CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194265_p0 (2536865)

Formula C₁₉H₂₆N₆O

MW 354.45

InChIKey BNRSWMLKHCENGN-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

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 1.23

logP 2.7064

PSA 89.07

MR 109.234

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.15061

PM7_Total_Energy_ev -4097.26428

PM7_Electronic_Energy_ev -34249.35175

PM7_Dipole_Debye 3.81348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 373.19

PM7_COSMO_Volue_cubic_ang 428.11

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.495

PM7_Electronigativity_ev 4.495

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.441399830836153

OPENEYE_Name 8-amino-2-isopropyl-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)C(C)C)c3cnn(c3)C4CCNCC4

Canonical_SMILES CC(N1CCc2c(C1=O)c(N)ncc2c1cnn(c1)C1CCNCC1)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)/f/h20H2

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)

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:52nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.3504,-6.4642,0;-.433,3.2678,0;.433,3.2678,0;

Duplicates CHEMBL5194265_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194265_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194265_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194265_p0.sdf

Formula	C₁₉H₂₆N₆O
MW	354.45
InChIKey	BNRSWMLKHCENGN-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
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	1.23
logP	2.7064
PSA	89.07
MR	109.234
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.15061
PM7_Total_Energy_ev	-4097.26428
PM7_Electronic_Energy_ev	-34249.35175
PM7_Dipole_Debye	3.81348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	373.19
PM7_COSMO_Volue_cubic_ang	428.11
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.495
PM7_Electronigativity_ev	4.495
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.441399830836153
OPENEYE_Name	8-amino-2-isopropyl-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)C(C)C)c3cnn(c3)C4CCNCC4
Canonical_SMILES	CC(N1CCc2c(C1=O)c(N)ncc2c1cnn(c1)C1CCNCC1)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)/f/h20H2
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)
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:52nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.3504,-6.4642,0;-.433,3.2678,0;.433,3.2678,0;
Duplicates	CHEMBL5194265_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194265_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194265_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194265_p0.sdf