CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08022 (7543)

Formula C₂₀H₁₆N₆S

MW 372.45

InChIKey RCYPVQCPYKNSTG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.86438

PSA 115.62

MR 105.614

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.34427

PM7_Total_Energy_ev -3964.28589

PM7_Electronic_Energy_ev -33306.23637

PM7_Dipole_Debye 5.41211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 347.8

PM7_COSMO_Volue_cubic_ang 447.25

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 3.0137837610564344

OPENEYE_Name (2~{S})-2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3-pyridyl)ethylamino]pyrimidin-4-yl]acetonitrile

SMILES C(#N)C(c1ccnc(n1)NCCc2cccnc2)c3nc4ccccc4s3

Canonical_SMILES N#C[C@@H](c1nc2c(s1)cccc2)c1ccnc(n1)NCCc1cccnc1

InChI 1/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/f/h23H

InChI_3D 1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,18,8,9,19,10,1,11,12,20,15,13,14,16,17,21,22,26,23,24,25,27/F:m/rA:43cCCCCCCCCCCCCCCCCCCCCNNNNNNSHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;s4;d8;;s5d11;d6;d7s13;s8;;;s12;s18;s1s15s16;t1;d9s11;s10d17;s13d16;d15s17;s17s19;s14s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s26;/rC:4.2857,1.5024,0;;0,1.0058,0;11.7898,-.3754,0;10.7898,-.3769,0;.868,-.4978,0;.868,1.5138,0;5.7833,1.3698,0;12.2912,-1.2466,0;6.7884,1.3699,0;10.7875,-2.1121,0;10.2861,-1.2408,0;1.736,-.0012,0;1.736,1.0058,0;5.2858,.5024,0;3.2858,.5023,0;6.7885,-.3649,0;9.2861,-1.238,0;8.2861,-1.2352,0;4.2858,.5024,0;4.2857,2.5024,0;11.7926,-2.1194,0;7.296,.5025,0;2.6938,-.3125,0;5.7834,-.365,0;7.2861,-1.2323,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;12.0398,.0576,0;10.5404,.0564,0;.8677,-.9978,0;.868,2.0138,0;5.5327,1.8025,0;12.7912,-1.2458,0;7.0372,1.8036,0;10.5356,-2.544,0;9.2847,-1.738,0;9.2875,-.738,0;8.2847,-1.7352,0;8.2875,-.7352,0;4.2858,.0024,0;7.0349,-1.6646,0;

Duplicates DB08022

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08022.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08022.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08022.sdf

Formula	C₂₀H₁₆N₆S
MW	372.45
InChIKey	RCYPVQCPYKNSTG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.86438
PSA	115.62
MR	105.614
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.34427
PM7_Total_Energy_ev	-3964.28589
PM7_Electronic_Energy_ev	-33306.23637
PM7_Dipole_Debye	5.41211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	347.8
PM7_COSMO_Volue_cubic_ang	447.25
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	3.0137837610564344
OPENEYE_Name	(2~{S})-2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3-pyridyl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILES	C(#N)C(c1ccnc(n1)NCCc2cccnc2)c3nc4ccccc4s3
Canonical_SMILES	N#C[C@@H](c1nc2c(s1)cccc2)c1ccnc(n1)NCCc1cccnc1
InChI	1/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/f/h23H
InChI_3D	1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,18,8,9,19,10,1,11,12,20,15,13,14,16,17,21,22,26,23,24,25,27/F:m/rA:43cCCCCCCCCCCCCCCCCCCCCNNNNNNSHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;s4;d8;;s5d11;d6;d7s13;s8;;;s12;s18;s1s15s16;t1;d9s11;s10d17;s13d16;d15s17;s17s19;s14s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s26;/rC:4.2857,1.5024,0;;0,1.0058,0;11.7898,-.3754,0;10.7898,-.3769,0;.868,-.4978,0;.868,1.5138,0;5.7833,1.3698,0;12.2912,-1.2466,0;6.7884,1.3699,0;10.7875,-2.1121,0;10.2861,-1.2408,0;1.736,-.0012,0;1.736,1.0058,0;5.2858,.5024,0;3.2858,.5023,0;6.7885,-.3649,0;9.2861,-1.238,0;8.2861,-1.2352,0;4.2858,.5024,0;4.2857,2.5024,0;11.7926,-2.1194,0;7.296,.5025,0;2.6938,-.3125,0;5.7834,-.365,0;7.2861,-1.2323,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;12.0398,.0576,0;10.5404,.0564,0;.8677,-.9978,0;.868,2.0138,0;5.5327,1.8025,0;12.7912,-1.2458,0;7.0372,1.8036,0;10.5356,-2.544,0;9.2847,-1.738,0;9.2875,-.738,0;8.2847,-1.7352,0;8.2875,-.7352,0;4.2858,.0024,0;7.0349,-1.6646,0;
Duplicates	DB08022
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08022.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08022.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08022.sdf