CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15221 (12320)

Formula C₁₄H₁₄N₄O₂S

MW 302.35

InChIKey ZKAVFOXYJCREBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.87158

PSA 94.47

MR 86.7807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.80235

PM7_Total_Energy_ev -3419.36201

PM7_Electronic_Energy_ev -24277.71968

PM7_Dipole_Debye 7.98225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev -1.834

PM7_COSMO_Area_square_ang 296.86

PM7_COSMO_Volue_cubic_ang 341.65

PM7_Electron_Affinity_ev 1.834

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -5.716

PM7_Electronigativity_ev 5.716

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 4.208224626481195

OPENEYE_Name 6-[(2~{R},4~{R})-4-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl]isoquinoline-1-carbonitrile

SMILES C(#N)c1c2ccc(cc2ccn1)N3CC(CNS3(=O)=O)C

Canonical_SMILES N#Cc1nccc2c1ccc(c2)N1C[C@H](C)CNS1(=O)=O

InChI 1/C14H14N4O2S/c1-10-8-17-21(19,20)18(9-10)12-2-3-13-11(6-12)4-5-16-14(13)7-15/h2-6,10,17H,8-9H2,1H3

InChI_3D 1S/C14H14N4O2S/c1-10-8-17-21(19,20)18(9-10)12-2-3-13-11(6-12)4-5-16-14(13)7-15/h2-6,10,17H,8-9H2,1H3/t10-/m1/s1

AuxInfo 1/0/N:14,3,2,4,6,5,1,11,12,13,9,10,8,7,15,16,17,18,19,20,21/E:(19,20)/CRV:21.6/rA:35cCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:;d2;;;d4;s1;s2s7;s4s5d8;s3d5;;;s11s12;s13;t1;s6d7;s11;s10s12;;;s17s18d19d20;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s14;s14;s17;/rC:2.6154,2.5125,0;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;;-3.2538,-1.8746,0;-2.384,-.3733,0;-3.2494,-.8746,0;-3.8471,.7702,0;2.6183,3.5125,0;3.4848,1.0014,0;-2.384,-2.3785,0;-1.5143,-.8772,0;-1.171,-2.8232,0;-.5251,-1.7082,0;-1.5098,-1.8824,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;3.9121,-.2597,0;-3.7459,-1.7861,0;-3.4259,-2.344,0;-2.0624,.0095,0;-2.7056,.0095,0;-3.742,-.9602,0;-3.3771,.941,0;-4.317,.5994,0;-4.0178,1.2401,0;-2.3862,-2.8785,0;

Duplicates DB15221

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15221.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15221.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15221.sdf

Formula	C₁₄H₁₄N₄O₂S
MW	302.35
InChIKey	ZKAVFOXYJCREBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.87158
PSA	94.47
MR	86.7807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.80235
PM7_Total_Energy_ev	-3419.36201
PM7_Electronic_Energy_ev	-24277.71968
PM7_Dipole_Debye	7.98225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	-1.834
PM7_COSMO_Area_square_ang	296.86
PM7_COSMO_Volue_cubic_ang	341.65
PM7_Electron_Affinity_ev	1.834
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-5.716
PM7_Electronigativity_ev	5.716
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	4.208224626481195
OPENEYE_Name	6-[(2~{R},4~{R})-4-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl]isoquinoline-1-carbonitrile
SMILES	C(#N)c1c2ccc(cc2ccn1)N3CC(CNS3(=O)=O)C
Canonical_SMILES	N#Cc1nccc2c1ccc(c2)N1C[C@H](C)CNS1(=O)=O
InChI	1/C14H14N4O2S/c1-10-8-17-21(19,20)18(9-10)12-2-3-13-11(6-12)4-5-16-14(13)7-15/h2-6,10,17H,8-9H2,1H3
InChI_3D	1S/C14H14N4O2S/c1-10-8-17-21(19,20)18(9-10)12-2-3-13-11(6-12)4-5-16-14(13)7-15/h2-6,10,17H,8-9H2,1H3/t10-/m1/s1
AuxInfo	1/0/N:14,3,2,4,6,5,1,11,12,13,9,10,8,7,15,16,17,18,19,20,21/E:(19,20)/CRV:21.6/rA:35cCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:;d2;;;d4;s1;s2s7;s4s5d8;s3d5;;;s11s12;s13;t1;s6d7;s11;s10s12;;;s17s18d19d20;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s14;s14;s17;/rC:2.6154,2.5125,0;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;;-3.2538,-1.8746,0;-2.384,-.3733,0;-3.2494,-.8746,0;-3.8471,.7702,0;2.6183,3.5125,0;3.4848,1.0014,0;-2.384,-2.3785,0;-1.5143,-.8772,0;-1.171,-2.8232,0;-.5251,-1.7082,0;-1.5098,-1.8824,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;3.9121,-.2597,0;-3.7459,-1.7861,0;-3.4259,-2.344,0;-2.0624,.0095,0;-2.7056,.0095,0;-3.742,-.9602,0;-3.3771,.941,0;-4.317,.5994,0;-4.0178,1.2401,0;-2.3862,-2.8785,0;
Duplicates	DB15221
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15221.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15221.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15221.sdf