CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11974 (9699)

Formula C₂₂H₂₇N₅O₄

MW 425.49

InChIKey XDLYKKIQACFMJG-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 2.8265

PSA 125.38

MR 117.935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.61523

PM7_Total_Energy_ev -5178.73025

PM7_Electronic_Energy_ev -44697.85898

PM7_Dipole_Debye 5.1072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 441.7

PM7_COSMO_Volue_cubic_ang 498.4

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 3.0386792640477376

OPENEYE_Name 2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxy-3-pyridyl)-4-methyl-pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(ncc1c2cc3c(nc(nc3n(c2=O)C4CCC(CC4)OCCO)N)C)OC

Canonical_SMILES OCCO[C@@H]1CC[C@H](CC1)n1c(=O)c(cc2c1nc(N)nc2C)c1ccc(nc1)OC

InChI 1/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/f/h23H2

InChI_3D 1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-

AuxInfo 1/1/N:19,20,1,13,14,15,16,2,21,22,10,3,6,4,17,18,5,11,8,7,12,9,27,23,24,25,26,29,28,30,31/E:(4,5)(6,7)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;s2;;s5;s4d10;s11;;;s13;s14;s13s14;s15s16;s6;;;s21;s3d8;s6d9;d7s9;s7s12s17;s9;d12;s21;s8s20;s18s22;s1;s2;s3;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;s27;s29;/rC:1.5152,2.8811,0;2.3789,3.3852,0;2.3854,1.38,0;1.514,1.8811,0;-1.739,1.0035,0;-2.6069,1.5113,0;-1.7377,-.0022,0;3.2503,2.8841,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-1.217,-3.1894,0;.1133,-2.0757,0;-.5717,-3.9602,0;.7586,-2.8464,0;-.8712,-2.2511,0;.4194,-3.7926,0;-2.6069,2.5113,0;4.1093,4.3881,0;.4079,-7.5425,0;.411,-6.5425,0;3.258,1.8789,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;.4049,-8.5425,0;4.114,3.3881,0;.414,-5.5426,0;1.0817,3.1304,0;2.3773,3.8851,0;2.3848,.88,0;-.8749,2.0102,0;-1.6492,-2.9381,0;-1.5392,-3.5718,0;.5464,-1.8257,0;-.0581,-1.606,0;-1.0055,-4.2089,0;-.403,-4.4309,0;1.1923,-3.0952,0;1.0797,-2.4631,0;-1.3634,-2.1633,0;.9119,-3.8789,0;-3.1069,2.5113,0;-2.1069,2.5113,0;-2.6069,3.0113,0;3.6093,4.3857,0;4.6093,4.3904,0;4.107,4.8881,0;-.0921,-7.541,0;.9079,-7.5441,0;.911,-6.5441,0;-.089,-6.541,0;-4.3394,-1.0034,0;-4.7735,-.254,0;-.0289,-8.7912,0;

Duplicates DB11974

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11974.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11974.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11974.sdf

Formula	C₂₂H₂₇N₅O₄
MW	425.49
InChIKey	XDLYKKIQACFMJG-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	2.8265
PSA	125.38
MR	117.935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.61523
PM7_Total_Energy_ev	-5178.73025
PM7_Electronic_Energy_ev	-44697.85898
PM7_Dipole_Debye	5.1072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	441.7
PM7_COSMO_Volue_cubic_ang	498.4
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	3.0386792640477376
OPENEYE_Name	2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxy-3-pyridyl)-4-methyl-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(ncc1c2cc3c(nc(nc3n(c2=O)C4CCC(CC4)OCCO)N)C)OC
Canonical_SMILES	OCCO[C@@H]1CC[C@H](CC1)n1c(=O)c(cc2c1nc(N)nc2C)c1ccc(nc1)OC
InChI	1/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/f/h23H2
InChI_3D	1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-
AuxInfo	1/1/N:19,20,1,13,14,15,16,2,21,22,10,3,6,4,17,18,5,11,8,7,12,9,27,23,24,25,26,29,28,30,31/E:(4,5)(6,7)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;s2;;s5;s4d10;s11;;;s13;s14;s13s14;s15s16;s6;;;s21;s3d8;s6d9;d7s9;s7s12s17;s9;d12;s21;s8s20;s18s22;s1;s2;s3;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;s27;s29;/rC:1.5152,2.8811,0;2.3789,3.3852,0;2.3854,1.38,0;1.514,1.8811,0;-1.739,1.0035,0;-2.6069,1.5113,0;-1.7377,-.0022,0;3.2503,2.8841,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-1.217,-3.1894,0;.1133,-2.0757,0;-.5717,-3.9602,0;.7586,-2.8464,0;-.8712,-2.2511,0;.4194,-3.7926,0;-2.6069,2.5113,0;4.1093,4.3881,0;.4079,-7.5425,0;.411,-6.5425,0;3.258,1.8789,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;.4049,-8.5425,0;4.114,3.3881,0;.414,-5.5426,0;1.0817,3.1304,0;2.3773,3.8851,0;2.3848,.88,0;-.8749,2.0102,0;-1.6492,-2.9381,0;-1.5392,-3.5718,0;.5464,-1.8257,0;-.0581,-1.606,0;-1.0055,-4.2089,0;-.403,-4.4309,0;1.1923,-3.0952,0;1.0797,-2.4631,0;-1.3634,-2.1633,0;.9119,-3.8789,0;-3.1069,2.5113,0;-2.1069,2.5113,0;-2.6069,3.0113,0;3.6093,4.3857,0;4.6093,4.3904,0;4.107,4.8881,0;-.0921,-7.541,0;.9079,-7.5441,0;.911,-6.5441,0;-.089,-6.541,0;-4.3394,-1.0034,0;-4.7735,-.254,0;-.0289,-8.7912,0;
Duplicates	DB11974
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11974.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11974.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11974.sdf