CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189515_p7 (2531603)

Formula C₂₄H₂₁N₆O₂S

MW 457.53

InChIKey QITQEGZWQYEIGT-XXXNSHMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.21758

PSA 152.47

MR 130.611

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 244.14285

PM7_Total_Energy_ev -5106.49476

PM7_Electronic_Energy_ev -47061.31429

PM7_Dipole_Debye 21.33565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.23

PM7_LUMO_Energy_ev -3.995

PM7_COSMO_Area_square_ang 426.71

PM7_COSMO_Volue_cubic_ang 527.15

PM7_Electron_Affinity_ev 3.995

PM7_Ionization_Energy_ev 11.23

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -7.6125

PM7_Electronigativity_ev 7.6125

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 8.009696786454734

OPENEYE_Name [7-[5-(3-cyanobenzothiophen-2-yl)-1-methyl-pyrazol-4-yl]-5-ethoxy-4-oxo-3~{H}-phthalazin-1-yl]methylammonium

SMILES C(#N)c1c2ccccc2sc1c3c(cnn3C)c4cc5c(c(c4)OCC)c(=O)[nH]nc5C[NH3+]

Canonical_SMILES CCOc1cc(cc2c1c(=O)[nH]nc2C[NH3+])c1cnn(c1c1sc2c(c1C#N)cccc2)C

InChI 1/C24H20N6O2S/c1-3-32-19-9-13(8-15-18(11-26)28-29-24(31)21(15)19)17-12-27-30(2)22(17)23-16(10-25)14-6-4-5-7-20(14)33-23/h4-9,12H,3,11,26H2,1-2H3,(H,29,31)/p+1/fC24H21N6O2S/h26,29H/q+1

InChI_3D 1S/C24H20N6O2S/c1-3-32-19-9-13(8-15-18(11-26)28-29-24(31)21(15)19)17-12-27-30(2)22(17)23-16(10-25)14-6-4-5-7-20(14)33-23/h4-9,12H,3,11,26H2,1-2H3,(H,29,31)/p+1

AuxInfo 1/1/N:21,22,24,2,3,4,5,6,7,1,23,8,11,10,13,9,12,19,15,16,14,17,18,20,25,30,26,27,29,28,31,32,33/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;s1;d4s9;d6s7;s8s11;s6;d13;d7s14;d5s10;d12;d9s17;s13;s14;;;s19;s21;t1;d8;d19;s17s22s26;s20s27;s23;d20;s15s24;s16s18;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s30;s30;s30;/rC:-4.4257,-.5931,0;-3.8188,2.6077,0;-2.8353,2.8182,0;-4.1238,1.6547,0;-2.1568,2.0758,0;.8679,-1.5035,0;;-1.6187,-2.8773,0;-3.5604,-.0919,0;-3.4565,.9099,0;0,-1.0057,0;-1.5143,-1.8829,0;1.7371,-1.0057,0;1.7358,0,0;.8679,.5078,0;-2.4718,1.1207,0;-2.4303,-1.478,0;-2.6397,-.5002,0;2.6038,-1.5046,0;2.6012,.5067,0;.5019,2.8738,0;-4.0949,-2.1193,0;2.6037,-2.5046,0;.0019,2.0078,0;-5.291,-1.0943,0;-2.5959,-3.0914,0;3.4748,-1.0035,0;-3.1003,-2.2225,0;3.4735,.0022,0;2.6036,-3.5046,0;2.5985,1.5067,0;.8679,1.5078,0;-1.9671,.2492,0;-4.1544,2.9783,0;-2.6829,3.2944,0;-4.6128,1.5503,0;-1.6679,2.1805,0;.8677,-2.0035,0;-.4337,.2487,0;-1.2461,-3.2107,0;.0689,3.1238,0;.9349,2.6238,0;.7519,3.3068,0;-4.1465,-2.6167,0;-4.0433,-1.622,0;-4.5923,-2.0677,0;3.1037,-2.5047,0;2.1037,-2.5045,0;-.2481,1.5748,0;-.4311,2.2578,0;3.9064,.2523,0;3.1036,-3.5047,0;2.1036,-3.5045,0;2.6035,-4.0046,0;

Duplicates CHEMBL5189515_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189515_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189515_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189515_p7.sdf

Formula	C₂₄H₂₁N₆O₂S
MW	457.53
InChIKey	QITQEGZWQYEIGT-XXXNSHMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.21758
PSA	152.47
MR	130.611
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	244.14285
PM7_Total_Energy_ev	-5106.49476
PM7_Electronic_Energy_ev	-47061.31429
PM7_Dipole_Debye	21.33565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.23
PM7_LUMO_Energy_ev	-3.995
PM7_COSMO_Area_square_ang	426.71
PM7_COSMO_Volue_cubic_ang	527.15
PM7_Electron_Affinity_ev	3.995
PM7_Ionization_Energy_ev	11.23
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-7.6125
PM7_Electronigativity_ev	7.6125
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	8.009696786454734
OPENEYE_Name	[7-[5-(3-cyanobenzothiophen-2-yl)-1-methyl-pyrazol-4-yl]-5-ethoxy-4-oxo-3~{H}-phthalazin-1-yl]methylammonium
SMILES	C(#N)c1c2ccccc2sc1c3c(cnn3C)c4cc5c(c(c4)OCC)c(=O)[nH]nc5C[NH3+]
Canonical_SMILES	CCOc1cc(cc2c1c(=O)[nH]nc2C[NH3+])c1cnn(c1c1sc2c(c1C#N)cccc2)C
InChI	1/C24H20N6O2S/c1-3-32-19-9-13(8-15-18(11-26)28-29-24(31)21(15)19)17-12-27-30(2)22(17)23-16(10-25)14-6-4-5-7-20(14)33-23/h4-9,12H,3,11,26H2,1-2H3,(H,29,31)/p+1/fC24H21N6O2S/h26,29H/q+1
InChI_3D	1S/C24H20N6O2S/c1-3-32-19-9-13(8-15-18(11-26)28-29-24(31)21(15)19)17-12-27-30(2)22(17)23-16(10-25)14-6-4-5-7-20(14)33-23/h4-9,12H,3,11,26H2,1-2H3,(H,29,31)/p+1
AuxInfo	1/1/N:21,22,24,2,3,4,5,6,7,1,23,8,11,10,13,9,12,19,15,16,14,17,18,20,25,30,26,27,29,28,31,32,33/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;s1;d4s9;d6s7;s8s11;s6;d13;d7s14;d5s10;d12;d9s17;s13;s14;;;s19;s21;t1;d8;d19;s17s22s26;s20s27;s23;d20;s15s24;s16s18;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s30;s30;s30;/rC:-4.4257,-.5931,0;-3.8188,2.6077,0;-2.8353,2.8182,0;-4.1238,1.6547,0;-2.1568,2.0758,0;.8679,-1.5035,0;;-1.6187,-2.8773,0;-3.5604,-.0919,0;-3.4565,.9099,0;0,-1.0057,0;-1.5143,-1.8829,0;1.7371,-1.0057,0;1.7358,0,0;.8679,.5078,0;-2.4718,1.1207,0;-2.4303,-1.478,0;-2.6397,-.5002,0;2.6038,-1.5046,0;2.6012,.5067,0;.5019,2.8738,0;-4.0949,-2.1193,0;2.6037,-2.5046,0;.0019,2.0078,0;-5.291,-1.0943,0;-2.5959,-3.0914,0;3.4748,-1.0035,0;-3.1003,-2.2225,0;3.4735,.0022,0;2.6036,-3.5046,0;2.5985,1.5067,0;.8679,1.5078,0;-1.9671,.2492,0;-4.1544,2.9783,0;-2.6829,3.2944,0;-4.6128,1.5503,0;-1.6679,2.1805,0;.8677,-2.0035,0;-.4337,.2487,0;-1.2461,-3.2107,0;.0689,3.1238,0;.9349,2.6238,0;.7519,3.3068,0;-4.1465,-2.6167,0;-4.0433,-1.622,0;-4.5923,-2.0677,0;3.1037,-2.5047,0;2.1037,-2.5045,0;-.2481,1.5748,0;-.4311,2.2578,0;3.9064,.2523,0;3.1036,-3.5047,0;2.1036,-3.5045,0;2.6035,-4.0046,0;
Duplicates	CHEMBL5189515_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189515_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189515_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189515_p7.sdf