CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08026_p0 (7549)

Formula C₁₉H₂₃N₇O

MW 365.44

InChIKey AJLILYAPRHIFAS-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 1.8154

PSA 87.45

MR 106.871

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.43289

PM7_Total_Energy_ev -4241.58164

PM7_Electronic_Energy_ev -35000.65844

PM7_Dipole_Debye 3.19249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 384.85

PM7_COSMO_Volue_cubic_ang 442.78

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 2.9323000181006393

OPENEYE_Name 2-[4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-1-piperidyl]-~{N}-methyl-acetamide

SMILES c1cnc(nc1c2cnc3n2cccc3)NC4CCN(CC4)CC(=O)NC

Canonical_SMILES CNC(=O)CN1CCC(CC1)Nc1nccc(n1)c1cnc2n1cccc2

InChI 1/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)/f/h20,23H

InChI_3D 1S/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)

AuxInfo 1/1/N:18,9,10,8,1,13,14,2,11,15,16,3,19,17,4,5,6,12,7,26,21,20,25,22,24,23,27/E:(6,7)(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3s4;;;s6;d8;s9;d10;;;;s13;s14;s13s14;;s12;s3d6;s2d7;d4s7;s5s6s11;s15s16s19;s7s17;s12s18;d12;s1;s2;s3;s8;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s25;s26;/rC:3.9816,2.473,0;4.2922,3.4289,0;3.2858,.5022,0;3.0029,2.2678,0;2.6938,1.3168,0;1.736,-.0013,0;2.6423,3.9651,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;.9978,10.0877,0;3.1236,7.1596,0;1.5161,6.5066,0;2.7453,8.0909,0;1.1378,7.4379,0;2.5071,6.3722,0;1.2356,11.8033,0;1.3741,9.1612,0;2.6938,-.3126,0;3.6241,4.1796,0;2.3317,3.0092,0;1.736,1.0058,0;1.7505,8.2348,0;1.9711,4.7063,0;1.6119,10.8769,0;.0072,10.225,0;4.3156,2.101,0;4.7816,3.5314,0;3.7858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;3.4581,6.788,0;3.5474,7.4249,0;1.0274,6.4012,0;1.5355,6.007,0;3.2343,8.1948,0;2.7288,8.5906,0;.8011,7.8075,0;.7148,7.1713,0;2.9488,6.1378,0;1.6988,11.9915,0;.7723,11.6152,0;1.0474,12.2666,0;.9109,8.9731,0;1.8374,9.3494,0;1.4823,4.6009,0;2.1072,10.8082,0;

Duplicates DB08026_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08026_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08026_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08026_p0.sdf

Formula	C₁₉H₂₃N₇O
MW	365.44
InChIKey	AJLILYAPRHIFAS-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	1.8154
PSA	87.45
MR	106.871
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.43289
PM7_Total_Energy_ev	-4241.58164
PM7_Electronic_Energy_ev	-35000.65844
PM7_Dipole_Debye	3.19249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	384.85
PM7_COSMO_Volue_cubic_ang	442.78
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	2.9323000181006393
OPENEYE_Name	2-[4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-1-piperidyl]-~{N}-methyl-acetamide
SMILES	c1cnc(nc1c2cnc3n2cccc3)NC4CCN(CC4)CC(=O)NC
Canonical_SMILES	CNC(=O)CN1CCC(CC1)Nc1nccc(n1)c1cnc2n1cccc2
InChI	1/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)/f/h20,23H
InChI_3D	1S/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)
AuxInfo	1/1/N:18,9,10,8,1,13,14,2,11,15,16,3,19,17,4,5,6,12,7,26,21,20,25,22,24,23,27/E:(6,7)(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3s4;;;s6;d8;s9;d10;;;;s13;s14;s13s14;;s12;s3d6;s2d7;d4s7;s5s6s11;s15s16s19;s7s17;s12s18;d12;s1;s2;s3;s8;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s25;s26;/rC:3.9816,2.473,0;4.2922,3.4289,0;3.2858,.5022,0;3.0029,2.2678,0;2.6938,1.3168,0;1.736,-.0013,0;2.6423,3.9651,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;.9978,10.0877,0;3.1236,7.1596,0;1.5161,6.5066,0;2.7453,8.0909,0;1.1378,7.4379,0;2.5071,6.3722,0;1.2356,11.8033,0;1.3741,9.1612,0;2.6938,-.3126,0;3.6241,4.1796,0;2.3317,3.0092,0;1.736,1.0058,0;1.7505,8.2348,0;1.9711,4.7063,0;1.6119,10.8769,0;.0072,10.225,0;4.3156,2.101,0;4.7816,3.5314,0;3.7858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;3.4581,6.788,0;3.5474,7.4249,0;1.0274,6.4012,0;1.5355,6.007,0;3.2343,8.1948,0;2.7288,8.5906,0;.8011,7.8075,0;.7148,7.1713,0;2.9488,6.1378,0;1.6988,11.9915,0;.7723,11.6152,0;1.0474,12.2666,0;.9109,8.9731,0;1.8374,9.3494,0;1.4823,4.6009,0;2.1072,10.8082,0;
Duplicates	DB08026_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08026_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08026_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08026_p0.sdf