CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14924 (12119)

Formula C₁₅H₁₉N₅O

MW 285.35

InChIKey CBRJPFGIXUFMTM-YSFRZULJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.9462

PSA 73.91

MR 86.0734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.18262

PM7_Total_Energy_ev -3324.51789

PM7_Electronic_Energy_ev -24414.55498

PM7_Dipole_Debye 4.7291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 313.52

PM7_COSMO_Volue_cubic_ang 347.33

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -4.3905

PM7_Electronigativity_ev 4.3905

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 2.308838214157384

OPENEYE_Name 1-[(2~{S},5~{R})-2-methyl-5-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1-piperidyl]prop-2-en-1-one

SMILES c1c[nH]c2c1c(ncn2)NC3CCC(N(C3)C(=O)C=C)C

Canonical_SMILES C=CC(=O)N1C[C@@H](CC[C@@H]1C)Nc1ncnc2c1cc[nH]2

InChI 1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/f/h16,19H

InChI_3D 1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1

AuxInfo 1/1/N:7,15,8,11,10,1,2,12,3,14,13,4,9,5,6,18,16,17,20,19,21/F:m/rA:40cCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;d7;s8;;s10;;s10s12;s11;s14;d3s5;s3d6;s2s5;s9s12s14;s6s13;d9;s1;s2;s3;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s18;s20;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-7.2525,4.0241,0;-6.6083,3.2593,0;-5.6238,3.4349,0;-3.6843,1.1325,0;-4.6683,.9541,0;-3.989,2.8407,0;-3.3413,2.0719,0;-5.3159,1.7229,0;-6.4355,.3779,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.9795,2.6701,0;-1.8258,1.1969,0;-5.2836,4.3752,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-7.0824,4.4943,0;-7.7448,3.9363,0;-6.7784,2.7891,0;-3.1918,1.0462,0;-3.6828,.6325,0;-4.4954,.4849,0;-5.1006,.7028,0;-4.159,3.3109,0;-3.5559,3.0907,0;-3.0203,2.4552,0;-5.7504,1.9703,0;-6.0513,.058,0;-6.8198,.6978,0;-6.7554,-.0064,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates DB14924

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14924.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14924.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14924.sdf

Formula	C₁₅H₁₉N₅O
MW	285.35
InChIKey	CBRJPFGIXUFMTM-YSFRZULJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.9462
PSA	73.91
MR	86.0734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.18262
PM7_Total_Energy_ev	-3324.51789
PM7_Electronic_Energy_ev	-24414.55498
PM7_Dipole_Debye	4.7291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	313.52
PM7_COSMO_Volue_cubic_ang	347.33
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-4.3905
PM7_Electronigativity_ev	4.3905
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	2.308838214157384
OPENEYE_Name	1-[(2~{S},5~{R})-2-methyl-5-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1-piperidyl]prop-2-en-1-one
SMILES	c1c[nH]c2c1c(ncn2)NC3CCC(N(C3)C(=O)C=C)C
Canonical_SMILES	C=CC(=O)N1C[C@@H](CC[C@@H]1C)Nc1ncnc2c1cc[nH]2
InChI	1/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/f/h16,19H
InChI_3D	1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1
AuxInfo	1/1/N:7,15,8,11,10,1,2,12,3,14,13,4,9,5,6,18,16,17,20,19,21/F:m/rA:40cCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;d7;s8;;s10;;s10s12;s11;s14;d3s5;s3d6;s2s5;s9s12s14;s6s13;d9;s1;s2;s3;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s18;s20;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-7.2525,4.0241,0;-6.6083,3.2593,0;-5.6238,3.4349,0;-3.6843,1.1325,0;-4.6683,.9541,0;-3.989,2.8407,0;-3.3413,2.0719,0;-5.3159,1.7229,0;-6.4355,.3779,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.9795,2.6701,0;-1.8258,1.1969,0;-5.2836,4.3752,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-7.0824,4.4943,0;-7.7448,3.9363,0;-6.7784,2.7891,0;-3.1918,1.0462,0;-3.6828,.6325,0;-4.4954,.4849,0;-5.1006,.7028,0;-4.159,3.3109,0;-3.5559,3.0907,0;-3.0203,2.4552,0;-5.7504,1.9703,0;-6.0513,.058,0;-6.8198,.6978,0;-6.7554,-.0064,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	DB14924
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14924.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14924.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14924.sdf