CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186691 (2528561)

Formula C₂₁H₁₆N₄S

MW 356.44

InChIKey VSNORRKMXFUQBL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.376

PSA 68.04

MR 109.97

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.19618

PM7_Total_Energy_ev -3714.77335

PM7_Electronic_Energy_ev -28825.92319

PM7_Dipole_Debye 1.61743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.707

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 367.95

PM7_COSMO_Volue_cubic_ang 412.76

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 7.707

PM7_Energy_Gap_ev 6.879

PM7_Global_Hardness_ev 3.4395

PM7_Global_Softness_ev 0.2907399331298154

PM7_Chemical_Potential_ev -4.2675

PM7_Electronigativity_ev 4.2675

PM7_Back_Donation_Energy_ev -0.859875

PM7_Electrophilicity_ev 2.6474133231574357

OPENEYE_Name 2-[1-(1-methylpyrazolo[3,4-b]pyridin-5-yl)vinyl]-10~{H}-phenothiazine

SMILES c1ccc2c(c1)Nc3cc(ccc3S2)C(=C)c4cc5cnn(c5nc4)C

Canonical_SMILES C=C(c1cnc2c(c1)cnn2C)c1ccc2c(c1)Nc1c(S2)cccc1

InChI 1/C21H16N4S/c1-13(15-9-16-12-23-25(2)21(16)22-11-15)14-7-8-20-18(10-14)24-17-5-3-4-6-19(17)26-20/h3-12,24H,1H2,2H3

InChI_3D 1S/C21H16N4S/c1-13(15-9-16-12-23-25(2)21(16)22-11-15)14-7-8-20-18(10-14)24-17-5-3-4-6-19(17)26-20/h3-12,24H,1H2,2H3

AuxInfo 1/0/N:19,21,1,2,4,5,3,6,7,8,10,9,20,12,13,11,14,15,16,17,18,22,23,25,24,26/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;d7s9;s3d8;s7d10;d4;s8;d5s14;s6d15;s11;;s12s13d19;;s10d18;d9;s18s21s23;s14s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s21;s21;s21;s25;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2109,2.7531,0;4.3415,.5094,0;4.4746,4.4354,0;6.9558,2.752,0;5.2204,3.7587,0;5.2154,.0028,0;6.083,2.2522,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0943,4.2592,0;6.9475,.0016,0;6.0818,.5022,0;6.5604,5.9857,0;6.9566,3.7526,0;4.8873,5.3539,0;5.8886,5.245,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.777,2.5047,0;4.3406,1.0094,0;3.9851,4.3332,0;7.3883,2.501,0;7.3806,.2513,0;6.9471,-.4984,0;6.1901,6.3216,0;6.9308,5.6498,0;6.8963,6.3561,0;2.5999,1.0067,0;

Duplicates CHEMBL5186691

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186691.sdf

Formula	C₂₁H₁₆N₄S
MW	356.44
InChIKey	VSNORRKMXFUQBL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.376
PSA	68.04
MR	109.97
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.19618
PM7_Total_Energy_ev	-3714.77335
PM7_Electronic_Energy_ev	-28825.92319
PM7_Dipole_Debye	1.61743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.707
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	367.95
PM7_COSMO_Volue_cubic_ang	412.76
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	7.707
PM7_Energy_Gap_ev	6.879
PM7_Global_Hardness_ev	3.4395
PM7_Global_Softness_ev	0.2907399331298154
PM7_Chemical_Potential_ev	-4.2675
PM7_Electronigativity_ev	4.2675
PM7_Back_Donation_Energy_ev	-0.859875
PM7_Electrophilicity_ev	2.6474133231574357
OPENEYE_Name	2-[1-(1-methylpyrazolo[3,4-b]pyridin-5-yl)vinyl]-10~{H}-phenothiazine
SMILES	c1ccc2c(c1)Nc3cc(ccc3S2)C(=C)c4cc5cnn(c5nc4)C
Canonical_SMILES	C=C(c1cnc2c(c1)cnn2C)c1ccc2c(c1)Nc1c(S2)cccc1
InChI	1/C21H16N4S/c1-13(15-9-16-12-23-25(2)21(16)22-11-15)14-7-8-20-18(10-14)24-17-5-3-4-6-19(17)26-20/h3-12,24H,1H2,2H3
InChI_3D	1S/C21H16N4S/c1-13(15-9-16-12-23-25(2)21(16)22-11-15)14-7-8-20-18(10-14)24-17-5-3-4-6-19(17)26-20/h3-12,24H,1H2,2H3
AuxInfo	1/0/N:19,21,1,2,4,5,3,6,7,8,10,9,20,12,13,11,14,15,16,17,18,22,23,25,24,26/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;d7s9;s3d8;s7d10;d4;s8;d5s14;s6d15;s11;;s12s13d19;;s10d18;d9;s18s21s23;s14s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s21;s21;s21;s25;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2109,2.7531,0;4.3415,.5094,0;4.4746,4.4354,0;6.9558,2.752,0;5.2204,3.7587,0;5.2154,.0028,0;6.083,2.2522,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0943,4.2592,0;6.9475,.0016,0;6.0818,.5022,0;6.5604,5.9857,0;6.9566,3.7526,0;4.8873,5.3539,0;5.8886,5.245,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.777,2.5047,0;4.3406,1.0094,0;3.9851,4.3332,0;7.3883,2.501,0;7.3806,.2513,0;6.9471,-.4984,0;6.1901,6.3216,0;6.9308,5.6498,0;6.8963,6.3561,0;2.5999,1.0067,0;
Duplicates	CHEMBL5186691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186691.sdf