CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11817 (9539)

Formula C₁₆H₁₇N₇O₂S

MW 371.42

InChIKey XUZMWHLSFXCVMG-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 2.11438

PSA 128.94

MR 98.5067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.37692

PM7_Total_Energy_ev -4262.06358

PM7_Electronic_Energy_ev -32733.0304

PM7_Dipole_Debye 5.15626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 366.31

PM7_COSMO_Volue_cubic_ang 416.09

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 3.0981924025653673

OPENEYE_Name 2-[1-ethylsulfonyl-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

SMILES C(#N)CC1(CN(C1)S(=O)(=O)CC)n2cc(cn2)c3c4cc[nH]c4ncn3

Canonical_SMILES N#CCC1(CN(C1)S(=O)(=O)CC)n1ncc(c1)c1ncnc2c1cc[nH]2

InChI 1/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)

AuxInfo 1/1/N:14,16,2,15,1,4,3,5,11,12,6,8,7,9,10,13,17,21,19,20,18,23,22,24,25,26/E:(9,10)(24,25)/F:m/E:m/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHH/rB:;;d2;;;s2;s3d5;d7s8;s7;;;s11s12;;s1s13;s14;t1;d3;d6s9;s6d10;s4s10;s5s13s18;s11s12;;;s16s23d24d25;s2;s3;s4;s5;s6;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s21;/rC:-2.5207,5.7718,0;;-2.634,1.7857,0;.592,-.8146,0;-1.0163,1.7866,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;-1.8258,.1969,0;-.9578,-1.3181,0;.2918,4.9641,0;.5128,3.5674,0;-.296,4.1552,0;4.0638,4.8453,0;-1.7117,5.184,0;3.0761,4.689,0;-3.3297,6.3597,0;-2.3294,2.7386,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-1.3248,2.7395,0;1.1007,4.3763,0;2.2447,3.5449,0;1.932,5.5203,0;2.0884,4.5326,0;.1545,.4755,0;-3.1093,1.6304,0;1.092,-.8146,0;-.5408,1.6322,0;-3.1265,-1.5674,0;-.1127,5.258,0;.5857,5.3686,0;.9173,3.2735,0;.2189,3.1629,0;3.9856,5.3392,0;4.1419,4.3515,0;4.5576,4.9235,0;-1.4178,5.5884,0;-2.0057,4.7795,0;3.1542,4.1951,0;2.9979,5.1828,0;.1545,-2.1049,0;

Duplicates DB11817

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11817.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11817.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11817.sdf

Formula	C₁₆H₁₇N₇O₂S
MW	371.42
InChIKey	XUZMWHLSFXCVMG-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	2.11438
PSA	128.94
MR	98.5067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.37692
PM7_Total_Energy_ev	-4262.06358
PM7_Electronic_Energy_ev	-32733.0304
PM7_Dipole_Debye	5.15626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	366.31
PM7_COSMO_Volue_cubic_ang	416.09
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	3.0981924025653673
OPENEYE_Name	2-[1-ethylsulfonyl-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILES	C(#N)CC1(CN(C1)S(=O)(=O)CC)n2cc(cn2)c3c4cc[nH]c4ncn3
Canonical_SMILES	N#CCC1(CN(C1)S(=O)(=O)CC)n1ncc(c1)c1ncnc2c1cc[nH]2
InChI	1/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
AuxInfo	1/1/N:14,16,2,15,1,4,3,5,11,12,6,8,7,9,10,13,17,21,19,20,18,23,22,24,25,26/E:(9,10)(24,25)/F:m/E:m/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHH/rB:;;d2;;;s2;s3d5;d7s8;s7;;;s11s12;;s1s13;s14;t1;d3;d6s9;s6d10;s4s10;s5s13s18;s11s12;;;s16s23d24d25;s2;s3;s4;s5;s6;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s21;/rC:-2.5207,5.7718,0;;-2.634,1.7857,0;.592,-.8146,0;-1.0163,1.7866,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;-1.8258,.1969,0;-.9578,-1.3181,0;.2918,4.9641,0;.5128,3.5674,0;-.296,4.1552,0;4.0638,4.8453,0;-1.7117,5.184,0;3.0761,4.689,0;-3.3297,6.3597,0;-2.3294,2.7386,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-1.3248,2.7395,0;1.1007,4.3763,0;2.2447,3.5449,0;1.932,5.5203,0;2.0884,4.5326,0;.1545,.4755,0;-3.1093,1.6304,0;1.092,-.8146,0;-.5408,1.6322,0;-3.1265,-1.5674,0;-.1127,5.258,0;.5857,5.3686,0;.9173,3.2735,0;.2189,3.1629,0;3.9856,5.3392,0;4.1419,4.3515,0;4.5576,4.9235,0;-1.4178,5.5884,0;-2.0057,4.7795,0;3.1542,4.1951,0;2.9979,5.1828,0;.1545,-2.1049,0;
Duplicates	DB11817
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11817.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11817.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11817.sdf