CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188280 (2530249)

Formula C₂₇H₂₇FN₆O₂

MW 486.55

InChIKey UYSZTBXZTSMXGS-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.4256

PSA 95.08

MR 140.337

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.63981

PM7_Total_Energy_ev -5853.75869

PM7_Electronic_Energy_ev -56385.97952

PM7_Dipole_Debye 4.0934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 443.2

PM7_COSMO_Volue_cubic_ang 584.5

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 2.9283292767732965

OPENEYE_Name 4-[[3-[2-(diethylamino)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-fluoro-phenyl]methyl]-2~{H}-phthalazin-1-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4Cc5cnc(nc5CC4)N(CC)CC)F

Canonical_SMILES CCN(c1ncc2c(n1)CCN(C2)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2)CC

InChI 1/C27H27FN6O2/c1-3-33(4-2)27-29-15-18-16-34(12-11-23(18)30-27)26(36)21-13-17(9-10-22(21)28)14-24-19-7-5-6-8-20(19)25(35)32-31-24/h5-10,13,15H,3-4,11-12,14,16H2,1-2H3,(H,32,35)/f/h32H

InChI_3D 1S/C27H27FN6O2/c1-3-33(4-2)27-29-15-18-16-34(12-11-23(18)30-27)26(36)21-13-17(9-10-22(21)28)14-24-19-7-5-6-8-20(19)25(35)32-31-24/h5-10,13,15H,3-4,11-12,14,16H2,1-2H3,(H,32,35)

AuxInfo 1/1/N:23,24,26,27,1,2,3,4,5,6,21,22,7,25,8,20,13,12,9,10,11,14,15,17,18,19,16,36,28,29,30,31,33,32,34,35/E:(1,2)(3,4)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s7;d8;s5d7;s6d11;s12;;s9;s10;s11;s12;s15;s21;;;s13s17;s23;s24;s8d16;d15s16;d17;s18s30;s19s20s22;s16s26s27;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;3.4709,-4.0017,0;1.736,-2.9963,0;-1.5093,-1.8588,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-1.509,-2.8604,0;2.6036,-2.4989,0;2.6033,-4.5093,0;-2.3822,-3.3594,0;-3.2453,-1.8534,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-.6452,-3.3643,0;-2.3915,-4.3622,0;-1.52,-4.8681,0;-4.0961,.6518,0;-5.8463,-2.3376,0;2.6037,-1.4989,0;-4.1022,-.3481,0;-4.9773,-1.8428,0;-2.3727,-1.3533,0;-3.2543,-2.8589,0;3.4748,.0022,0;3.4735,1.0079,0;-.6468,-4.3692,0;-4.1082,-1.3481,0;2.5985,2.5124,0;.2146,-5.8718,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-1.0755,-1.61,0;-.153,-3.4524,0;-.4725,-2.8951,0;-2.8833,-4.2719,0;-2.5647,-4.8312,0;-1.8426,-5.2501,0;-1.2001,-5.2524,0;-3.5961,.6488,0;-4.5961,.6549,0;-4.0931,1.1518,0;-6.0937,-1.9031,0;-5.599,-2.7721,0;-6.2809,-2.5849,0;2.1037,-1.4988,0;3.1037,-1.499,0;-4.6022,-.3451,0;-3.6022,-.3512,0;-4.7299,-2.2774,0;-5.2247,-1.4083,0;3.9064,1.258,0;

Duplicates CHEMBL5188280

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188280.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188280.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188280.sdf

Formula	C₂₇H₂₇FN₆O₂
MW	486.55
InChIKey	UYSZTBXZTSMXGS-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.4256
PSA	95.08
MR	140.337
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.63981
PM7_Total_Energy_ev	-5853.75869
PM7_Electronic_Energy_ev	-56385.97952
PM7_Dipole_Debye	4.0934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	443.2
PM7_COSMO_Volue_cubic_ang	584.5
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	2.9283292767732965
OPENEYE_Name	4-[[3-[2-(diethylamino)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-fluoro-phenyl]methyl]-2~{H}-phthalazin-1-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4Cc5cnc(nc5CC4)N(CC)CC)F
Canonical_SMILES	CCN(c1ncc2c(n1)CCN(C2)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2)CC
InChI	1/C27H27FN6O2/c1-3-33(4-2)27-29-15-18-16-34(12-11-23(18)30-27)26(36)21-13-17(9-10-22(21)28)14-24-19-7-5-6-8-20(19)25(35)32-31-24/h5-10,13,15H,3-4,11-12,14,16H2,1-2H3,(H,32,35)/f/h32H
InChI_3D	1S/C27H27FN6O2/c1-3-33(4-2)27-29-15-18-16-34(12-11-23(18)30-27)26(36)21-13-17(9-10-22(21)28)14-24-19-7-5-6-8-20(19)25(35)32-31-24/h5-10,13,15H,3-4,11-12,14,16H2,1-2H3,(H,32,35)
AuxInfo	1/1/N:23,24,26,27,1,2,3,4,5,6,21,22,7,25,8,20,13,12,9,10,11,14,15,17,18,19,16,36,28,29,30,31,33,32,34,35/E:(1,2)(3,4)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s7;d8;s5d7;s6d11;s12;;s9;s10;s11;s12;s15;s21;;;s13s17;s23;s24;s8d16;d15s16;d17;s18s30;s19s20s22;s16s26s27;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.471,-2.9965,0;3.4709,-4.0017,0;1.736,-2.9963,0;-1.5093,-1.8588,0;1.7371,0,0;1.7358,1.0057,0;1.7359,-4.0015,0;-1.509,-2.8604,0;2.6036,-2.4989,0;2.6033,-4.5093,0;-2.3822,-3.3594,0;-3.2453,-1.8534,0;2.6038,-.4989,0;2.6012,1.5124,0;.2177,-4.8718,0;-.6452,-3.3643,0;-2.3915,-4.3622,0;-1.52,-4.8681,0;-4.0961,.6518,0;-5.8463,-2.3376,0;2.6037,-1.4989,0;-4.1022,-.3481,0;-4.9773,-1.8428,0;-2.3727,-1.3533,0;-3.2543,-2.8589,0;3.4748,.0022,0;3.4735,1.0079,0;-.6468,-4.3692,0;-4.1082,-1.3481,0;2.5985,2.5124,0;.2146,-5.8718,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9037,-2.7459,0;3.9046,-4.2505,0;1.3034,-2.7456,0;-1.0755,-1.61,0;-.153,-3.4524,0;-.4725,-2.8951,0;-2.8833,-4.2719,0;-2.5647,-4.8312,0;-1.8426,-5.2501,0;-1.2001,-5.2524,0;-3.5961,.6488,0;-4.5961,.6549,0;-4.0931,1.1518,0;-6.0937,-1.9031,0;-5.599,-2.7721,0;-6.2809,-2.5849,0;2.1037,-1.4988,0;3.1037,-1.499,0;-4.6022,-.3451,0;-3.6022,-.3512,0;-4.7299,-2.2774,0;-5.2247,-1.4083,0;3.9064,1.258,0;
Duplicates	CHEMBL5188280
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188280.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188280.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188280.sdf