CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191830_p0 (2534168)

Formula C₂₂H₂₂N₄O

MW 358.44

InChIKey HOXNKDCHKSBRKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.9562

PSA 41.37

MR 113.755

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.71234

PM7_Total_Energy_ev -4037.64466

PM7_Electronic_Energy_ev -33464.99327

PM7_Dipole_Debye 9.14213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 378.99

PM7_COSMO_Volue_cubic_ang 432.05

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -4.3965

PM7_Electronigativity_ev 4.3965

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 2.2866689045309356

OPENEYE_Name (11~{R})-11-benzyl-5-phenyl-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)c5ccccc5)CC2

Canonical_SMILES O=c1nc2N(CCn2c2c1CN(CC2)Cc1ccccc1)c1ccccc1

InChI 1/C22H22N4O/c27-21-19-16-24(15-17-7-3-1-4-8-17)12-11-20(19)26-14-13-25(22(26)23-21)18-9-5-2-6-10-18/h1-10H,11-16H2

InChI_3D 1S/C22H22N4O/c27-21-19-16-24(15-17-7-3-1-4-8-17)12-11-20(19)26-14-13-25(22(26)23-21)18-9-5-2-6-10-18/h1-10H,11-16H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,18,19,20,21,22,17,11,12,13,14,15,16,23,26,24,25,27/E:(3,4)(5,6)(7,8)(9,10)/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;s13;s14;s18;;s20;s11;s15d16;s12s16s20;s14s16s21;s17s19s22;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-3.4703,-2.0101,0;7.1665,1.0419,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;6.4971,.299,0;6.8634,1.9948,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;5.5145,.5112,0;5.8809,2.2071,0;-1.7306,-1.0025,0;5.2015,1.4663,0;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;3.817,2.5999,0;2.814,2.4976,0;-.8653,-.5012,0;3.4748,.0022,0;4.224,1.6775,0;2.6012,1.5124,0;;2.6037,-1.4989,0;-3.9029,-2.2607,0;7.6553,.9363,0;-3.9083,-.7614,0;-2.605,-3.0114,0;6.6507,-.1769,0;7.1997,2.3648,0;-2.607,-.0063,0;-1.3025,-2.2583,0;5.1798,.1398,0;5.7294,2.6836,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;3.7146,3.0893,0;4.293,2.7529,0;2.3169,2.5515,0;2.8156,2.9976,0;-1.1159,-.0686,0;-.6147,-.9339,0;

Duplicates CHEMBL5191830_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191830_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191830_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191830_p0.sdf

Formula	C₂₂H₂₂N₄O
MW	358.44
InChIKey	HOXNKDCHKSBRKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.9562
PSA	41.37
MR	113.755
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.71234
PM7_Total_Energy_ev	-4037.64466
PM7_Electronic_Energy_ev	-33464.99327
PM7_Dipole_Debye	9.14213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	378.99
PM7_COSMO_Volue_cubic_ang	432.05
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-4.3965
PM7_Electronigativity_ev	4.3965
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	2.2866689045309356
OPENEYE_Name	(11~{R})-11-benzyl-5-phenyl-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)c5ccccc5)CC2
Canonical_SMILES	O=c1nc2N(CCn2c2c1CN(CC2)Cc1ccccc1)c1ccccc1
InChI	1/C22H22N4O/c27-21-19-16-24(15-17-7-3-1-4-8-17)12-11-20(19)26-14-13-25(22(26)23-21)18-9-5-2-6-10-18/h1-10H,11-16H2
InChI_3D	1S/C22H22N4O/c27-21-19-16-24(15-17-7-3-1-4-8-17)12-11-20(19)26-14-13-25(22(26)23-21)18-9-5-2-6-10-18/h1-10H,11-16H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,18,19,20,21,22,17,11,12,13,14,15,16,23,26,24,25,27/E:(3,4)(5,6)(7,8)(9,10)/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s13;;s13;s14;s18;;s20;s11;s15d16;s12s16s20;s14s16s21;s17s19s22;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-3.4703,-2.0101,0;7.1665,1.0419,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;6.4971,.299,0;6.8634,1.9948,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;5.5145,.5112,0;5.8809,2.2071,0;-1.7306,-1.0025,0;5.2015,1.4663,0;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;3.817,2.5999,0;2.814,2.4976,0;-.8653,-.5012,0;3.4748,.0022,0;4.224,1.6775,0;2.6012,1.5124,0;;2.6037,-1.4989,0;-3.9029,-2.2607,0;7.6553,.9363,0;-3.9083,-.7614,0;-2.605,-3.0114,0;6.6507,-.1769,0;7.1997,2.3648,0;-2.607,-.0063,0;-1.3025,-2.2583,0;5.1798,.1398,0;5.7294,2.6836,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;3.7146,3.0893,0;4.293,2.7529,0;2.3169,2.5515,0;2.8156,2.9976,0;-1.1159,-.0686,0;-.6147,-.9339,0;
Duplicates	CHEMBL5191830_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191830_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191830_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191830_p0.sdf