CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185752_p7 (2527551)

Formula C₂₂H₂₁ClFN₄O₃

MW 443.89

InChIKey NMYSTDVPIGPHGZ-SLFJZPCHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 4.0114

PSA 85.62

MR 119.537

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.81436

PM7_Total_Energy_ev -5340.40959

PM7_Electronic_Energy_ev -44165.35762

PM7_Dipole_Debye 13.11865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.796

PM7_LUMO_Energy_ev -6.177

PM7_COSMO_Area_square_ang 417.59

PM7_COSMO_Volue_cubic_ang 491.58

PM7_Electron_Affinity_ev 6.177

PM7_Ionization_Energy_ev 11.796

PM7_Energy_Gap_ev 5.619

PM7_Global_Hardness_ev 2.8095

PM7_Global_Softness_ev 0.3559352197899982

PM7_Chemical_Potential_ev -8.9865

PM7_Electronigativity_ev 8.9865

PM7_Back_Donation_Energy_ev -0.702375

PM7_Electrophilicity_ev 14.372162706887346

OPENEYE_Name 3-chloro-4-[(7~{R})-4-(2-cyclopentyl-4-fluoro-phenoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-7-yl]pyrrole-2,5-dione

SMILES c1cc(cc(c1Oc2c3c(ncn2)C[NH+](CC3)C4=C(C(=O)NC4=O)Cl)C5CCCC5)F

Canonical_SMILES Fc1ccc(c(c1)C1CCCC1)Oc1ncnc2c1CC[NH+](C2)C1=C(Cl)C(=O)NC1=O

InChI 1/C22H20ClFN4O3/c23-18-19(21(30)27-20(18)29)28-8-7-14-16(10-28)25-11-26-22(14)31-17-6-5-13(24)9-15(17)12-3-1-2-4-12/h5-6,9,11-12H,1-4,7-8,10H2,(H,27,29,30)/p+1/fC22H21ClFN4O3/h27-28H/q+1

InChI_3D 1S/C22H20ClFN4O3/c23-18-19(21(30)27-20(18)29)28-8-7-14-16(10-28)25-11-26-22(14)31-17-6-5-13(24)9-15(17)12-3-1-2-4-12/h5-6,9,11-12H,1-4,7-8,10H2,(H,27,29,30)/p+1

AuxInfo 1/1/N:17,18,19,20,2,1,15,21,3,16,4,22,8,6,5,9,7,12,11,14,13,10,31,30,23,24,25,26,28,27,29/E:(1,2)(3,4)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s1d5;s2d3;d6;s6;;d11;s11;s12;s6;s9;;s17;s17;s18;s15;s5s19s20;d4s9;s4d10;s13s14;s11s16s21;d13;d14;s7s10;s8;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:-.863,-1.4947,0;-1.7337,-1.997,0;-.8667,-3.4999,0;0,1.0057,0;.004,-2.9975,0;1.7371,0,0;.0014,-1.9975,0;-1.74,-3.0022,0;1.7358,1.0057,0;.8679,-.4978,0;4.0722,2.6523,0;5.0345,2.9296,0;3.5141,3.4821,0;5.0706,3.9305,0;2.6038,-.4989,0;2.6012,1.5124,0;1.522,-5.4885,0;2.4748,-5.1794,0;.932,-4.6793,0;2.4734,-4.175,0;3.4748,.0022,0;1.5205,-3.8708,0;.8679,1.5135,0;;4.1263,4.2733,0;3.4735,1.0079,0;2.5147,3.5153,0;5.8998,4.4895,0;.8676,-1.4978,0;-2.6062,-3.5019,0;5.8225,2.3139,0;-.8622,-.9947,0;-2.1659,-1.7456,0;-.8654,-3.9999,0;-.4337,1.2544,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;1.7255,-5.9452,0;1.0892,-5.7389,0;2.972,-5.1268,0;2.5788,-5.6685,0;.5607,-5.0142,0;.5604,-4.3448,0;2.5754,-3.6855,0;2.9708,-4.2259,0;3.9672,.0892,0;3.6455,-.4677,0;1.7224,-3.4134,0;3.9872,4.7535,0;3.966,.9214,0;

Duplicates CHEMBL5185752_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185752_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185752_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185752_p7.sdf

Formula	C₂₂H₂₁ClFN₄O₃
MW	443.89
InChIKey	NMYSTDVPIGPHGZ-SLFJZPCHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	4.0114
PSA	85.62
MR	119.537
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.81436
PM7_Total_Energy_ev	-5340.40959
PM7_Electronic_Energy_ev	-44165.35762
PM7_Dipole_Debye	13.11865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.796
PM7_LUMO_Energy_ev	-6.177
PM7_COSMO_Area_square_ang	417.59
PM7_COSMO_Volue_cubic_ang	491.58
PM7_Electron_Affinity_ev	6.177
PM7_Ionization_Energy_ev	11.796
PM7_Energy_Gap_ev	5.619
PM7_Global_Hardness_ev	2.8095
PM7_Global_Softness_ev	0.3559352197899982
PM7_Chemical_Potential_ev	-8.9865
PM7_Electronigativity_ev	8.9865
PM7_Back_Donation_Energy_ev	-0.702375
PM7_Electrophilicity_ev	14.372162706887346
OPENEYE_Name	3-chloro-4-[(7~{R})-4-(2-cyclopentyl-4-fluoro-phenoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-7-yl]pyrrole-2,5-dione
SMILES	c1cc(cc(c1Oc2c3c(ncn2)C[NH+](CC3)C4=C(C(=O)NC4=O)Cl)C5CCCC5)F
Canonical_SMILES	Fc1ccc(c(c1)C1CCCC1)Oc1ncnc2c1CC[NH+](C2)C1=C(Cl)C(=O)NC1=O
InChI	1/C22H20ClFN4O3/c23-18-19(21(30)27-20(18)29)28-8-7-14-16(10-28)25-11-26-22(14)31-17-6-5-13(24)9-15(17)12-3-1-2-4-12/h5-6,9,11-12H,1-4,7-8,10H2,(H,27,29,30)/p+1/fC22H21ClFN4O3/h27-28H/q+1
InChI_3D	1S/C22H20ClFN4O3/c23-18-19(21(30)27-20(18)29)28-8-7-14-16(10-28)25-11-26-22(14)31-17-6-5-13(24)9-15(17)12-3-1-2-4-12/h5-6,9,11-12H,1-4,7-8,10H2,(H,27,29,30)/p+1
AuxInfo	1/1/N:17,18,19,20,2,1,15,21,3,16,4,22,8,6,5,9,7,12,11,14,13,10,31,30,23,24,25,26,28,27,29/E:(1,2)(3,4)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s1d5;s2d3;d6;s6;;d11;s11;s12;s6;s9;;s17;s17;s18;s15;s5s19s20;d4s9;s4d10;s13s14;s11s16s21;d13;d14;s7s10;s8;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:-.863,-1.4947,0;-1.7337,-1.997,0;-.8667,-3.4999,0;0,1.0057,0;.004,-2.9975,0;1.7371,0,0;.0014,-1.9975,0;-1.74,-3.0022,0;1.7358,1.0057,0;.8679,-.4978,0;4.0722,2.6523,0;5.0345,2.9296,0;3.5141,3.4821,0;5.0706,3.9305,0;2.6038,-.4989,0;2.6012,1.5124,0;1.522,-5.4885,0;2.4748,-5.1794,0;.932,-4.6793,0;2.4734,-4.175,0;3.4748,.0022,0;1.5205,-3.8708,0;.8679,1.5135,0;;4.1263,4.2733,0;3.4735,1.0079,0;2.5147,3.5153,0;5.8998,4.4895,0;.8676,-1.4978,0;-2.6062,-3.5019,0;5.8225,2.3139,0;-.8622,-.9947,0;-2.1659,-1.7456,0;-.8654,-3.9999,0;-.4337,1.2544,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;1.7255,-5.9452,0;1.0892,-5.7389,0;2.972,-5.1268,0;2.5788,-5.6685,0;.5607,-5.0142,0;.5604,-4.3448,0;2.5754,-3.6855,0;2.9708,-4.2259,0;3.9672,.0892,0;3.6455,-.4677,0;1.7224,-3.4134,0;3.9872,4.7535,0;3.966,.9214,0;
Duplicates	CHEMBL5185752_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185752_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185752_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185752_p7.sdf