CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11441 (9194)

Formula C₁₅H₂₃N₅O₂S

MW 337.44

InChIKey HJWLJNBZVZDLAQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

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 1.37

logP 2.9738

PSA 99.36

MR 91.3964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.69332

PM7_Total_Energy_ev -3850.77365

PM7_Electronic_Energy_ev -30165.50413

PM7_Dipole_Debye 6.56792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 336.28

PM7_COSMO_Volue_cubic_ang 392.29

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.269

PM7_Electronigativity_ev 4.269

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 2.227916992665037

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

SMILES c1c[nH]c2c1c(ncn2)N(C3CCC(CC3)CS(=O)(=O)NC)C

Canonical_SMILES CNS(=O)(=O)C[C@@H]1CC[C@@H](CC1)N(c1ncnc2c1cc[nH]2)C

InChI 1/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)/f/h17H

InChI_3D 1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)/t11-,12+

AuxInfo 1/1/N:13,14,7,8,9,10,1,2,15,3,11,12,4,5,6,19,18,16,17,20,21,22,23/E:(3,4)(5,6)(21,22)/F:m/E:m/CRV:23.6/rA:46nCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s7;s8;s7s8;s9s10;;;s11;d3s5;s3d6;s2s5;s13;s6s12s14;;;s15s19d21d22;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.6114,3.7897,0;1.0202,3.1995,0;-.9533,2.8444,0;.6782,2.2542,0;.3736,3.9624,0;-.3103,2.0719,0;4.2537,4.4828,0;-2.6918,1.6969,0;1.8866,4.8419,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;3.2537,4.4798,0;-1.8258,1.1969,0;3.6157,5.8469,0;2.2486,6.2089,0;2.7511,5.3444,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.6114,4.2897,0;-1.1039,3.876,0;1.4539,2.9507,0;1.3401,3.5838,0;-1.3863,3.0944,0;-1.2755,2.462,0;.6812,1.7542,0;1.171,2.1693,0;.2021,4.4321,0;-.1374,1.6027,0;4.2552,3.9828,0;4.2522,4.9828,0;4.7537,4.4842,0;-2.9418,1.2639,0;-2.4418,2.1299,0;-3.1248,1.9469,0;2.1379,4.4096,0;1.6353,5.2741,0;.1545,-2.1049,0;3.005,4.0461,0;

Duplicates DB11441

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11441.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11441.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11441.sdf

Formula	C₁₅H₂₃N₅O₂S
MW	337.44
InChIKey	HJWLJNBZVZDLAQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
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	1.37
logP	2.9738
PSA	99.36
MR	91.3964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.69332
PM7_Total_Energy_ev	-3850.77365
PM7_Electronic_Energy_ev	-30165.50413
PM7_Dipole_Debye	6.56792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	336.28
PM7_COSMO_Volue_cubic_ang	392.29
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.269
PM7_Electronigativity_ev	4.269
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	2.227916992665037
OPENEYE_Name	~{N}-methyl-1-[4-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
SMILES	c1c[nH]c2c1c(ncn2)N(C3CCC(CC3)CS(=O)(=O)NC)C
Canonical_SMILES	CNS(=O)(=O)C[C@@H]1CC[C@@H](CC1)N(c1ncnc2c1cc[nH]2)C
InChI	1/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)/f/h17H
InChI_3D	1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)/t11-,12+
AuxInfo	1/1/N:13,14,7,8,9,10,1,2,15,3,11,12,4,5,6,19,18,16,17,20,21,22,23/E:(3,4)(5,6)(21,22)/F:m/E:m/CRV:23.6/rA:46nCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s7;s8;s7s8;s9s10;;;s11;d3s5;s3d6;s2s5;s13;s6s12s14;;;s15s19d21d22;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.6114,3.7897,0;1.0202,3.1995,0;-.9533,2.8444,0;.6782,2.2542,0;.3736,3.9624,0;-.3103,2.0719,0;4.2537,4.4828,0;-2.6918,1.6969,0;1.8866,4.8419,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;3.2537,4.4798,0;-1.8258,1.1969,0;3.6157,5.8469,0;2.2486,6.2089,0;2.7511,5.3444,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.6114,4.2897,0;-1.1039,3.876,0;1.4539,2.9507,0;1.3401,3.5838,0;-1.3863,3.0944,0;-1.2755,2.462,0;.6812,1.7542,0;1.171,2.1693,0;.2021,4.4321,0;-.1374,1.6027,0;4.2552,3.9828,0;4.2522,4.9828,0;4.7537,4.4842,0;-2.9418,1.2639,0;-2.4418,2.1299,0;-3.1248,1.9469,0;2.1379,4.4096,0;1.6353,5.2741,0;.1545,-2.1049,0;3.005,4.0461,0;
Duplicates	DB11441
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11441.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11441.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11441.sdf