CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08895 (8519)

Formula C₁₆H₂₀N₆O

MW 312.37

InChIKey UJLAWZDWDVHWOW-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.48268

PSA 88.91

MR 91.1977

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.65157

PM7_Total_Energy_ev -3646.54193

PM7_Electronic_Energy_ev -28634.12781

PM7_Dipole_Debye 9.92329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 326.95

PM7_COSMO_Volue_cubic_ang 378.17

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -4.541

PM7_Electronigativity_ev 4.541

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 2.5104310932554177

OPENEYE_Name 3-[(3~{R},4~{R})-4-methyl-3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidyl]-3-oxo-propanenitrile

SMILES C(#N)CC(=O)N1CCC(C(C1)N(c2c3cc[nH]c3ncn2)C)C

Canonical_SMILES N#CCC(=O)N1CC[C@H]([C@H](C1)N(c1ncnc2c1cc[nH]2)C)C

InChI 1/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1

AuxInfo 1/1/N:14,15,16,2,9,1,3,10,11,4,12,5,13,8,6,7,17,20,18,19,22,21,23/F:m/rA:43cCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d5;s5;;;s9;;s9;s11s12;s12;;s1s8;t1;d4s6;s4d7;s3s6;s8s10s11;s7s13s15;d8;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:-.4231,4.21,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.393,4.5554,0;-4.6715,3.1859,0;-4.0261,3.9565,0;-2.696,2.8426,0;-4.3258,2.2475,0;-3.3413,2.0719,0;-6.0487,1.9402,0;-.9598,1.6969,0;-1.4081,4.3827,0;.5619,4.0373,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.0351,3.7888,0;-1.8258,1.1969,0;-2.736,5.4948,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-5.1038,2.9346,0;-4.9936,3.5683,0;-4.4599,4.2052,0;-3.8574,4.4272,0;-2.2622,3.0913,0;-2.3749,2.4592,0;-4.3258,1.7475,0;-3.5128,1.6022,0;-5.9609,1.448,0;-6.1364,2.4325,0;-6.5409,1.8525,0;-.7098,1.2639,0;-.5268,1.9469,0;-1.2098,2.1299,0;-1.4944,3.8902,0;-1.3217,4.8752,0;.1545,-2.1049,0;

Duplicates DB08895

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08895.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08895.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08895.sdf

Formula	C₁₆H₂₀N₆O
MW	312.37
InChIKey	UJLAWZDWDVHWOW-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.48268
PSA	88.91
MR	91.1977
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.65157
PM7_Total_Energy_ev	-3646.54193
PM7_Electronic_Energy_ev	-28634.12781
PM7_Dipole_Debye	9.92329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	326.95
PM7_COSMO_Volue_cubic_ang	378.17
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-4.541
PM7_Electronigativity_ev	4.541
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	2.5104310932554177
OPENEYE_Name	3-[(3~{R},4~{R})-4-methyl-3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidyl]-3-oxo-propanenitrile
SMILES	C(#N)CC(=O)N1CCC(C(C1)N(c2c3cc[nH]c3ncn2)C)C
Canonical_SMILES	N#CCC(=O)N1CC[C@H]([C@H](C1)N(c1ncnc2c1cc[nH]2)C)C
InChI	1/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
AuxInfo	1/1/N:14,15,16,2,9,1,3,10,11,4,12,5,13,8,6,7,17,20,18,19,22,21,23/F:m/rA:43cCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d5;s5;;;s9;;s9;s11s12;s12;;s1s8;t1;d4s6;s4d7;s3s6;s8s10s11;s7s13s15;d8;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:-.4231,4.21,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.393,4.5554,0;-4.6715,3.1859,0;-4.0261,3.9565,0;-2.696,2.8426,0;-4.3258,2.2475,0;-3.3413,2.0719,0;-6.0487,1.9402,0;-.9598,1.6969,0;-1.4081,4.3827,0;.5619,4.0373,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.0351,3.7888,0;-1.8258,1.1969,0;-2.736,5.4948,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-5.1038,2.9346,0;-4.9936,3.5683,0;-4.4599,4.2052,0;-3.8574,4.4272,0;-2.2622,3.0913,0;-2.3749,2.4592,0;-4.3258,1.7475,0;-3.5128,1.6022,0;-5.9609,1.448,0;-6.1364,2.4325,0;-6.5409,1.8525,0;-.7098,1.2639,0;-.5268,1.9469,0;-1.2098,2.1299,0;-1.4944,3.8902,0;-1.3217,4.8752,0;.1545,-2.1049,0;
Duplicates	DB08895
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08895.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08895.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08895.sdf