CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112309 (13478)

Formula C₂₂H₂₇N₃O

MW 349.47

InChIKey DVCXAZMAWLJHDX-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.0801

PSA 64.07

MR 107.348

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.88194

PM7_Total_Energy_ev -3920.06398

PM7_Electronic_Energy_ev -32260.48204

PM7_Dipole_Debye 6.15048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.992

PM7_LUMO_Energy_ev 0.194

PM7_COSMO_Area_square_ang 400.76

PM7_COSMO_Volue_cubic_ang 457.9

PM7_Electron_Affinity_ev -0.194

PM7_Ionization_Energy_ev 7.992

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -3.899

PM7_Electronigativity_ev 3.899

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 1.857097605668214

OPENEYE_Name 4-[4-[(2-amino-5-benzyl-1-methyl-imidazol-4-yl)methyl]phenyl]butan-1-ol

SMILES c1ccc(cc1)Cc2c(nc(n2C)N)Cc3ccc(cc3)CCCCO

Canonical_SMILES OCCCCc1ccc(cc1)Cc1nc(n(c1Cc1ccccc1)C)N

InChI 1/C22H27N3O/c1-25-21(16-18-8-3-2-4-9-18)20(24-22(25)23)15-19-12-10-17(11-13-19)7-5-6-14-26/h2-4,8-13,26H,5-7,14-16H2,1H3,(H2,23,24)/f/h23H2

InChI_3D 1S/C22H27N3O/c1-25-21(16-18-8-3-2-4-9-18)20(24-22(25)23)15-19-12-10-17(11-13-19)7-5-6-14-26/h2-4,8-13,26H,5-7,14-16H2,1H3,(H2,23,24)

AuxInfo 1/1/N:16,1,2,3,20,21,19,4,5,8,9,6,7,22,17,18,12,11,10,13,14,15,25,23,24,26/E:(3,4)(8,9)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;d13;;;s10s13;s11s14;s12;s19;s20;s21;s13d15;s14s15s16;s15;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s26;/rC:-4.1211,2.1897,0;-3.3801,2.8613,0;-3.9156,1.211,0;-2.424,2.551,0;-2.9595,.9008,0;-.7695,-2.5294,0;-2.1718,-1.5077,0;-1.3614,-3.3418,0;-2.7637,-2.3202,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;-2.3616,-3.2414,0;;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;-.5889,-.8082,0;-1.2577,1.2606,0;-2.9504,-4.0496,0;-3.5393,-4.8578,0;-4.1281,-5.6661,0;-4.717,-6.4743,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-5.3059,-7.2825,0;-4.5967,2.344,0;-3.485,3.3502,0;-4.2876,.8768,0;-2.0536,2.8869,0;-2.8568,.4114,0;-.2723,-2.5816,0;-2.3739,-1.0504,0;-1.1573,-3.7983,0;-3.2608,-2.2658,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.1034,1.7361,0;-1.412,.785,0;-2.5463,-4.344,0;-3.3545,-3.7552,0;-3.1352,-5.1523,0;-3.9434,-4.5634,0;-3.724,-5.9605,0;-4.5323,-5.3716,0;-4.3129,-6.7687,0;-5.1211,-6.1799,0;2.3692,1.7486,0;2.6357,.9246,0;-5.1031,-7.7396,0;

Duplicates CHEMBL112309

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112309.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112309.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112309.sdf

Formula	C₂₂H₂₇N₃O
MW	349.47
InChIKey	DVCXAZMAWLJHDX-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.0801
PSA	64.07
MR	107.348
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.88194
PM7_Total_Energy_ev	-3920.06398
PM7_Electronic_Energy_ev	-32260.48204
PM7_Dipole_Debye	6.15048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.992
PM7_LUMO_Energy_ev	0.194
PM7_COSMO_Area_square_ang	400.76
PM7_COSMO_Volue_cubic_ang	457.9
PM7_Electron_Affinity_ev	-0.194
PM7_Ionization_Energy_ev	7.992
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-3.899
PM7_Electronigativity_ev	3.899
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	1.857097605668214
OPENEYE_Name	4-[4-[(2-amino-5-benzyl-1-methyl-imidazol-4-yl)methyl]phenyl]butan-1-ol
SMILES	c1ccc(cc1)Cc2c(nc(n2C)N)Cc3ccc(cc3)CCCCO
Canonical_SMILES	OCCCCc1ccc(cc1)Cc1nc(n(c1Cc1ccccc1)C)N
InChI	1/C22H27N3O/c1-25-21(16-18-8-3-2-4-9-18)20(24-22(25)23)15-19-12-10-17(11-13-19)7-5-6-14-26/h2-4,8-13,26H,5-7,14-16H2,1H3,(H2,23,24)/f/h23H2
InChI_3D	1S/C22H27N3O/c1-25-21(16-18-8-3-2-4-9-18)20(24-22(25)23)15-19-12-10-17(11-13-19)7-5-6-14-26/h2-4,8-13,26H,5-7,14-16H2,1H3,(H2,23,24)
AuxInfo	1/1/N:16,1,2,3,20,21,19,4,5,8,9,6,7,22,17,18,12,11,10,13,14,15,25,23,24,26/E:(3,4)(8,9)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;d13;;;s10s13;s11s14;s12;s19;s20;s21;s13d15;s14s15s16;s15;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s26;/rC:-4.1211,2.1897,0;-3.3801,2.8613,0;-3.9156,1.211,0;-2.424,2.551,0;-2.9595,.9008,0;-.7695,-2.5294,0;-2.1718,-1.5077,0;-1.3614,-3.3418,0;-2.7637,-2.3202,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;-2.3616,-3.2414,0;;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;-.5889,-.8082,0;-1.2577,1.2606,0;-2.9504,-4.0496,0;-3.5393,-4.8578,0;-4.1281,-5.6661,0;-4.717,-6.4743,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-5.3059,-7.2825,0;-4.5967,2.344,0;-3.485,3.3502,0;-4.2876,.8768,0;-2.0536,2.8869,0;-2.8568,.4114,0;-.2723,-2.5816,0;-2.3739,-1.0504,0;-1.1573,-3.7983,0;-3.2608,-2.2658,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.1034,1.7361,0;-1.412,.785,0;-2.5463,-4.344,0;-3.3545,-3.7552,0;-3.1352,-5.1523,0;-3.9434,-4.5634,0;-3.724,-5.9605,0;-4.5323,-5.3716,0;-4.3129,-6.7687,0;-5.1211,-6.1799,0;2.3692,1.7486,0;2.6357,.9246,0;-5.1031,-7.7396,0;
Duplicates	CHEMBL112309
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112309.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112309.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112309.sdf