CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11878 (9599)

Formula C₂₉H₃₇N₅O₃

MW 503.64

InChIKey SLVAPEZTBDBAPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.01

logP 5.1242

PSA 102.5

MR 143.385

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.97598

PM7_Total_Energy_ev -5877.88231

PM7_Electronic_Energy_ev -62973.87929

PM7_Dipole_Debye 5.54565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 471.49

PM7_COSMO_Volue_cubic_ang 648.38

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 8.924

PM7_Global_Hardness_ev 4.462

PM7_Global_Softness_ev 0.22411474675033619

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -1.1155

PM7_Electrophilicity_ev 2.8261411922904527

OPENEYE_Name (2~{R})-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3~{H}-pyran-6-one

SMILES c1c(cc(nc1CC)CC)CCC2(CC(=C(C(=O)O2)Cc3nc4nc(cc(n4n3)C)C)O)C5CCCC5

Canonical_SMILES CCc1cc(CC[C@@]2(CC(=C(C(=O)O2)Cc2nn3c(n2)nc(cc3C)C)O)C2CCCC2)cc(n1)CC

InChI 1/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3

InChI_3D 1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1

AuxInfo 1/0/N:23,24,22,21,26,27,15,16,17,18,25,29,8,1,2,28,14,12,11,3,19,4,5,9,10,6,13,7,20,33,30,31,32,34,37,35,36/E:(1,2)(5,6)(7,8)(9,10)(14,15)(22,23)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;;;;;d9;d8;s8;s9;s10;;s15;s15;s16;s17s18;s14s19;s11;s12;;;s3;s4s23;s5s24;s6s9;s20s25;d4s5;s6d7;d6;s7d12;s7s11s32;d13;s13s20;s10;s1;s2;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s37;/rC:11.0954,-2.5817,0;9.9757,-3.9071,0;10.1555,-2.9233,0;11.8632,-3.2305,0;10.7435,-4.5558,0;3.2858,-.5036,0;1.736,-1.0071,0;;5.2858,-.5035,0;5.7871,-1.3688,0;.868,.5079,0;0,-1.0058,0;5.7896,.3663,0;6.7871,-1.3731,0;8.3648,2.2089,0;9.3561,2.0659,0;7.9204,1.3115,0;9.525,1.0758,0;8.6375,.6145,0;7.291,-.5032,0;.868,1.5079,0;-.8653,-1.507,0;13.7429,-2.5472,0;10.3838,-6.5232,0;9.3916,-2.278,0;12.8031,-2.8888,0;10.5637,-5.5395,0;4.2858,-.5035,0;8.6277,-1.6326,0;11.6912,-4.2208,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;5.2883,1.2316,0;6.7947,.3709,0;5.2859,-2.2341,0;11.1831,-2.0895,0;9.505,-4.0758,0;-.4337,.2487,0;7.2566,-1.5452,0;6.6987,-1.8652,0;8.4879,2.6935,0;7.8958,2.3824,0;9.8551,2.0983,0;9.3758,2.5655,0;7.4978,1.5786,0;7.611,.9188,0;9.7086,.6107,0;10.0066,1.2103,0;8.914,.1979,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;13.5721,-2.0773,0;14.2128,-2.3764,0;13.9137,-3.0171,0;10.8757,-6.6131,0;9.892,-6.4332,0;10.2939,-7.015,0;9.0689,-2.6599,0;9.7143,-1.896,0;12.6323,-2.4189,0;12.9739,-3.3587,0;11.0555,-5.6294,0;10.0718,-5.4496,0;4.2858,-.0035,0;4.2858,-1.0035,0;8.9504,-1.2507,0;8.3051,-2.0146,0;5.5353,-2.6675,0;

Duplicates DB11878

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11878.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11878.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11878.sdf

Formula	C₂₉H₃₇N₅O₃
MW	503.64
InChIKey	SLVAPEZTBDBAPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.01
logP	5.1242
PSA	102.5
MR	143.385
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.97598
PM7_Total_Energy_ev	-5877.88231
PM7_Electronic_Energy_ev	-62973.87929
PM7_Dipole_Debye	5.54565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	471.49
PM7_COSMO_Volue_cubic_ang	648.38
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	8.924
PM7_Global_Hardness_ev	4.462
PM7_Global_Softness_ev	0.22411474675033619
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-1.1155
PM7_Electrophilicity_ev	2.8261411922904527
OPENEYE_Name	(2~{R})-2-cyclopentyl-2-[2-(2,6-diethyl-4-pyridyl)ethyl]-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-3~{H}-pyran-6-one
SMILES	c1c(cc(nc1CC)CC)CCC2(CC(=C(C(=O)O2)Cc3nc4nc(cc(n4n3)C)C)O)C5CCCC5
Canonical_SMILES	CCc1cc(CC[C@@]2(CC(=C(C(=O)O2)Cc2nn3c(n2)nc(cc3C)C)O)C2CCCC2)cc(n1)CC
InChI	1/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3
InChI_3D	1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1
AuxInfo	1/0/N:23,24,22,21,26,27,15,16,17,18,25,29,8,1,2,28,14,12,11,3,19,4,5,9,10,6,13,7,20,33,30,31,32,34,37,35,36/E:(1,2)(5,6)(7,8)(9,10)(14,15)(22,23)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;;;;;d9;d8;s8;s9;s10;;s15;s15;s16;s17s18;s14s19;s11;s12;;;s3;s4s23;s5s24;s6s9;s20s25;d4s5;s6d7;d6;s7d12;s7s11s32;d13;s13s20;s10;s1;s2;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s37;/rC:11.0954,-2.5817,0;9.9757,-3.9071,0;10.1555,-2.9233,0;11.8632,-3.2305,0;10.7435,-4.5558,0;3.2858,-.5036,0;1.736,-1.0071,0;;5.2858,-.5035,0;5.7871,-1.3688,0;.868,.5079,0;0,-1.0058,0;5.7896,.3663,0;6.7871,-1.3731,0;8.3648,2.2089,0;9.3561,2.0659,0;7.9204,1.3115,0;9.525,1.0758,0;8.6375,.6145,0;7.291,-.5032,0;.868,1.5079,0;-.8653,-1.507,0;13.7429,-2.5472,0;10.3838,-6.5232,0;9.3916,-2.278,0;12.8031,-2.8888,0;10.5637,-5.5395,0;4.2858,-.5035,0;8.6277,-1.6326,0;11.6912,-4.2208,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;5.2883,1.2316,0;6.7947,.3709,0;5.2859,-2.2341,0;11.1831,-2.0895,0;9.505,-4.0758,0;-.4337,.2487,0;7.2566,-1.5452,0;6.6987,-1.8652,0;8.4879,2.6935,0;7.8958,2.3824,0;9.8551,2.0983,0;9.3758,2.5655,0;7.4978,1.5786,0;7.611,.9188,0;9.7086,.6107,0;10.0066,1.2103,0;8.914,.1979,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;13.5721,-2.0773,0;14.2128,-2.3764,0;13.9137,-3.0171,0;10.8757,-6.6131,0;9.892,-6.4332,0;10.2939,-7.015,0;9.0689,-2.6599,0;9.7143,-1.896,0;12.6323,-2.4189,0;12.9739,-3.3587,0;11.0555,-5.6294,0;10.0718,-5.4496,0;4.2858,-.0035,0;4.2858,-1.0035,0;8.9504,-1.2507,0;8.3051,-2.0146,0;5.5353,-2.6675,0;
Duplicates	DB11878
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11878.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11878.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11878.sdf