CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185821_p7 (2527624)

Formula C₂₁H₁₆N₇OS

MW 414.46

InChIKey MQFZBJABKKYABO-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 1.73

logP 2.21388

PSA 156.13

MR 117.107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 284.39862

PM7_Total_Energy_ev -4561.82547

PM7_Electronic_Energy_ev -39406.3163

PM7_Dipole_Debye 13.65963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.796

PM7_LUMO_Energy_ev -4.278

PM7_COSMO_Area_square_ang 377.34

PM7_COSMO_Volue_cubic_ang 456.69

PM7_Electron_Affinity_ev 4.278

PM7_Ionization_Energy_ev 11.796

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -8.037

PM7_Electronigativity_ev 8.037

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 8.59182881085395

OPENEYE_Name [7-[5-(3-cyanothieno[2,3-b]pyridin-2-yl)-1-methyl-pyrazol-4-yl]-4-oxo-3~{H}-phthalazin-1-yl]methylammonium

SMILES C(#N)c1c2cccnc2sc1c3c(cnn3C)c4ccc5c(c4)c(n[nH]c5=O)C[NH3+]

Canonical_SMILES N#Cc1c2cccnc2sc1c1n(C)ncc1c1ccc2c(c1)c(C[NH3+])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)/p+1/fC21H16N7OS/h23,27H/q+1

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)/p+1

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:46nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OSHHHHHHHHHHHHHHHH/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;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;3.1036,-3.5047,0;2.1036,-3.5045,0;2.6035,-4.0046,0;

Duplicates CHEMBL5185821_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185821_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185821_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185821_p7.sdf

Formula	C₂₁H₁₆N₇OS
MW	414.46
InChIKey	MQFZBJABKKYABO-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	1.73
logP	2.21388
PSA	156.13
MR	117.107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	284.39862
PM7_Total_Energy_ev	-4561.82547
PM7_Electronic_Energy_ev	-39406.3163
PM7_Dipole_Debye	13.65963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.796
PM7_LUMO_Energy_ev	-4.278
PM7_COSMO_Area_square_ang	377.34
PM7_COSMO_Volue_cubic_ang	456.69
PM7_Electron_Affinity_ev	4.278
PM7_Ionization_Energy_ev	11.796
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-8.037
PM7_Electronigativity_ev	8.037
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	8.59182881085395
OPENEYE_Name	[7-[5-(3-cyanothieno[2,3-b]pyridin-2-yl)-1-methyl-pyrazol-4-yl]-4-oxo-3~{H}-phthalazin-1-yl]methylammonium
SMILES	C(#N)c1c2cccnc2sc1c3c(cnn3C)c4ccc5c(c4)c(n[nH]c5=O)C[NH3+]
Canonical_SMILES	N#Cc1c2cccnc2sc1c1n(C)ncc1c1ccc2c(c1)c(C[NH3+])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)/p+1/fC21H16N7OS/h23,27H/q+1
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)/p+1
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:46nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OSHHHHHHHHHHHHHHHH/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;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;3.1036,-3.5047,0;2.1036,-3.5045,0;2.6035,-4.0046,0;
Duplicates	CHEMBL5185821_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185821_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185821_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185821_p7.sdf