CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185821_p0 (2527623)

Formula C₂₁H₁₅N₇OS

MW 413.46

InChIKey MQFZBJABKKYABO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 3.63098

PSA 154.51

MR 115.849

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.24946

PM7_Total_Energy_ev -4554.39364

PM7_Electronic_Energy_ev -39054.95928

PM7_Dipole_Debye 5.8387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.258

PM7_LUMO_Energy_ev -1.662

PM7_COSMO_Area_square_ang 374.78

PM7_COSMO_Volue_cubic_ang 470.37

PM7_Electron_Affinity_ev 1.662

PM7_Ionization_Energy_ev 9.258

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -5.46

PM7_Electronigativity_ev 5.46

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 3.924644549763033

OPENEYE_Name 2-[4-[4-(aminomethyl)-1-oxo-2~{H}-phthalazin-6-yl]-1-methyl-pyrazol-5-yl]thieno[2,3-b]pyridine-3-carbonitrile

SMILES C(#N)c1c2cccnc2sc1c3c(cnn3C)c4ccc5c(c4)c(n[nH]c5=O)CN

Canonical_SMILES N#Cc1c2cccnc2sc1c1n(C)ncc1c1ccc2c(c1)c(CN)n[nH]c2=O

InChI 1/C21H15N7OS/c1-28-18(19-15(8-22)13-3-2-6-24-21(13)30-19)16(10-25-28)11-4-5-12-14(7-11)17(9-23)26-27-20(12)29/h2-7,10H,9,23H2,1H3,(H,27,29)/f/h27H

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

AuxInfo 1/1/N:20,2,3,4,5,7,6,1,21,8,11,13,10,14,9,12,18,15,16,19,17,22,28,23,24,25,27,26,29,30/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHH/rB:;d2;;d4;;s2;;s1;s3s9;s4d6;s8s11;s5;s6d13;d12;d9s15;d10;s14;s13;;s18;t1;d7s17;d8;d18;s15s20s24;s19s25;s21;d19;s16s17;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s27;s28;s28;/rC:-3.9338,.5162,0;-3.3268,3.717,0;-3.6319,2.764,0;;.8679,.5078,0;.8679,-1.5035,0;-2.3433,3.9275,0;-.9697,-2.5014,0;-3.0685,1.0174,0;-2.9646,2.0192,0;0,-1.0057,0;-.8653,-1.5069,0;1.7358,0,0;1.7371,-1.0057,0;-1.7813,-1.1021,0;-2.1478,.6091,0;-1.9799,2.23,0;2.6038,-1.5046,0;2.6012,.5067,0;-3.4459,-1.7434,0;2.6037,-2.5046,0;-4.7991,.015,0;-1.6649,3.1851,0;-1.947,-2.7154,0;3.4748,-1.0035,0;-2.4513,-1.8466,0;3.4735,.0022,0;2.6036,-3.5046,0;2.5985,1.5067,0;-1.4752,1.3585,0;-3.6625,4.0875,0;-4.1209,2.6596,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-2.1909,4.4037,0;-.5971,-2.8348,0;-3.3943,-1.2461,0;-3.4975,-2.2407,0;-3.9433,-1.6918,0;3.1037,-2.5047,0;2.1037,-2.5045,0;3.9064,.2523,0;3.0365,-3.7547,0;2.1705,-3.7545,0;

Duplicates CHEMBL5185821_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185821_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185821_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185821_p0.sdf

Formula	C₂₁H₁₅N₇OS
MW	413.46
InChIKey	MQFZBJABKKYABO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	3.63098
PSA	154.51
MR	115.849
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.24946
PM7_Total_Energy_ev	-4554.39364
PM7_Electronic_Energy_ev	-39054.95928
PM7_Dipole_Debye	5.8387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.258
PM7_LUMO_Energy_ev	-1.662
PM7_COSMO_Area_square_ang	374.78
PM7_COSMO_Volue_cubic_ang	470.37
PM7_Electron_Affinity_ev	1.662
PM7_Ionization_Energy_ev	9.258
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-5.46
PM7_Electronigativity_ev	5.46
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	3.924644549763033
OPENEYE_Name	2-[4-[4-(aminomethyl)-1-oxo-2~{H}-phthalazin-6-yl]-1-methyl-pyrazol-5-yl]thieno[2,3-b]pyridine-3-carbonitrile
SMILES	C(#N)c1c2cccnc2sc1c3c(cnn3C)c4ccc5c(c4)c(n[nH]c5=O)CN
Canonical_SMILES	N#Cc1c2cccnc2sc1c1n(C)ncc1c1ccc2c(c1)c(CN)n[nH]c2=O
InChI	1/C21H15N7OS/c1-28-18(19-15(8-22)13-3-2-6-24-21(13)30-19)16(10-25-28)11-4-5-12-14(7-11)17(9-23)26-27-20(12)29/h2-7,10H,9,23H2,1H3,(H,27,29)/f/h27H
InChI_3D	1S/C21H15N7OS/c1-28-18(19-15(8-22)13-3-2-6-24-21(13)30-19)16(10-25-28)11-4-5-12-14(7-11)17(9-23)26-27-20(12)29/h2-7,10H,9,23H2,1H3,(H,27,29)
AuxInfo	1/1/N:20,2,3,4,5,7,6,1,21,8,11,13,10,14,9,12,18,15,16,19,17,22,28,23,24,25,27,26,29,30/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHH/rB:;d2;;d4;;s2;;s1;s3s9;s4d6;s8s11;s5;s6d13;d12;d9s15;d10;s14;s13;;s18;t1;d7s17;d8;d18;s15s20s24;s19s25;s21;d19;s16s17;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s27;s28;s28;/rC:-3.9338,.5162,0;-3.3268,3.717,0;-3.6319,2.764,0;;.8679,.5078,0;.8679,-1.5035,0;-2.3433,3.9275,0;-.9697,-2.5014,0;-3.0685,1.0174,0;-2.9646,2.0192,0;0,-1.0057,0;-.8653,-1.5069,0;1.7358,0,0;1.7371,-1.0057,0;-1.7813,-1.1021,0;-2.1478,.6091,0;-1.9799,2.23,0;2.6038,-1.5046,0;2.6012,.5067,0;-3.4459,-1.7434,0;2.6037,-2.5046,0;-4.7991,.015,0;-1.6649,3.1851,0;-1.947,-2.7154,0;3.4748,-1.0035,0;-2.4513,-1.8466,0;3.4735,.0022,0;2.6036,-3.5046,0;2.5985,1.5067,0;-1.4752,1.3585,0;-3.6625,4.0875,0;-4.1209,2.6596,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-2.1909,4.4037,0;-.5971,-2.8348,0;-3.3943,-1.2461,0;-3.4975,-2.2407,0;-3.9433,-1.6918,0;3.1037,-2.5047,0;2.1037,-2.5045,0;3.9064,.2523,0;3.0365,-3.7547,0;2.1705,-3.7545,0;
Duplicates	CHEMBL5185821_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185821_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185821_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185821_p0.sdf