.7399,.4742,0;;-.8675,1.5027,0;.8675,1.5027,0;4.7845,.162,0;.8675,.4975,0;2.5966,-1.505,0;2.0928,-3.0466,0;3.0929,-3.0467,0;1.7328,-.0038,0;4.5723,-.8152,0;0,2.0104,0;1.786,-2.0934,0;3.4078,-2.0974,0;2.5981,-.505,0;4.3602,-1.7924,0;5.317,2.6153,0;3.888,2.1612,0;6.4291,1.6096,0;-1.3001,.2469,0;3.5678,.6911,0;6.111,.1391,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6036,-3.1496,0;2.1446,-3.5439,0;3.0395,-3.5439,0;3.5815,-3.1527,0;1.9834,.4289,0;1.4822,-.4364,0;4.0837,-.7091,0;5.061,-.9213,0;3.0315,-.2556,0;1.3107,-1.9381,0;

Duplicates CHEMBL110915_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110915_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110915_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110915_p7.sdf

Formula	C₁₆H₁₉N₄O
MW	283.35
InChIKey	OAOGVJYLUCAOOT-VSJTXPQINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.9532
PSA	61.24
MR	89.4754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.58865
PM7_Total_Energy_ev	-3252.72968
PM7_Electronic_Energy_ev	-23543.97014
PM7_Dipole_Debye	9.04955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.369
PM7_LUMO_Energy_ev	-4.468
PM7_COSMO_Area_square_ang	332.28
PM7_COSMO_Volue_cubic_ang	354.12
PM7_Electron_Affinity_ev	4.468
PM7_Ionization_Energy_ev	12.369
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-8.4185
PM7_Electronigativity_ev	8.4185
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	8.969895234780408
OPENEYE_Name	1-benzyloxy-~{N}-(3-pyridylmethyl)-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1ccc(cc1)CON2C(=[NH+]CC2)NCc3cccnc3
Canonical_SMILES	c1ccc(cc1)CON1CC[NH]=C1NCc1cccnc1
InChI	1/C16H18N4O/c1-2-5-14(6-3-1)13-21-20-10-9-18-16(20)19-12-15-7-4-8-17-11-15/h1-8,11H,9-10,12-13H2,(H,18,19)/p+1/fC16H19N4O/h18-19H/q+1
InChI_3D	1S/C16H19N4O/c1-2-5-14(6-3-1)13-21-20-10-9-18-16(20)19-12-15-7-4-8-17-11-15/h1-8,11,18-19H,9-10,12-13H2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,9,15,16,10,11,12,17,18,20,19,21/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNN+NNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;;s13;s11;s10;d8s9;d12s13;s12s14;s12s15;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s20;s18;/rC:5.2109,2.1267,0;4.2576,1.8245,0;5.9531,1.4565,0;-.8675,.4975,0;4.0444,.8422,0;5.7399,.4742,0;;-.8675,1.5027,0;.8675,1.5027,0;4.7845,.162,0;.8675,.4975,0;2.5966,-1.505,0;2.0928,-3.0466,0;3.0929,-3.0467,0;1.7328,-.0038,0;4.5723,-.8152,0;0,2.0104,0;1.786,-2.0934,0;3.4078,-2.0974,0;2.5981,-.505,0;4.3602,-1.7924,0;5.317,2.6153,0;3.888,2.1612,0;6.4291,1.6096,0;-1.3001,.2469,0;3.5678,.6911,0;6.111,.1391,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6036,-3.1496,0;2.1446,-3.5439,0;3.0395,-3.5439,0;3.5815,-3.1527,0;1.9834,.4289,0;1.4822,-.4364,0;4.0837,-.7091,0;5.061,-.9213,0;3.0315,-.2556,0;1.3107,-1.9381,0;
Duplicates	CHEMBL110915_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110915_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110915_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110915_p7.sdf