CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187230 (2529126)

Formula C₃₀H₂₉FN₆O₃

MW 540.6

InChIKey DHPUYPJPYZUNAH-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.82

logP 4.5953

PSA 114.93

MR 153.754

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.83557

PM7_Total_Energy_ev -6543.64999

PM7_Electronic_Energy_ev -62220.78149

PM7_Dipole_Debye 6.09044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.913

PM7_LUMO_Energy_ev -1.229

PM7_COSMO_Area_square_ang 534.44

PM7_COSMO_Volue_cubic_ang 621.57

PM7_Electron_Affinity_ev 1.229

PM7_Ionization_Energy_ev 7.913

PM7_Energy_Gap_ev 6.684

PM7_Global_Hardness_ev 3.342

PM7_Global_Softness_ev 0.2992220227408737

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -0.8355

PM7_Electrophilicity_ev 3.125978605625374

OPENEYE_Name 6-~{tert}-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-2-pyridyl)amino]-6-oxo-3-pyridyl]-2-pyridyl]phthalazin-1-one

SMILES c1cc(ncc1C)Nc2cc(cn(c2=O)C)c3ccnc(c3CO)n4c(=O)c5c(cc(cc5F)C(C)(C)C)cn4

Canonical_SMILES OCc1c(ccnc1n1ncc2c(c1=O)c(F)cc(c2)C(C)(C)C)c1cn(C)c(=O)c(c1)Nc1ccc(cn1)C

InChI 1/C30H29FN6O3/c1-17-6-7-25(33-13-17)35-24-11-19(15-36(5)28(24)39)21-8-9-32-27(22(21)16-38)37-29(40)26-18(14-34-37)10-20(12-23(26)31)30(2,3)4/h6-15,38H,16H2,1-5H3,(H,33,35)/f/h35H

InChI_3D 1S/C30H29FN6O3/c1-17-6-7-25(33-13-17)35-24-11-19(15-36(5)28(24)39)21-8-9-32-27(22(21)16-38)37-29(40)26-18(14-34-37)10-20(12-23(26)31)30(2,3)4/h6-15,38H,16H2,1-5H3,(H,33,35)

AuxInfo 1/1/N:24,25,26,27,28,1,2,3,6,4,18,5,7,17,19,29,11,9,20,12,8,13,14,22,16,10,15,23,21,30,40,31,32,33,36,35,34,39,38,37/E:(2,3,4)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s3;d4;s9;s1d7;s4d5;d8;s5d10;s13;s2;s9;;;s8s18d19;s10;d18;s22;s11;;;;;s13;s12s25s26s27;s6d15;s7d16;d17;s15s21s33;s19s23s28;s16s22;d21;d23;s29;s14;s1;s2;s3;s4;s5;s6;s7;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s36;s39;/rC:12.1414,-.0008,0;11.2752,.499,0;6.0801,1.4977,0;.8679,-1.5035,0;;5.2109,2.0027,0;11.2785,-1.5062,0;6.0745,.4977,0;1.7371,-1.0057,0;1.7358,0,0;12.1474,-1.0008,0;0,-1.0057,0;5.2086,-.0025,0;.8679,.5078,0;4.3394,.5024,0;10.4062,-.0064,0;2.6038,-1.5046,0;7.8073,.4918,0;6.938,-1.0098,0;6.9392,-.0046,0;2.6012,.5067,0;8.6742,-.0067,0;8.673,-1.0119,0;13.0158,-1.4968,0;-2.3796,-2.3841,0;-1.0131,-2.7482,0;-2.0155,-1.0175,0;7.8036,-2.5186,0;5.2064,-1.7525,0;-1.5143,-1.8829,0;4.3362,1.5076,0;10.4035,-1.0115,0;3.4748,-1.0035,0;3.4735,.0022,0;7.8048,-1.5186,0;9.5401,.4934,0;2.5985,1.5067,0;9.5398,-1.5105,0;5.2052,-2.7525,0;.8679,1.5078,0;12.5736,.2506,0;11.2743,.999,0;6.5141,1.7459,0;.8677,-2.0035,0;-.4337,.2487,0;5.2137,2.5026,0;11.2816,-2.0061,0;2.6037,-2.0046,0;7.8079,.9918,0;6.5039,-1.258,0;12.7678,-1.931,0;13.2638,-1.0626,0;13.4499,-1.7448,0;-2.6302,-1.9514,0;-2.8123,-2.6347,0;-2.129,-2.8167,0;-.5804,-2.4976,0;-1.4457,-2.9988,0;-.7625,-3.1808,0;-2.4482,-1.2682,0;-1.5829,-.7669,0;-2.2661,-.5849,0;7.3036,-2.518,0;8.3036,-2.5192,0;7.803,-3.0186,0;5.7064,-1.7531,0;4.7064,-1.7519,0;9.54,.9934,0;5.6379,-3.003,0;

Duplicates CHEMBL5187230

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187230.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187230.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187230.sdf

Formula	C₃₀H₂₉FN₆O₃
MW	540.6
InChIKey	DHPUYPJPYZUNAH-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.82
logP	4.5953
PSA	114.93
MR	153.754
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.83557
PM7_Total_Energy_ev	-6543.64999
PM7_Electronic_Energy_ev	-62220.78149
PM7_Dipole_Debye	6.09044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.913
PM7_LUMO_Energy_ev	-1.229
PM7_COSMO_Area_square_ang	534.44
PM7_COSMO_Volue_cubic_ang	621.57
PM7_Electron_Affinity_ev	1.229
PM7_Ionization_Energy_ev	7.913
PM7_Energy_Gap_ev	6.684
PM7_Global_Hardness_ev	3.342
PM7_Global_Softness_ev	0.2992220227408737
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-0.8355
PM7_Electrophilicity_ev	3.125978605625374
OPENEYE_Name	6-~{tert}-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-2-pyridyl)amino]-6-oxo-3-pyridyl]-2-pyridyl]phthalazin-1-one
SMILES	c1cc(ncc1C)Nc2cc(cn(c2=O)C)c3ccnc(c3CO)n4c(=O)c5c(cc(cc5F)C(C)(C)C)cn4
Canonical_SMILES	OCc1c(ccnc1n1ncc2c(c1=O)c(F)cc(c2)C(C)(C)C)c1cn(C)c(=O)c(c1)Nc1ccc(cn1)C
InChI	1/C30H29FN6O3/c1-17-6-7-25(33-13-17)35-24-11-19(15-36(5)28(24)39)21-8-9-32-27(22(21)16-38)37-29(40)26-18(14-34-37)10-20(12-23(26)31)30(2,3)4/h6-15,38H,16H2,1-5H3,(H,33,35)/f/h35H
InChI_3D	1S/C30H29FN6O3/c1-17-6-7-25(33-13-17)35-24-11-19(15-36(5)28(24)39)21-8-9-32-27(22(21)16-38)37-29(40)26-18(14-34-37)10-20(12-23(26)31)30(2,3)4/h6-15,38H,16H2,1-5H3,(H,33,35)
AuxInfo	1/1/N:24,25,26,27,28,1,2,3,6,4,18,5,7,17,19,29,11,9,20,12,8,13,14,22,16,10,15,23,21,30,40,31,32,33,36,35,34,39,38,37/E:(2,3,4)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s3;d4;s9;s1d7;s4d5;d8;s5d10;s13;s2;s9;;;s8s18d19;s10;d18;s22;s11;;;;;s13;s12s25s26s27;s6d15;s7d16;d17;s15s21s33;s19s23s28;s16s22;d21;d23;s29;s14;s1;s2;s3;s4;s5;s6;s7;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s36;s39;/rC:12.1414,-.0008,0;11.2752,.499,0;6.0801,1.4977,0;.8679,-1.5035,0;;5.2109,2.0027,0;11.2785,-1.5062,0;6.0745,.4977,0;1.7371,-1.0057,0;1.7358,0,0;12.1474,-1.0008,0;0,-1.0057,0;5.2086,-.0025,0;.8679,.5078,0;4.3394,.5024,0;10.4062,-.0064,0;2.6038,-1.5046,0;7.8073,.4918,0;6.938,-1.0098,0;6.9392,-.0046,0;2.6012,.5067,0;8.6742,-.0067,0;8.673,-1.0119,0;13.0158,-1.4968,0;-2.3796,-2.3841,0;-1.0131,-2.7482,0;-2.0155,-1.0175,0;7.8036,-2.5186,0;5.2064,-1.7525,0;-1.5143,-1.8829,0;4.3362,1.5076,0;10.4035,-1.0115,0;3.4748,-1.0035,0;3.4735,.0022,0;7.8048,-1.5186,0;9.5401,.4934,0;2.5985,1.5067,0;9.5398,-1.5105,0;5.2052,-2.7525,0;.8679,1.5078,0;12.5736,.2506,0;11.2743,.999,0;6.5141,1.7459,0;.8677,-2.0035,0;-.4337,.2487,0;5.2137,2.5026,0;11.2816,-2.0061,0;2.6037,-2.0046,0;7.8079,.9918,0;6.5039,-1.258,0;12.7678,-1.931,0;13.2638,-1.0626,0;13.4499,-1.7448,0;-2.6302,-1.9514,0;-2.8123,-2.6347,0;-2.129,-2.8167,0;-.5804,-2.4976,0;-1.4457,-2.9988,0;-.7625,-3.1808,0;-2.4482,-1.2682,0;-1.5829,-.7669,0;-2.2661,-.5849,0;7.3036,-2.518,0;8.3036,-2.5192,0;7.803,-3.0186,0;5.7064,-1.7531,0;4.7064,-1.7519,0;9.54,.9934,0;5.6379,-3.003,0;
Duplicates	CHEMBL5187230
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187230.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187230.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187230.sdf