CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189515_p0 (2531602)

Formula C₂₄H₂₀N₆O₂S

MW 456.52

InChIKey QITQEGZWQYEIGT-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 4.63468

PSA 150.85

MR 129.353

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.22768

PM7_Total_Energy_ev -5099.47517

PM7_Electronic_Energy_ev -47185.51473

PM7_Dipole_Debye 9.16884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -1.521

PM7_COSMO_Area_square_ang 413.33

PM7_COSMO_Volue_cubic_ang 529.64

PM7_Electron_Affinity_ev 1.521

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -5.2595

PM7_Electronigativity_ev 5.2595

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 3.6996576501270564

OPENEYE_Name 2-[4-[4-(aminomethyl)-8-ethoxy-1-oxo-2~{H}-phthalazin-6-yl]-1-methyl-pyrazol-5-yl]benzothiophene-3-carbonitrile

SMILES C(#N)c1c2ccccc2sc1c3c(cnn3C)c4cc5c(c(c4)OCC)c(=O)[nH]nc5CN

Canonical_SMILES CCOc1cc(cc2c1c(=O)[nH]nc2CN)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)/f/h29H

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)

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:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.8441,-5.05,0;1.2344,-6.116,0;1.9064,-5.3677,0;.256,-5.9065,0;1.5999,-4.4098,0;.8679,-1.5035,0;;-2.4289,-1.4786,0;-.9787,-4.5488,0;-.0581,-4.9571,0;0,-1.0057,0;-1.5143,-1.8829,0;1.7371,-1.0057,0;1.7358,0,0;.8679,.5078,0;.6147,-4.2078,0;-1.6189,-2.8789,0;-.8749,-3.547,0;2.6038,-1.5046,0;2.6012,.5067,0;-.8642,2.5078,0;-3.0034,-4.0037,0;2.6037,-2.5046,0;.0019,2.0078,0;-2.7094,-5.5513,0;-3.1008,-2.2198,0;3.4748,-1.0035,0;-2.598,-3.0896,0;3.4735,.0022,0;3.6037,-2.5047,0;2.5985,1.5067,0;.8679,1.5078,0;.1099,-3.3364,0;1.3889,-6.5916,0;2.3953,-5.4724,0;-.0779,-6.2787,0;1.934,-4.0377,0;.8677,-2.0035,0;-.4337,.2487,0;-2.5327,-.9895,0;-1.1142,2.0748,0;-.6142,2.9408,0;-1.2972,2.7578,0;-2.5463,-4.2064,0;-3.4605,-3.8011,0;-3.2061,-4.4608,0;2.6036,-3.0046,0;2.1037,-2.5045,0;.2519,2.4408,0;-.2481,1.5748,0;3.9064,.2523,0;3.8537,-2.0717,0;3.8536,-2.9378,0;

Duplicates CHEMBL5189515_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189515_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189515_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189515_p0.sdf

Formula	C₂₄H₂₀N₆O₂S
MW	456.52
InChIKey	QITQEGZWQYEIGT-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	4.63468
PSA	150.85
MR	129.353
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.22768
PM7_Total_Energy_ev	-5099.47517
PM7_Electronic_Energy_ev	-47185.51473
PM7_Dipole_Debye	9.16884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-1.521
PM7_COSMO_Area_square_ang	413.33
PM7_COSMO_Volue_cubic_ang	529.64
PM7_Electron_Affinity_ev	1.521
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-5.2595
PM7_Electronigativity_ev	5.2595
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	3.6996576501270564
OPENEYE_Name	2-[4-[4-(aminomethyl)-8-ethoxy-1-oxo-2~{H}-phthalazin-6-yl]-1-methyl-pyrazol-5-yl]benzothiophene-3-carbonitrile
SMILES	C(#N)c1c2ccccc2sc1c3c(cnn3C)c4cc5c(c(c4)OCC)c(=O)[nH]nc5CN
Canonical_SMILES	CCOc1cc(cc2c1c(=O)[nH]nc2CN)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)/f/h29H
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)
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:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.8441,-5.05,0;1.2344,-6.116,0;1.9064,-5.3677,0;.256,-5.9065,0;1.5999,-4.4098,0;.8679,-1.5035,0;;-2.4289,-1.4786,0;-.9787,-4.5488,0;-.0581,-4.9571,0;0,-1.0057,0;-1.5143,-1.8829,0;1.7371,-1.0057,0;1.7358,0,0;.8679,.5078,0;.6147,-4.2078,0;-1.6189,-2.8789,0;-.8749,-3.547,0;2.6038,-1.5046,0;2.6012,.5067,0;-.8642,2.5078,0;-3.0034,-4.0037,0;2.6037,-2.5046,0;.0019,2.0078,0;-2.7094,-5.5513,0;-3.1008,-2.2198,0;3.4748,-1.0035,0;-2.598,-3.0896,0;3.4735,.0022,0;3.6037,-2.5047,0;2.5985,1.5067,0;.8679,1.5078,0;.1099,-3.3364,0;1.3889,-6.5916,0;2.3953,-5.4724,0;-.0779,-6.2787,0;1.934,-4.0377,0;.8677,-2.0035,0;-.4337,.2487,0;-2.5327,-.9895,0;-1.1142,2.0748,0;-.6142,2.9408,0;-1.2972,2.7578,0;-2.5463,-4.2064,0;-3.4605,-3.8011,0;-3.2061,-4.4608,0;2.6036,-3.0046,0;2.1037,-2.5045,0;.2519,2.4408,0;-.2481,1.5748,0;3.9064,.2523,0;3.8537,-2.0717,0;3.8536,-2.9378,0;
Duplicates	CHEMBL5189515_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189515_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189515_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189515_p0.sdf