CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186575_p7 (2528429)

Formula C₂₂H₃₁N₆O

MW 395.53

InChIKey DUGKWSLUPDXHDO-MVDRHXBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.8449

PSA 93.65

MR 122.503

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.10524

PM7_Total_Energy_ev -4526.7191

PM7_Electronic_Energy_ev -40570.25194

PM7_Dipole_Debye 35.97953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.421

PM7_LUMO_Energy_ev -4.042

PM7_COSMO_Area_square_ang 411.49

PM7_COSMO_Volue_cubic_ang 485.98

PM7_Electron_Affinity_ev 4.042

PM7_Ionization_Energy_ev 10.421

PM7_Energy_Gap_ev 6.379

PM7_Global_Hardness_ev 3.1895

PM7_Global_Softness_ev 0.31352876626430476

PM7_Chemical_Potential_ev -7.2315

PM7_Electronigativity_ev 7.2315

PM7_Back_Donation_Energy_ev -0.797375

PM7_Electrophilicity_ev 8.197929495218686

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

SMILES c1c(c2c(c(n1)N)C(=O)N(CC2)C3CCCCC3)c4cnn(c4)C5CC[NH2+]CC5

Canonical_SMILES Nc1ncc(c2c1C(=O)N(CC2)C1CCCCC1)c1cnn(c1)C1CC[NH2+]CC1

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)/p+1/fC22H31N6O/h24H,23H2/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-1.6799,-6.3694,0;-.433,3.2678,0;.433,3.2678,0;-1.0372,-6.3244,0;

Duplicates CHEMBL5186575_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186575_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186575_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186575_p7.sdf

Formula	C₂₂H₃₁N₆O
MW	395.53
InChIKey	DUGKWSLUPDXHDO-MVDRHXBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.8449
PSA	93.65
MR	122.503
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.10524
PM7_Total_Energy_ev	-4526.7191
PM7_Electronic_Energy_ev	-40570.25194
PM7_Dipole_Debye	35.97953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.421
PM7_LUMO_Energy_ev	-4.042
PM7_COSMO_Area_square_ang	411.49
PM7_COSMO_Volue_cubic_ang	485.98
PM7_Electron_Affinity_ev	4.042
PM7_Ionization_Energy_ev	10.421
PM7_Energy_Gap_ev	6.379
PM7_Global_Hardness_ev	3.1895
PM7_Global_Softness_ev	0.31352876626430476
PM7_Chemical_Potential_ev	-7.2315
PM7_Electronigativity_ev	7.2315
PM7_Back_Donation_Energy_ev	-0.797375
PM7_Electrophilicity_ev	8.197929495218686
OPENEYE_Name	8-amino-2-cyclohexyl-5-(1-piperidin-1-ium-4-ylpyrazol-4-yl)-3,4-dihydro-2,7-naphthyridin-1-one
SMILES	c1c(c2c(c(n1)N)C(=O)N(CC2)C3CCCCC3)c4cnn(c4)C5CC[NH2+]CC5
Canonical_SMILES	Nc1ncc(c2c1C(=O)N(CC2)C1CCCCC1)c1cnn(c1)C1CC[NH2+]CC1
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)/p+1/fC22H31N6O/h24H,23H2/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-1.6799,-6.3694,0;-.433,3.2678,0;.433,3.2678,0;-1.0372,-6.3244,0;
Duplicates	CHEMBL5186575_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186575_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186575_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186575_p7.sdf