CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196230 (2538995)

Formula C₂₈H₂₇FN₆O₂

MW 498.56

InChIKey LDCMMMSHLZDKRT-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

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 2.93

logP 3.6347

PSA 95.08

MR 145.965

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.91088

PM7_Total_Energy_ev -5976.54735

PM7_Electronic_Energy_ev -57773.98093

PM7_Dipole_Debye 3.86825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 450.78

PM7_COSMO_Volue_cubic_ang 587.88

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.917

PM7_Global_Hardness_ev 3.9585

PM7_Global_Softness_ev 0.2526209422761147

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -0.989625

PM7_Electrophilicity_ev 2.9754278451433622

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

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4Cc5cnc(nc5CC4)N6CCCCC6)F

Canonical_SMILES Fc1ccc(cc1C(=O)N1CCc2c(C1)cnc(n2)N1CCCCC1)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C28H27FN6O2/c29-23-9-8-18(15-25-20-6-2-3-7-21(20)26(36)33-32-25)14-22(23)27(37)35-13-10-24-19(17-35)16-30-28(31-24)34-11-4-1-5-12-34/h2-3,6-9,14,16H,1,4-5,10-13,15,17H2,(H,33,36)/f/h33H

InChI_3D 1S/C28H27FN6O2/c29-23-9-8-18(15-25-20-6-2-3-7-21(20)26(36)33-32-25)14-22(23)27(37)35-13-10-24-19(17-35)16-30-28(31-24)34-11-4-1-5-12-34/h2-3,6-9,14,16H,1,4-5,10-13,15,17H2,(H,33,36)

AuxInfo 1/1/N:22,1,2,23,24,3,4,5,6,21,26,27,25,7,28,8,20,13,12,9,10,11,14,15,17,18,19,16,37,29,30,31,32,33,34,35,36/E:(4,5)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s7;d8;s5d7;s6d11;s12;;s9;s10;s11;s12;s15;;s22;s22;s21;s23;s24;s13s17;s8d16;d15s16;d17;s18s31;s16s26s27;s19s20s25;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;1.7359,-4.0015,0;3.471,-2.9965,0;6.7165,-1.8598,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;6.716,-2.8614,0;2.6036,-2.4989,0;2.6033,-4.5093,0;7.5891,-3.3606,0;8.4526,-1.8548,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;5.8521,-3.3651,0;7.5982,-4.3634,0;11.0508,-.3344,0;11.0595,-1.3344,0;10.1833,.1631,0;6.7266,-4.8691,0;10.192,-1.842,0;9.3157,-.3446,0;2.6037,-1.4989,0;7.5801,-1.3545,0;8.4613,-2.8603,0;3.4748,.0022,0;3.4735,1.0079,0;9.3156,-1.3497,0;5.8535,-4.37,0;2.5985,2.5124,0;4.9917,-5.8724,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;1.3021,-4.2502,0;3.9037,-2.7459,0;6.2829,-1.6109,0;5.3599,-3.4531,0;5.6795,-2.8958,0;8.09,-4.2732,0;7.7713,-4.8324,0;11.2195,.1363,0;11.5438,-.4178,0;11.5513,-1.2437,0;11.2338,-1.803,0;9.86,.5446,0;10.5032,.5474,0;7.0491,-5.2512,0;6.4066,-5.2533,0;10.5163,-2.2225,0;9.8743,-2.2282,0;8.8235,-.4323,0;9.1429,.1246,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;

Duplicates CHEMBL5196230

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196230.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196230.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196230.sdf

Formula	C₂₈H₂₇FN₆O₂
MW	498.56
InChIKey	LDCMMMSHLZDKRT-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
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	2.93
logP	3.6347
PSA	95.08
MR	145.965
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.91088
PM7_Total_Energy_ev	-5976.54735
PM7_Electronic_Energy_ev	-57773.98093
PM7_Dipole_Debye	3.86825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	450.78
PM7_COSMO_Volue_cubic_ang	587.88
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.917
PM7_Global_Hardness_ev	3.9585
PM7_Global_Softness_ev	0.2526209422761147
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-0.989625
PM7_Electrophilicity_ev	2.9754278451433622
OPENEYE_Name	4-[[4-fluoro-3-[2-(1-piperidyl)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-6-carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4Cc5cnc(nc5CC4)N6CCCCC6)F
Canonical_SMILES	Fc1ccc(cc1C(=O)N1CCc2c(C1)cnc(n2)N1CCCCC1)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C28H27FN6O2/c29-23-9-8-18(15-25-20-6-2-3-7-21(20)26(36)33-32-25)14-22(23)27(37)35-13-10-24-19(17-35)16-30-28(31-24)34-11-4-1-5-12-34/h2-3,6-9,14,16H,1,4-5,10-13,15,17H2,(H,33,36)/f/h33H
InChI_3D	1S/C28H27FN6O2/c29-23-9-8-18(15-25-20-6-2-3-7-21(20)26(36)33-32-25)14-22(23)27(37)35-13-10-24-19(17-35)16-30-28(31-24)34-11-4-1-5-12-34/h2-3,6-9,14,16H,1,4-5,10-13,15,17H2,(H,33,36)
AuxInfo	1/1/N:22,1,2,23,24,3,4,5,6,21,26,27,25,7,28,8,20,13,12,9,10,11,14,15,17,18,19,16,37,29,30,31,32,33,34,35,36/E:(4,5)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s7;d8;s5d7;s6d11;s12;;s9;s10;s11;s12;s15;;s22;s22;s21;s23;s24;s13s17;s8d16;d15s16;d17;s18s31;s16s26s27;s19s20s25;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;1.7359,-4.0015,0;3.471,-2.9965,0;6.7165,-1.8598,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;6.716,-2.8614,0;2.6036,-2.4989,0;2.6033,-4.5093,0;7.5891,-3.3606,0;8.4526,-1.8548,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;5.8521,-3.3651,0;7.5982,-4.3634,0;11.0508,-.3344,0;11.0595,-1.3344,0;10.1833,.1631,0;6.7266,-4.8691,0;10.192,-1.842,0;9.3157,-.3446,0;2.6037,-1.4989,0;7.5801,-1.3545,0;8.4613,-2.8603,0;3.4748,.0022,0;3.4735,1.0079,0;9.3156,-1.3497,0;5.8535,-4.37,0;2.5985,2.5124,0;4.9917,-5.8724,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;1.3021,-4.2502,0;3.9037,-2.7459,0;6.2829,-1.6109,0;5.3599,-3.4531,0;5.6795,-2.8958,0;8.09,-4.2732,0;7.7713,-4.8324,0;11.2195,.1363,0;11.5438,-.4178,0;11.5513,-1.2437,0;11.2338,-1.803,0;9.86,.5446,0;10.5032,.5474,0;7.0491,-5.2512,0;6.4066,-5.2533,0;10.5163,-2.2225,0;9.8743,-2.2282,0;8.8235,-.4323,0;9.1429,.1246,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;
Duplicates	CHEMBL5196230
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196230.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196230.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196230.sdf