CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197985_p7 (2540889)

Formula C₂₀H₂₇N₆O

MW 367.47

InChIKey NTZZVPFINNIFIF-XSACLEQINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 58

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 1.34

logP 3.0647

PSA 93.65

MR 112.889

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.23475

PM7_Total_Energy_ev -4225.78352

PM7_Electronic_Energy_ev -36046.69464

PM7_Dipole_Debye 34.24457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.424

PM7_LUMO_Energy_ev -4.046

PM7_COSMO_Area_square_ang 381.96

PM7_COSMO_Volue_cubic_ang 444.4

PM7_Electron_Affinity_ev 4.046

PM7_Ionization_Energy_ev 10.424

PM7_Energy_Gap_ev 6.378

PM7_Global_Hardness_ev 3.189

PM7_Global_Softness_ev 0.31357792411414237

PM7_Chemical_Potential_ev -7.235

PM7_Electronigativity_ev 7.235

PM7_Back_Donation_Energy_ev -0.79725

PM7_Electrophilicity_ev 8.207153496393854

OPENEYE_Name 8-amino-2-cyclobutyl-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)C3CCC3)c4cnn(c4)C5CC[NH2+]CC5

Canonical_SMILES O=C1N(CCc2c1c(N)ncc2c1cnn(c1)C1CC[NH2+]CC1)C1CCC1

InChI 1/C20H26N6O/c21-19-18-16(6-9-25(20(18)27)14-2-1-3-14)17(11-23-19)13-10-24-26(12-13)15-4-7-22-8-5-15/h10-12,14-15,22H,1-9H2,(H2,21,23)/p+1/fC20H27N6O/h22H,21H2/q+1

InChI_3D 1S/C20H26N6O/c21-19-18-16(6-9-25(20(18)27)14-2-1-3-14)17(11-23-19)13-10-24-26(12-13)15-4-7-22-8-5-15/h10-12,14-15,22H,1-9H2,(H2,21,23)/p+1

AuxInfo 1/1/N:11,12,13,14,15,10,17,18,16,2,1,3,5,20,19,7,4,6,8,9,26,24,21,22,25,23,27/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;s11;s11;;;s10;s14;s15;s14s15;s12s13;s1d8;d2;s3s19s22;s17s18;s9s16s20;s8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s26;s26;s24;/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;4.5076,3.7317,0;3.6389,3.2363,0;5.003,2.863,0;-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;4.9419,3.9793,0;4.2599,4.166,0;3.3912,3.6706,0;3.2046,2.9886,0;5.2507,2.4286,0;5.4373,3.1107,0;-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;4.382,1.9333,0;-1.6799,-6.3694,0;-.433,3.2678,0;.433,3.2678,0;-1.0372,-6.3244,0;

Duplicates CHEMBL5197985_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197985_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197985_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197985_p7.sdf

Formula	C₂₀H₂₇N₆O
MW	367.47
InChIKey	NTZZVPFINNIFIF-XSACLEQINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	58
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	1.34
logP	3.0647
PSA	93.65
MR	112.889
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.23475
PM7_Total_Energy_ev	-4225.78352
PM7_Electronic_Energy_ev	-36046.69464
PM7_Dipole_Debye	34.24457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.424
PM7_LUMO_Energy_ev	-4.046
PM7_COSMO_Area_square_ang	381.96
PM7_COSMO_Volue_cubic_ang	444.4
PM7_Electron_Affinity_ev	4.046
PM7_Ionization_Energy_ev	10.424
PM7_Energy_Gap_ev	6.378
PM7_Global_Hardness_ev	3.189
PM7_Global_Softness_ev	0.31357792411414237
PM7_Chemical_Potential_ev	-7.235
PM7_Electronigativity_ev	7.235
PM7_Back_Donation_Energy_ev	-0.79725
PM7_Electrophilicity_ev	8.207153496393854
OPENEYE_Name	8-amino-2-cyclobutyl-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)C3CCC3)c4cnn(c4)C5CC[NH2+]CC5
Canonical_SMILES	O=C1N(CCc2c1c(N)ncc2c1cnn(c1)C1CC[NH2+]CC1)C1CCC1
InChI	1/C20H26N6O/c21-19-18-16(6-9-25(20(18)27)14-2-1-3-14)17(11-23-19)13-10-24-26(12-13)15-4-7-22-8-5-15/h10-12,14-15,22H,1-9H2,(H2,21,23)/p+1/fC20H27N6O/h22H,21H2/q+1
InChI_3D	1S/C20H26N6O/c21-19-18-16(6-9-25(20(18)27)14-2-1-3-14)17(11-23-19)13-10-24-26(12-13)15-4-7-22-8-5-15/h10-12,14-15,22H,1-9H2,(H2,21,23)/p+1
AuxInfo	1/1/N:11,12,13,14,15,10,17,18,16,2,1,3,5,20,19,7,4,6,8,9,26,24,21,22,25,23,27/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;s11;s11;;;s10;s14;s15;s14s15;s12s13;s1d8;d2;s3s19s22;s17s18;s9s16s20;s8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s26;s26;s24;/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;4.5076,3.7317,0;3.6389,3.2363,0;5.003,2.863,0;-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;4.9419,3.9793,0;4.2599,4.166,0;3.3912,3.6706,0;3.2046,2.9886,0;5.2507,2.4286,0;5.4373,3.1107,0;-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;4.382,1.9333,0;-1.6799,-6.3694,0;-.433,3.2678,0;.433,3.2678,0;-1.0372,-6.3244,0;
Duplicates	CHEMBL5197985_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197985_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197985_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197985_p7.sdf