CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14973 (12152)

Formula C₁₄H₂₁N₅O₂S

MW 323.41

InChIKey IUEWXNHSKRWHDY-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.7262

PSA 99.36

MR 86.5894

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.45894

PM7_Total_Energy_ev -3700.07443

PM7_Electronic_Energy_ev -27514.59574

PM7_Dipole_Debye 5.49054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.332

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 340.28

PM7_COSMO_Volue_cubic_ang 377.47

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.332

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.2575

PM7_Electronigativity_ev 4.2575

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.2243595839980363

OPENEYE_Name ~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide

SMILES c1c[nH]c2c1c(ncn2)N(C3CC(C3)NS(=O)(=O)CCC)C

Canonical_SMILES CCCS(=O)(=O)N[C@@H]1C[C@@H](C1)N(c1ncnc2c1cc[nH]2)C

InChI 1/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/f/h15H

InChI_3D 1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+

AuxInfo 1/1/N:11,12,13,1,2,14,7,8,3,9,10,4,5,6,17,15,16,18,19,20,21,22/E:(7,8)(20,21)/F:m/E:m/CRV:22.6/rA:43nCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s7s8;s7s8;;;s11;s13;d3s5;s3d6;s2s5;s9;s6s10s12;;;s14s18d20d21;s1;s2;s3;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-3.1918,.8309,0;-3.5579,2.1969,0;-4.0579,1.3309,0;-2.6918,1.6969,0;-7.9394,4.304,0;-.9598,1.6969,0;-7.4394,3.4379,0;-6.9394,2.5719,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-5.5734,2.2059,0;-1.8258,1.1969,0;-5.9394,.8398,0;-7.3054,1.2059,0;-6.4394,1.7059,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-3.4418,.3979,0;-2.7588,.5809,0;-3.3079,2.6299,0;-3.9909,2.4469,0;-4.3079,.8979,0;-2.4418,2.1299,0;-8.3724,4.054,0;-7.5064,4.554,0;-8.1894,4.737,0;-.7098,1.2639,0;-1.2098,2.1299,0;-.5268,1.9469,0;-7.8724,3.1879,0;-7.0064,3.6879,0;-6.5064,2.8219,0;-7.3724,2.3219,0;.1545,-2.1049,0;-5.5734,2.7059,0;

Duplicates DB14973

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14973.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14973.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14973.sdf

Formula	C₁₄H₂₁N₅O₂S
MW	323.41
InChIKey	IUEWXNHSKRWHDY-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.7262
PSA	99.36
MR	86.5894
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.45894
PM7_Total_Energy_ev	-3700.07443
PM7_Electronic_Energy_ev	-27514.59574
PM7_Dipole_Debye	5.49054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.332
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	340.28
PM7_COSMO_Volue_cubic_ang	377.47
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.332
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.2575
PM7_Electronigativity_ev	4.2575
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.2243595839980363
OPENEYE_Name	~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide
SMILES	c1c[nH]c2c1c(ncn2)N(C3CC(C3)NS(=O)(=O)CCC)C
Canonical_SMILES	CCCS(=O)(=O)N[C@@H]1C[C@@H](C1)N(c1ncnc2c1cc[nH]2)C
InChI	1/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/f/h15H
InChI_3D	1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+
AuxInfo	1/1/N:11,12,13,1,2,14,7,8,3,9,10,4,5,6,17,15,16,18,19,20,21,22/E:(7,8)(20,21)/F:m/E:m/CRV:22.6/rA:43nCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s7s8;s7s8;;;s11;s13;d3s5;s3d6;s2s5;s9;s6s10s12;;;s14s18d20d21;s1;s2;s3;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-3.1918,.8309,0;-3.5579,2.1969,0;-4.0579,1.3309,0;-2.6918,1.6969,0;-7.9394,4.304,0;-.9598,1.6969,0;-7.4394,3.4379,0;-6.9394,2.5719,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-5.5734,2.2059,0;-1.8258,1.1969,0;-5.9394,.8398,0;-7.3054,1.2059,0;-6.4394,1.7059,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-3.4418,.3979,0;-2.7588,.5809,0;-3.3079,2.6299,0;-3.9909,2.4469,0;-4.3079,.8979,0;-2.4418,2.1299,0;-8.3724,4.054,0;-7.5064,4.554,0;-8.1894,4.737,0;-.7098,1.2639,0;-1.2098,2.1299,0;-.5268,1.9469,0;-7.8724,3.1879,0;-7.0064,3.6879,0;-6.5064,2.8219,0;-7.3724,2.3219,0;.1545,-2.1049,0;-5.5734,2.7059,0;
Duplicates	DB14973
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14973.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14973.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14973.sdf