CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12542_p0 (10309)

Formula C₂₁H₂₅N₇O₂S

MW 439.53

InChIKey AWDJJMXJUOHGLC-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.8292

PSA 132.02

MR 119.451

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.58415

PM7_Total_Energy_ev -4985.1796

PM7_Electronic_Energy_ev -46582.90635

PM7_Dipole_Debye 4.02689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 399.86

PM7_COSMO_Volue_cubic_ang 515.09

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.966335344394168

OPENEYE_Name 5-[5-[(2,4-dimethylthiazol-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-1-ethyl-~{N}-tetrahydropyran-4-yl-pyrazolo[3,4-b]pyridin-4-amine

SMILES c1c2c(c(cnc2n(n1)CC)c3nnc(o3)Cc4c(nc(s4)C)C)NC5CCOCC5

Canonical_SMILES CCn1ncc2c1ncc(c2NC1CCOCC1)c1nnc(o1)Cc1sc(nc1C)C

InChI 1/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25)/f/h25H

InChI_3D 1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25)

AuxInfo 1/1/N:19,17,18,21,12,13,14,15,20,2,1,6,11,16,3,4,7,10,5,8,9,22,23,24,28,26,25,27,30,29,31/E:(5,6)(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;d3s4;;d6;s3;s4;;;;;s12;s13;s12s13;s6;s11;;s7s10;s19;s2d8;d1;s6d11;d9;d10s25;s8s21s23;s5s16;s9s10;s14s15;s7s11;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s28;/rC:2.6938,1.3168,0;;1.736,1.0058,0;0,1.0058,0;.868,1.5137,0;-5.6834,.6791,0;-5.187,1.5472,0;1.736,-.0013,0;-.8675,1.5033,0;-2.4524,1.8377,0;-6.7717,1.8816,0;3.369,3.5585,0;1.7393,4.1535,0;3.7138,4.5028,0;2.084,5.0978,0;2.3835,3.3887,0;-5.2741,-.2333,0;-7.6391,2.3792,0;3.3117,-2.2147,0;-3.4468,1.732,0;3.0028,-1.2637,0;.868,-.4979,0;3.2858,.5022,0;-6.6633,.8858,0;-.9761,2.4989,0;-1.956,2.7057,0;2.6938,-.3126,0;.868,2.5137,0;-1.7844,1.0929,0;3.073,5.2772,0;-5.8549,2.2918,0;2.8483,1.7923,0;-.4327,-.2506,0;3.3676,3.0585,0;3.8613,3.4708,0;1.3062,4.4035,0;1.4182,3.7702,0;4.146,4.2515,0;4.037,4.8842,0;2.0825,5.5978,0;1.5915,5.1841,0;2.5536,2.9185,0;-5.7303,-.438,0;-4.8179,-.0287,0;-5.0695,-.6895,0;-7.3904,2.8129,0;-7.8879,1.9454,0;-8.0729,2.6279,0;2.8362,-2.3692,0;3.7873,-2.0603,0;3.4662,-2.6903,0;-3.394,1.2348,0;-3.4996,2.2292,0;2.5272,-1.4182,0;3.4783,-1.1092,0;.435,2.7637,0;

Duplicates DB12542_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12542_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12542_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12542_p0.sdf

Formula	C₂₁H₂₅N₇O₂S
MW	439.53
InChIKey	AWDJJMXJUOHGLC-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.8292
PSA	132.02
MR	119.451
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.58415
PM7_Total_Energy_ev	-4985.1796
PM7_Electronic_Energy_ev	-46582.90635
PM7_Dipole_Debye	4.02689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	399.86
PM7_COSMO_Volue_cubic_ang	515.09
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.966335344394168
OPENEYE_Name	5-[5-[(2,4-dimethylthiazol-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-1-ethyl-~{N}-tetrahydropyran-4-yl-pyrazolo[3,4-b]pyridin-4-amine
SMILES	c1c2c(c(cnc2n(n1)CC)c3nnc(o3)Cc4c(nc(s4)C)C)NC5CCOCC5
Canonical_SMILES	CCn1ncc2c1ncc(c2NC1CCOCC1)c1nnc(o1)Cc1sc(nc1C)C
InChI	1/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25)/f/h25H
InChI_3D	1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25)
AuxInfo	1/1/N:19,17,18,21,12,13,14,15,20,2,1,6,11,16,3,4,7,10,5,8,9,22,23,24,28,26,25,27,30,29,31/E:(5,6)(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;d3s4;;d6;s3;s4;;;;;s12;s13;s12s13;s6;s11;;s7s10;s19;s2d8;d1;s6d11;d9;d10s25;s8s21s23;s5s16;s9s10;s14s15;s7s11;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s28;/rC:2.6938,1.3168,0;;1.736,1.0058,0;0,1.0058,0;.868,1.5137,0;-5.6834,.6791,0;-5.187,1.5472,0;1.736,-.0013,0;-.8675,1.5033,0;-2.4524,1.8377,0;-6.7717,1.8816,0;3.369,3.5585,0;1.7393,4.1535,0;3.7138,4.5028,0;2.084,5.0978,0;2.3835,3.3887,0;-5.2741,-.2333,0;-7.6391,2.3792,0;3.3117,-2.2147,0;-3.4468,1.732,0;3.0028,-1.2637,0;.868,-.4979,0;3.2858,.5022,0;-6.6633,.8858,0;-.9761,2.4989,0;-1.956,2.7057,0;2.6938,-.3126,0;.868,2.5137,0;-1.7844,1.0929,0;3.073,5.2772,0;-5.8549,2.2918,0;2.8483,1.7923,0;-.4327,-.2506,0;3.3676,3.0585,0;3.8613,3.4708,0;1.3062,4.4035,0;1.4182,3.7702,0;4.146,4.2515,0;4.037,4.8842,0;2.0825,5.5978,0;1.5915,5.1841,0;2.5536,2.9185,0;-5.7303,-.438,0;-4.8179,-.0287,0;-5.0695,-.6895,0;-7.3904,2.8129,0;-7.8879,1.9454,0;-8.0729,2.6279,0;2.8362,-2.3692,0;3.7873,-2.0603,0;3.4662,-2.6903,0;-3.394,1.2348,0;-3.4996,2.2292,0;2.5272,-1.4182,0;3.4783,-1.1092,0;.435,2.7637,0;
Duplicates	DB12542_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12542_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12542_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12542_p0.sdf