CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186575_p0 (2528428)

Formula C₂₂H₃₀N₆O

MW 394.52

InChIKey DUGKWSLUPDXHDO-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.6307

PSA 89.07

MR 121.541

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.38721

PM7_Total_Energy_ev -4520.01934

PM7_Electronic_Energy_ev -40216.2594

PM7_Dipole_Debye 3.77013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.346

PM7_COSMO_Area_square_ang 409.52

PM7_COSMO_Volue_cubic_ang 479.9

PM7_Electron_Affinity_ev 0.346

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -4.4865

PM7_Electronigativity_ev 4.4865

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 2.4307067081270377

OPENEYE_Name 8-amino-2-cyclohexyl-5-[1-(4-piperidyl)pyrazol-4-yl]-3,4-dihydro-2,7-naphthyridin-1-one

SMILES c1c(c2c(c(n1)N)C(=O)N(CC2)C3CCCCC3)c4cnn(c4)C5CCNCC5

Canonical_SMILES Nc1ncc(c2c1C(=O)N(CC2)C1CCCCC1)c1cnn(c1)C1CCNCC1

InChI 1/C22H30N6O/c23-21-20-18(8-11-27(22(20)29)16-4-2-1-3-5-16)19(13-25-21)15-12-26-28(14-15)17-6-9-24-10-7-17/h12-14,16-17,24H,1-11H2,(H2,23,25)/f/h23H2

InChI_3D 1S/C22H30N6O/c23-21-20-18(8-11-27(22(20)29)16-4-2-1-3-5-16)19(13-25-21)15-12-26-28(14-15)17-6-9-24-10-7-17/h12-14,16-17,24H,1-11H2,(H2,23,25)

AuxInfo 1/1/N:11,12,13,14,15,16,17,10,19,20,18,2,1,3,5,22,21,7,4,6,8,9,28,26,23,24,27,25,29/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;s11;s11;s12;s13;;;s10;s16;s17;s16s17;s14s15;s1d8;d2;s3s21s24;s19s20;s9s18s22;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;s26;s28;s28;/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;3.8423,4.087,0;5.4707,3.4881,0;3.4954,3.1435,0;5.1237,2.5447,0;-2.3562,-4.5168,0;-.6254,-4.3957,0;2.6098,.492,0;-2.2861,-5.5195,0;-.5553,-5.3985,0;-1.5255,-3.9599,0;4.1343,2.3676,0;-.8707,1.5082,0;.5063,-2.5412,0;-.4983,-2.5432,0;-1.3853,-5.9654,0;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;3.845,4.587,0;3.3503,4.1759,0;5.9031,3.237,0;5.7926,3.8706,0;3.0637,3.3959,0;3.1712,2.7629,0;5.124,2.0447,0;5.616,2.4571,0;-2.5587,-4.0596,0;-2.8415,-4.6372,0;-.1281,-4.4475,0;-.4885,-3.9148,0;3.1026,.5763,0;2.778,.0211,0;-2.7832,-5.4663,0;-2.4258,-5.9996,0;-.3501,-5.8544,0;-.0704,-5.2765,0;-1.8725,-3.5999,0;4.3046,1.8975,0;-1.3504,-6.4642,0;-.433,3.2678,0;.433,3.2678,0;

Duplicates CHEMBL5186575_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186575_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186575_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186575_p0.sdf

Formula	C₂₂H₃₀N₆O
MW	394.52
InChIKey	DUGKWSLUPDXHDO-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.6307
PSA	89.07
MR	121.541
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.38721
PM7_Total_Energy_ev	-4520.01934
PM7_Electronic_Energy_ev	-40216.2594
PM7_Dipole_Debye	3.77013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.346
PM7_COSMO_Area_square_ang	409.52
PM7_COSMO_Volue_cubic_ang	479.9
PM7_Electron_Affinity_ev	0.346
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-4.4865
PM7_Electronigativity_ev	4.4865
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	2.4307067081270377
OPENEYE_Name	8-amino-2-cyclohexyl-5-[1-(4-piperidyl)pyrazol-4-yl]-3,4-dihydro-2,7-naphthyridin-1-one
SMILES	c1c(c2c(c(n1)N)C(=O)N(CC2)C3CCCCC3)c4cnn(c4)C5CCNCC5
Canonical_SMILES	Nc1ncc(c2c1C(=O)N(CC2)C1CCCCC1)c1cnn(c1)C1CCNCC1
InChI	1/C22H30N6O/c23-21-20-18(8-11-27(22(20)29)16-4-2-1-3-5-16)19(13-25-21)15-12-26-28(14-15)17-6-9-24-10-7-17/h12-14,16-17,24H,1-11H2,(H2,23,25)/f/h23H2
InChI_3D	1S/C22H30N6O/c23-21-20-18(8-11-27(22(20)29)16-4-2-1-3-5-16)19(13-25-21)15-12-26-28(14-15)17-6-9-24-10-7-17/h12-14,16-17,24H,1-11H2,(H2,23,25)
AuxInfo	1/1/N:11,12,13,14,15,16,17,10,19,20,18,2,1,3,5,22,21,7,4,6,8,9,28,26,23,24,27,25,29/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;s11;s11;s12;s13;;;s10;s16;s17;s16s17;s14s15;s1d8;d2;s3s21s24;s19s20;s9s18s22;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;s26;s28;s28;/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;3.8423,4.087,0;5.4707,3.4881,0;3.4954,3.1435,0;5.1237,2.5447,0;-2.3562,-4.5168,0;-.6254,-4.3957,0;2.6098,.492,0;-2.2861,-5.5195,0;-.5553,-5.3985,0;-1.5255,-3.9599,0;4.1343,2.3676,0;-.8707,1.5082,0;.5063,-2.5412,0;-.4983,-2.5432,0;-1.3853,-5.9654,0;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;3.845,4.587,0;3.3503,4.1759,0;5.9031,3.237,0;5.7926,3.8706,0;3.0637,3.3959,0;3.1712,2.7629,0;5.124,2.0447,0;5.616,2.4571,0;-2.5587,-4.0596,0;-2.8415,-4.6372,0;-.1281,-4.4475,0;-.4885,-3.9148,0;3.1026,.5763,0;2.778,.0211,0;-2.7832,-5.4663,0;-2.4258,-5.9996,0;-.3501,-5.8544,0;-.0704,-5.2765,0;-1.8725,-3.5999,0;4.3046,1.8975,0;-1.3504,-6.4642,0;-.433,3.2678,0;.433,3.2678,0;
Duplicates	CHEMBL5186575_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186575_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186575_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186575_p0.sdf