CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186586_p7 (2528441)

Formula C₂₁H₁₆N₇OS

MW 414.46

InChIKey SRERKHRKXJFTMJ-PFIYQGCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.21388

PSA 156.13

MR 117.107

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 281.84714

PM7_Total_Energy_ev -4561.90593

PM7_Electronic_Energy_ev -39541.98093

PM7_Dipole_Debye 9.81846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.425

PM7_LUMO_Energy_ev -4.162

PM7_COSMO_Area_square_ang 378.66

PM7_COSMO_Volue_cubic_ang 458.73

PM7_Electron_Affinity_ev 4.162

PM7_Ionization_Energy_ev 11.425

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -7.7935

PM7_Electronigativity_ev 7.7935

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 8.362748485474322

OPENEYE_Name [2-[5-(3-cyanobenzothiophen-2-yl)-1-methyl-pyrazol-4-yl]-5-oxo-6~{H}-pyrido[2,3-d]pyridazin-8-yl]methylammonium

SMILES C(#N)c1c2ccccc2sc1c3c(cnn3C)c4ccc5c(n4)c(n[nH]c5=O)C[NH3+]

Canonical_SMILES N#Cc1c2ccccc2sc1c1n(C)ncc1c1ccc2c(n1)c(C[NH3+])n[nH]c2=O

InChI 1/C21H15N7OS/c1-28-19(20-13(8-22)11-4-2-3-5-17(11)30-20)14(10-24-28)15-7-6-12-18(25-15)16(9-23)26-27-21(12)29/h2-7,10H,9,23H2,1H3,(H,27,29)/p+1/fC21H16N7OS/h23,27H/q+1

InChI_3D 1S/C21H15N7OS/c1-28-19(20-13(8-22)11-4-2-3-5-17(11)30-20)14(10-24-28)15-7-6-12-18(25-15)16(9-23)26-27-21(12)29/h2-7,10H,9,23H2,1H3,(H,27,29)/p+1

AuxInfo 1/1/N:20,2,3,4,6,5,7,1,21,8,10,12,9,11,14,19,13,17,15,16,18,22,28,23,24,25,27,26,29,30/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OSHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d5;;s1;d4s9;s8;s5;d6s10;s7s11;d11;d9s15;d12;s12;s17;;s19;t1;d8;d14s17;d19;s15s20s23;s18s25;s21;d18;s13s16;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s27;s28;s28;s28;/rC:-4.4257,.4126,0;-3.8188,3.6134,0;-2.8353,3.8239,0;-4.1238,2.6604,0;.8679,1.5135,0;-2.1568,3.0815,0;0,1.0057,0;-1.6187,-1.8716,0;-3.5604,.9138,0;-3.4565,1.9156,0;-1.5143,-.8772,0;1.7358,1.0057,0;-2.4718,2.1264,0;;-2.4303,-.4723,0;-2.6397,.5055,0;1.7371,0,0;2.6012,1.5124,0;2.6038,-.4989,0;-4.0949,-1.1136,0;2.6037,-1.4989,0;-5.291,-.0886,0;-2.5959,-2.0857,0;.8679,-.4978,0;3.4748,.0022,0;-3.1003,-1.2168,0;3.4735,1.0079,0;2.6036,-2.4989,0;2.5985,2.5124,0;-1.9671,1.2549,0;-4.1544,3.984,0;-2.6829,4.3001,0;-4.6128,2.556,0;.8679,2.0135,0;-1.6679,3.1862,0;-.4337,1.2544,0;-1.2461,-2.205,0;-4.1465,-1.611,0;-4.0433,-.6163,0;-4.5923,-1.062,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;2.1036,-2.4988,0;3.1036,-2.499,0;2.6035,-2.9989,0;

Duplicates CHEMBL5186586_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186586_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186586_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186586_p7.sdf

Formula	C₂₁H₁₆N₇OS
MW	414.46
InChIKey	SRERKHRKXJFTMJ-PFIYQGCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.21388
PSA	156.13
MR	117.107
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	281.84714
PM7_Total_Energy_ev	-4561.90593
PM7_Electronic_Energy_ev	-39541.98093
PM7_Dipole_Debye	9.81846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.425
PM7_LUMO_Energy_ev	-4.162
PM7_COSMO_Area_square_ang	378.66
PM7_COSMO_Volue_cubic_ang	458.73
PM7_Electron_Affinity_ev	4.162
PM7_Ionization_Energy_ev	11.425
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-7.7935
PM7_Electronigativity_ev	7.7935
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	8.362748485474322
OPENEYE_Name	[2-[5-(3-cyanobenzothiophen-2-yl)-1-methyl-pyrazol-4-yl]-5-oxo-6~{H}-pyrido[2,3-d]pyridazin-8-yl]methylammonium
SMILES	C(#N)c1c2ccccc2sc1c3c(cnn3C)c4ccc5c(n4)c(n[nH]c5=O)C[NH3+]
Canonical_SMILES	N#Cc1c2ccccc2sc1c1n(C)ncc1c1ccc2c(n1)c(C[NH3+])n[nH]c2=O
InChI	1/C21H15N7OS/c1-28-19(20-13(8-22)11-4-2-3-5-17(11)30-20)14(10-24-28)15-7-6-12-18(25-15)16(9-23)26-27-21(12)29/h2-7,10H,9,23H2,1H3,(H,27,29)/p+1/fC21H16N7OS/h23,27H/q+1
InChI_3D	1S/C21H15N7OS/c1-28-19(20-13(8-22)11-4-2-3-5-17(11)30-20)14(10-24-28)15-7-6-12-18(25-15)16(9-23)26-27-21(12)29/h2-7,10H,9,23H2,1H3,(H,27,29)/p+1
AuxInfo	1/1/N:20,2,3,4,6,5,7,1,21,8,10,12,9,11,14,19,13,17,15,16,18,22,28,23,24,25,27,26,29,30/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OSHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d5;;s1;d4s9;s8;s5;d6s10;s7s11;d11;d9s15;d12;s12;s17;;s19;t1;d8;d14s17;d19;s15s20s23;s18s25;s21;d18;s13s16;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s27;s28;s28;s28;/rC:-4.4257,.4126,0;-3.8188,3.6134,0;-2.8353,3.8239,0;-4.1238,2.6604,0;.8679,1.5135,0;-2.1568,3.0815,0;0,1.0057,0;-1.6187,-1.8716,0;-3.5604,.9138,0;-3.4565,1.9156,0;-1.5143,-.8772,0;1.7358,1.0057,0;-2.4718,2.1264,0;;-2.4303,-.4723,0;-2.6397,.5055,0;1.7371,0,0;2.6012,1.5124,0;2.6038,-.4989,0;-4.0949,-1.1136,0;2.6037,-1.4989,0;-5.291,-.0886,0;-2.5959,-2.0857,0;.8679,-.4978,0;3.4748,.0022,0;-3.1003,-1.2168,0;3.4735,1.0079,0;2.6036,-2.4989,0;2.5985,2.5124,0;-1.9671,1.2549,0;-4.1544,3.984,0;-2.6829,4.3001,0;-4.6128,2.556,0;.8679,2.0135,0;-1.6679,3.1862,0;-.4337,1.2544,0;-1.2461,-2.205,0;-4.1465,-1.611,0;-4.0433,-.6163,0;-4.5923,-1.062,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;2.1036,-2.4988,0;3.1036,-2.499,0;2.6035,-2.9989,0;
Duplicates	CHEMBL5186586_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186586_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186586_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186586_p7.sdf