CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194265_p7 (2536866)

Formula C₁₉H₂₇N₆O

MW 355.46

InChIKey BNRSWMLKHCENGN-DXKTWBRMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

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 1.23

logP 2.9206

PSA 93.65

MR 110.196

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.97353

PM7_Total_Energy_ev -4103.9595

PM7_Electronic_Energy_ev -34594.92879

PM7_Dipole_Debye 33.32462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.448

PM7_LUMO_Energy_ev -4.049

PM7_COSMO_Area_square_ang 374.85

PM7_COSMO_Volue_cubic_ang 429.07

PM7_Electron_Affinity_ev 4.049

PM7_Ionization_Energy_ev 10.448

PM7_Energy_Gap_ev 6.399

PM7_Global_Hardness_ev 3.1995

PM7_Global_Softness_ev 0.3125488357555868

PM7_Chemical_Potential_ev -7.2485

PM7_Electronigativity_ev 7.2485

PM7_Back_Donation_Energy_ev -0.799875

PM7_Electrophilicity_ev 8.210775472730115

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

Canonical_SMILES CC(N1CCc2c(C1=O)c(N)ncc2c1cnn(c1)C1CC[NH2+]CC1)C

InChI 1/C19H26N6O/c1-12(2)24-8-5-15-16(10-22-18(20)17(15)19(24)26)13-9-23-25(11-13)14-3-6-21-7-4-14/h9-12,14,21H,3-8H2,1-2H3,(H2,20,22)/p+1/fC19H27N6O/h21H,20H2/q+1

InChI_3D 1S/C19H26N6O/c1-12(2)24-8-5-15-16(10-22-18(20)17(15)19(24)26)13-9-23-25(11-13)14-3-6-21-7-4-14/h9-12,14,21H,3-8H2,1-2H3,(H2,20,22)/p+1

AuxInfo 1/1/N:17,18,11,12,10,14,15,13,2,1,3,19,5,16,7,4,6,8,9,25,23,20,21,24,22,26/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;;s10;s11;s12;s11s12;;;s17s18;s1d8;d2;s3s16s21;s14s15;s9s13s19;s8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s23;s25;s25;s23;/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;3.6389,3.2363,0;4.6297,1.4989,0;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;-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;4.0733,3.484,0;3.2046,2.9886,0;3.3912,3.6706,0;4.1953,1.2512,0;5.064,1.7466,0;4.8774,1.0646,0;4.5686,2.6153,0;-1.6799,-6.3694,0;-.433,3.2678,0;.433,3.2678,0;-1.0372,-6.3244,0;

Duplicates CHEMBL5194265_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194265_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194265_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194265_p7.sdf

Formula	C₁₉H₂₇N₆O
MW	355.46
InChIKey	BNRSWMLKHCENGN-DXKTWBRMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
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	1.23
logP	2.9206
PSA	93.65
MR	110.196
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.97353
PM7_Total_Energy_ev	-4103.9595
PM7_Electronic_Energy_ev	-34594.92879
PM7_Dipole_Debye	33.32462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.448
PM7_LUMO_Energy_ev	-4.049
PM7_COSMO_Area_square_ang	374.85
PM7_COSMO_Volue_cubic_ang	429.07
PM7_Electron_Affinity_ev	4.049
PM7_Ionization_Energy_ev	10.448
PM7_Energy_Gap_ev	6.399
PM7_Global_Hardness_ev	3.1995
PM7_Global_Softness_ev	0.3125488357555868
PM7_Chemical_Potential_ev	-7.2485
PM7_Electronigativity_ev	7.2485
PM7_Back_Donation_Energy_ev	-0.799875
PM7_Electrophilicity_ev	8.210775472730115
OPENEYE_Name	8-amino-2-isopropyl-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(C)C)c3cnn(c3)C4CC[NH2+]CC4
Canonical_SMILES	CC(N1CCc2c(C1=O)c(N)ncc2c1cnn(c1)C1CC[NH2+]CC1)C
InChI	1/C19H26N6O/c1-12(2)24-8-5-15-16(10-22-18(20)17(15)19(24)26)13-9-23-25(11-13)14-3-6-21-7-4-14/h9-12,14,21H,3-8H2,1-2H3,(H2,20,22)/p+1/fC19H27N6O/h21H,20H2/q+1
InChI_3D	1S/C19H26N6O/c1-12(2)24-8-5-15-16(10-22-18(20)17(15)19(24)26)13-9-23-25(11-13)14-3-6-21-7-4-14/h9-12,14,21H,3-8H2,1-2H3,(H2,20,22)/p+1
AuxInfo	1/1/N:17,18,11,12,10,14,15,13,2,1,3,19,5,16,7,4,6,8,9,25,23,20,21,24,22,26/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;;s10;s11;s12;s11s12;;;s17s18;s1d8;d2;s3s16s21;s14s15;s9s13s19;s8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s23;s25;s25;s23;/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;3.6389,3.2363,0;4.6297,1.4989,0;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;-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;4.0733,3.484,0;3.2046,2.9886,0;3.3912,3.6706,0;4.1953,1.2512,0;5.064,1.7466,0;4.8774,1.0646,0;4.5686,2.6153,0;-1.6799,-6.3694,0;-.433,3.2678,0;.433,3.2678,0;-1.0372,-6.3244,0;
Duplicates	CHEMBL5194265_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194265_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194265_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194265_p7.sdf