CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189688 (2531788)

Formula C₂₂H₂₉N₅O

MW 379.5

InChIKey RZYYJEYQNNJBMD-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.4925

PSA 77.04

MR 114.824

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.37522

PM7_Total_Energy_ev -4320.39379

PM7_Electronic_Energy_ev -38033.89195

PM7_Dipole_Debye 5.1832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -0.308

PM7_COSMO_Area_square_ang 400.08

PM7_COSMO_Volue_cubic_ang 467.08

PM7_Electron_Affinity_ev 0.308

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.4435

PM7_Electronigativity_ev 4.4435

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 2.3872194716479265

OPENEYE_Name 8-amino-2-cyclohexyl-5-(1-cyclopentylpyrazol-4-yl)-3,4-dihydro-2,7-naphthyridin-1-one

SMILES c1c(c2c(c(n1)N)C(=O)N(CC2)C3CCCCC3)c4cnn(c4)C5CCCC5

Canonical_SMILES O=C1N(CCc2c1c(N)ncc2c1cnn(c1)C1CCCC1)C1CCCCC1

InChI 1/C22H29N5O/c23-21-20-18(10-11-26(22(20)28)16-6-2-1-3-7-16)19(13-24-21)15-12-25-27(14-15)17-8-4-5-9-17/h12-14,16-17H,1-11H2,(H2,23,24)/f/h23H2

InChI_3D 1S/C22H29N5O/c23-21-20-18(10-11-26(22(20)28)16-6-2-1-3-7-16)19(13-24-21)15-12-25-27(14-15)17-8-4-5-9-17/h12-14,16-17H,1-11H2,(H2,23,24)

AuxInfo 1/1/N:11,14,15,12,13,18,19,16,17,10,20,2,1,3,5,22,21,7,4,6,8,9,27,23,24,26,25,28/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;;s12;s11;s11;s12;s13;s14;s15;s10;s16s17;s18s19;s1d8;d2;s3s21s24;s9s20s22;s8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s27;s27;/rC:-.8707,.4993,0;.8099,-1.5879,0;-.8078,-1.5906,0;;.0011,-1,0;.8707,1.5082,0;.8664,.4993,0;0,2.0178,0;1.7418,2.0118,0;1.7332,-.006,0;4.8282,4.2544,0;-.8658,-5.4369,0;-1.8617,-5.5443,0;3.8423,4.087,0;5.4707,3.4881,0;-.658,-4.4573,0;-2.2709,-4.627,0;3.4954,3.1435,0;5.1237,2.5447,0;2.6098,.492,0;-1.5255,-3.9599,0;4.1343,2.3676,0;-.8707,1.5082,0;.5063,-2.5412,0;-.4983,-2.5432,0;2.6141,1.5007,0;0,3.0178,0;1.7447,3.0118,0;-1.3033,.2487,0;1.285,-1.4321,0;-1.2835,-1.4366,0;2.0523,-.391,0;1.4099,-.3874,0;5.2619,4.5034,0;4.6593,4.725,0;-.8649,-5.9369,0;-.3685,-5.4886,0;-2.337,-5.6994,0;-1.7568,-6.0331,0;3.845,4.587,0;3.3503,4.1759,0;5.9031,3.237,0;5.7926,3.8706,0;-.1823,-4.6113,0;-.4556,-4.0001,0;-2.5641,-4.2219,0;-2.7041,-4.8767,0;3.0637,3.3959,0;3.1712,2.7629,0;5.124,2.0447,0;5.616,2.4571,0;3.1026,.5763,0;2.778,.0211,0;-1.8967,-3.625,0;4.3046,1.8975,0;-.433,3.2678,0;.433,3.2678,0;

Duplicates CHEMBL5189688

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189688.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189688.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189688.sdf

Formula	C₂₂H₂₉N₅O
MW	379.5
InChIKey	RZYYJEYQNNJBMD-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.4925
PSA	77.04
MR	114.824
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.37522
PM7_Total_Energy_ev	-4320.39379
PM7_Electronic_Energy_ev	-38033.89195
PM7_Dipole_Debye	5.1832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-0.308
PM7_COSMO_Area_square_ang	400.08
PM7_COSMO_Volue_cubic_ang	467.08
PM7_Electron_Affinity_ev	0.308
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.4435
PM7_Electronigativity_ev	4.4435
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	2.3872194716479265
OPENEYE_Name	8-amino-2-cyclohexyl-5-(1-cyclopentylpyrazol-4-yl)-3,4-dihydro-2,7-naphthyridin-1-one
SMILES	c1c(c2c(c(n1)N)C(=O)N(CC2)C3CCCCC3)c4cnn(c4)C5CCCC5
Canonical_SMILES	O=C1N(CCc2c1c(N)ncc2c1cnn(c1)C1CCCC1)C1CCCCC1
InChI	1/C22H29N5O/c23-21-20-18(10-11-26(22(20)28)16-6-2-1-3-7-16)19(13-24-21)15-12-25-27(14-15)17-8-4-5-9-17/h12-14,16-17H,1-11H2,(H2,23,24)/f/h23H2
InChI_3D	1S/C22H29N5O/c23-21-20-18(10-11-26(22(20)28)16-6-2-1-3-7-16)19(13-24-21)15-12-25-27(14-15)17-8-4-5-9-17/h12-14,16-17H,1-11H2,(H2,23,24)
AuxInfo	1/1/N:11,14,15,12,13,18,19,16,17,10,20,2,1,3,5,22,21,7,4,6,8,9,27,23,24,26,25,28/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;;s12;s11;s11;s12;s13;s14;s15;s10;s16s17;s18s19;s1d8;d2;s3s21s24;s9s20s22;s8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s27;s27;/rC:-.8707,.4993,0;.8099,-1.5879,0;-.8078,-1.5906,0;;.0011,-1,0;.8707,1.5082,0;.8664,.4993,0;0,2.0178,0;1.7418,2.0118,0;1.7332,-.006,0;4.8282,4.2544,0;-.8658,-5.4369,0;-1.8617,-5.5443,0;3.8423,4.087,0;5.4707,3.4881,0;-.658,-4.4573,0;-2.2709,-4.627,0;3.4954,3.1435,0;5.1237,2.5447,0;2.6098,.492,0;-1.5255,-3.9599,0;4.1343,2.3676,0;-.8707,1.5082,0;.5063,-2.5412,0;-.4983,-2.5432,0;2.6141,1.5007,0;0,3.0178,0;1.7447,3.0118,0;-1.3033,.2487,0;1.285,-1.4321,0;-1.2835,-1.4366,0;2.0523,-.391,0;1.4099,-.3874,0;5.2619,4.5034,0;4.6593,4.725,0;-.8649,-5.9369,0;-.3685,-5.4886,0;-2.337,-5.6994,0;-1.7568,-6.0331,0;3.845,4.587,0;3.3503,4.1759,0;5.9031,3.237,0;5.7926,3.8706,0;-.1823,-4.6113,0;-.4556,-4.0001,0;-2.5641,-4.2219,0;-2.7041,-4.8767,0;3.0637,3.3959,0;3.1712,2.7629,0;5.124,2.0447,0;5.616,2.4571,0;3.1026,.5763,0;2.778,.0211,0;-1.8967,-3.625,0;4.3046,1.8975,0;-.433,3.2678,0;.433,3.2678,0;
Duplicates	CHEMBL5189688
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189688.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189688.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189688.sdf