CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195131_p0 (2537806)

Formula C₂₂H₂₃N₅O

MW 373.46

InChIKey LGEUNMSYNAROFH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.2197

PSA 54.26

MR 115.799

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.91463

PM7_Total_Energy_ev -4237.33832

PM7_Electronic_Energy_ev -35797.62685

PM7_Dipole_Debye 7.80037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 392.43

PM7_COSMO_Volue_cubic_ang 452.14

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 2.5161485463355544

OPENEYE_Name (11~{R})-11-benzyl-5-(3-pyridylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(cc1)CN2Cc3c(n4c(nc3=O)N(CC4)Cc5cccnc5)CC2

Canonical_SMILES O=c1nc2N(CCn2c2c1CN(CC2)Cc1ccccc1)Cc1cccnc1

InChI 1/C22H23N5O/c28-21-19-16-25(14-17-5-2-1-3-6-17)10-8-20(19)27-12-11-26(22(27)24-21)15-18-7-4-9-23-13-18/h1-7,9,13H,8,10-12,14-16H2

InChI_3D 1S/C22H23N5O/c28-21-19-16-25(14-17-5-2-1-3-6-17)10-8-20(19)27-12-11-26(22(27)24-21)15-18-7-4-9-23-13-18/h1-7,9,13H,8,10-12,14-16H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,17,8,18,20,19,9,21,22,16,10,11,12,13,14,15,23,24,27,26,25,28/E:(2,3)(5,6)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;d12;s12;;s12;s13;s17;;s19;s10;s11;d8s9;s14d15;s13s15s19;s15s20s22;s16s18s21;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-3.4703,-2.0101,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;7.83,1.7883,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;6.8516,1.9952,0;8.1388,.8317,0;6.4878,.2986,0;-1.7306,-1.0025,0;6.1789,1.2552,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-.8653,-.5012,0;5.2015,1.4663,0;7.4693,.082,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-3.9029,-2.2607,0;-3.9083,-.7614,0;-2.605,-3.0114,0;8.1647,2.1597,0;-2.607,-.0063,0;-1.3025,-2.2583,0;6.698,2.471,0;8.628,.7283,0;6.1514,-.0713,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.0959,.9776,0;5.307,1.9551,0;

Duplicates CHEMBL5195131_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195131_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195131_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195131_p0.sdf

Formula	C₂₂H₂₃N₅O
MW	373.46
InChIKey	LGEUNMSYNAROFH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.2197
PSA	54.26
MR	115.799
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.91463
PM7_Total_Energy_ev	-4237.33832
PM7_Electronic_Energy_ev	-35797.62685
PM7_Dipole_Debye	7.80037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	392.43
PM7_COSMO_Volue_cubic_ang	452.14
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	2.5161485463355544
OPENEYE_Name	(11~{R})-11-benzyl-5-(3-pyridylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)CN2Cc3c(n4c(nc3=O)N(CC4)Cc5cccnc5)CC2
Canonical_SMILES	O=c1nc2N(CCn2c2c1CN(CC2)Cc1ccccc1)Cc1cccnc1
InChI	1/C22H23N5O/c28-21-19-16-25(14-17-5-2-1-3-6-17)10-8-20(19)27-12-11-26(22(27)24-21)15-18-7-4-9-23-13-18/h1-7,9,13H,8,10-12,14-16H2
InChI_3D	1S/C22H23N5O/c28-21-19-16-25(14-17-5-2-1-3-6-17)10-8-20(19)27-12-11-26(22(27)24-21)15-18-7-4-9-23-13-18/h1-7,9,13H,8,10-12,14-16H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,17,8,18,20,19,9,21,22,16,10,11,12,13,14,15,23,24,27,26,25,28/E:(2,3)(5,6)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;d12;s12;;s12;s13;s17;;s19;s10;s11;d8s9;s14d15;s13s15s19;s15s20s22;s16s18s21;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-3.4703,-2.0101,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;7.83,1.7883,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;6.8516,1.9952,0;8.1388,.8317,0;6.4878,.2986,0;-1.7306,-1.0025,0;6.1789,1.2552,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-.8653,-.5012,0;5.2015,1.4663,0;7.4693,.082,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-3.9029,-2.2607,0;-3.9083,-.7614,0;-2.605,-3.0114,0;8.1647,2.1597,0;-2.607,-.0063,0;-1.3025,-2.2583,0;6.698,2.471,0;8.628,.7283,0;6.1514,-.0713,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.0959,.9776,0;5.307,1.9551,0;
Duplicates	CHEMBL5195131_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195131_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195131_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195131_p0.sdf