CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190190_p7 (2532366)

Formula C₁₇H₂₃N₆O

MW 327.41

InChIKey XFVXBJUPYVFQRG-CONSPXGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

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 0.29

logP 2.142

PSA 93.65

MR 100.582

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.68371

PM7_Total_Energy_ev -3803.91435

PM7_Electronic_Energy_ev -30245.77234

PM7_Dipole_Debye 31.68997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.466

PM7_LUMO_Energy_ev -4.062

PM7_COSMO_Area_square_ang 342.42

PM7_COSMO_Volue_cubic_ang 386.48

PM7_Electron_Affinity_ev 4.062

PM7_Ionization_Energy_ev 10.466

PM7_Energy_Gap_ev 6.404

PM7_Global_Hardness_ev 3.202

PM7_Global_Softness_ev 0.3123048094940662

PM7_Chemical_Potential_ev -7.264

PM7_Electronigativity_ev 7.264

PM7_Back_Donation_Energy_ev -0.8005

PM7_Electrophilicity_ev 8.239490318550907

OPENEYE_Name 8-amino-2-methyl-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)C)c3cnn(c3)C4CC[NH2+]CC4

Canonical_SMILES CN1CCc2c(C1=O)c(N)ncc2c1cnn(c1)C1CC[NH2+]CC1

InChI 1/C17H22N6O/c1-22-7-4-13-14(9-20-16(18)15(13)17(22)24)11-8-21-23(10-11)12-2-5-19-6-3-12/h8-10,12,19H,2-7H2,1H3,(H2,18,20)/p+1/fC17H23N6O/h19H,18H2/q+1

InChI_3D 1S/C17H22N6O/c1-22-7-4-13-14(9-20-16(18)15(13)17(22)24)11-8-21-23(10-11)12-2-5-19-6-3-12/h8-10,12,19H,2-7H2,1H3,(H2,18,20)/p+1

AuxInfo 1/1/N:17,11,12,10,14,15,13,2,1,3,5,16,7,4,6,8,9,23,21,18,19,22,20,24/E:(2,3)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;;s10;s11;s12;s11s12;;s1d8;d2;s3s16s19;s14s15;s9s13s17;s8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s21;s23;s23;s21;/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;-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;3.4828,1.9961,0;-.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;-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;3.7305,1.5617,0;3.2351,2.4304,0;3.9171,2.2438,0;-1.6799,-6.3694,0;-.433,3.2678,0;.433,3.2678,0;-1.0372,-6.3244,0;

Duplicates CHEMBL5190190_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190190_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190190_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190190_p7.sdf

Formula	C₁₇H₂₃N₆O
MW	327.41
InChIKey	XFVXBJUPYVFQRG-CONSPXGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
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	0.29
logP	2.142
PSA	93.65
MR	100.582
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.68371
PM7_Total_Energy_ev	-3803.91435
PM7_Electronic_Energy_ev	-30245.77234
PM7_Dipole_Debye	31.68997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.466
PM7_LUMO_Energy_ev	-4.062
PM7_COSMO_Area_square_ang	342.42
PM7_COSMO_Volue_cubic_ang	386.48
PM7_Electron_Affinity_ev	4.062
PM7_Ionization_Energy_ev	10.466
PM7_Energy_Gap_ev	6.404
PM7_Global_Hardness_ev	3.202
PM7_Global_Softness_ev	0.3123048094940662
PM7_Chemical_Potential_ev	-7.264
PM7_Electronigativity_ev	7.264
PM7_Back_Donation_Energy_ev	-0.8005
PM7_Electrophilicity_ev	8.239490318550907
OPENEYE_Name	8-amino-2-methyl-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)C)c3cnn(c3)C4CC[NH2+]CC4
Canonical_SMILES	CN1CCc2c(C1=O)c(N)ncc2c1cnn(c1)C1CC[NH2+]CC1
InChI	1/C17H22N6O/c1-22-7-4-13-14(9-20-16(18)15(13)17(22)24)11-8-21-23(10-11)12-2-5-19-6-3-12/h8-10,12,19H,2-7H2,1H3,(H2,18,20)/p+1/fC17H23N6O/h19H,18H2/q+1
InChI_3D	1S/C17H22N6O/c1-22-7-4-13-14(9-20-16(18)15(13)17(22)24)11-8-21-23(10-11)12-2-5-19-6-3-12/h8-10,12,19H,2-7H2,1H3,(H2,18,20)/p+1
AuxInfo	1/1/N:17,11,12,10,14,15,13,2,1,3,5,16,7,4,6,8,9,23,21,18,19,22,20,24/E:(2,3)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;;s10;s11;s12;s11s12;;s1d8;d2;s3s16s19;s14s15;s9s13s17;s8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s21;s23;s23;s21;/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;-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;3.4828,1.9961,0;-.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;-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;3.7305,1.5617,0;3.2351,2.4304,0;3.9171,2.2438,0;-1.6799,-6.3694,0;-.433,3.2678,0;.433,3.2678,0;-1.0372,-6.3244,0;
Duplicates	CHEMBL5190190_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190190_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190190_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190190_p7.sdf