CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112188_p7 (13344)

Formula C₂₇H₃₂F₂N₃O₃

MW 484.57

InChIKey FZFSCDONZGYLTG-RCORLCBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 3.3875

PSA 69.84

MR 134.377

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.94639

PM7_Total_Energy_ev -6118.34571

PM7_Electronic_Energy_ev -57035.39756

PM7_Dipole_Debye 14.02956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.714

PM7_LUMO_Energy_ev -3.262

PM7_COSMO_Area_square_ang 479.71

PM7_COSMO_Volue_cubic_ang 583.63

PM7_Electron_Affinity_ev 3.262

PM7_Ionization_Energy_ev 10.714

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -6.988

PM7_Electronigativity_ev 6.988

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 6.5528910359634995

OPENEYE_Name cyclopentyl-[(2~{R})-2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-pyrimidin-1-yl]propyl]ammonium

SMILES c1cc(cc(c1)OC)c2c(n(c(=O)n(c2=O)C(C)C[NH2+]C3CCCC3)Cc4c(cccc4F)F)C

Canonical_SMILES COc1cccc(c1)c1c(=O)n([C@@H](C[NH2+]C2CCCC2)C)c(=O)n(c1C)Cc1c(F)cccc1F

InChI 1/C27H31F2N3O3/c1-17(15-30-20-9-4-5-10-20)32-26(33)25(19-8-6-11-21(14-19)35-3)18(2)31(27(32)34)16-22-23(28)12-7-13-24(22)29/h6-8,11-14,17,20,30H,4-5,9-10,15-16H2,1-3H3/p+1/fC27H32F2N3O3/h30H/q+1

InChI_3D 1S/C27H31F2N3O3/c1-17(15-30-20-9-4-5-10-20)32-26(33)25(19-8-6-11-21(14-19)35-3)18(2)31(27(32)34)16-22-23(28)12-7-13-24(22)29/h6-8,11-14,17,20,30H,4-5,9-10,15-16H2,1-3H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:23,22,24,17,18,1,2,3,19,20,4,5,6,7,26,25,27,14,8,21,10,9,11,12,13,15,16,34,35,30,28,29,31,32,33/E:(4,5)(9,10)(12,13)(23,24)(28,29)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;;d4s7;s5d9;d6s9;s8;d13;s13;;;s17;s17;s18;s19s20;s14;;;s9;;s23s26;s14s16s25;s15s16s27;s21s26;d15;d16;s10s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s30;s30;/rC:-2.6003,-.5011,0;.8585,5.5177,0;-1.7328,-.0036,0;-2.6004,-1.5063,0;-.0047,5.0127,0;1.7305,5.0177,0;-.8654,-1.5064,0;-.8653,-.5012,0;.8674,3.5126,0;-1.7329,-2.014,0;-.0046,4.0126,0;1.7394,4.0126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;6.4916,-4.3742,0;7.4451,-4.0676,0;5.9036,-3.5636,0;7.4462,-3.0631,0;6.4941,-2.7566,0;-1.5181,1.8757,0;2.7479,-1.7424,0;-2.5991,-3.514,0;.8674,2.5126,0;4.1145,-1.3783,0;3.2491,-.8771,0;.8674,1.5126,0;1.7348,0,0;4.9798,-1.8795,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.733,-3.014,0;-.8699,3.5113,0;2.6069,3.5152,0;-3.033,-.2504,0;.8563,6.0177,0;-1.7328,.4964,0;-3.0342,-1.755,0;-.4384,5.2614,0;2.162,5.2703,0;-.4317,-1.7551,0;6.6939,-4.8314,0;6.0582,-4.6236,0;7.9425,-4.0162,0;7.5479,-4.5569,0;5.5315,-3.8976,0;5.5328,-3.2281,0;7.5495,-2.5739,0;7.9435,-3.1153,0;6.6972,-2.2997,0;-1.7668,1.442,0;-1.2693,2.3095,0;-1.9518,2.1245,0;3.1806,-1.993,0;2.3153,-1.4918,0;2.4973,-2.1751,0;-2.849,-3.0809,0;-2.3491,-3.947,0;-3.0321,-3.7639,0;1.3674,2.5126,0;.3674,2.5126,0;4.3651,-.9456,0;3.8639,-1.811,0;3.4997,-.4444,0;4.7292,-2.3122,0;5.2304,-1.4468,0;

Duplicates CHEMBL112188_p7;CHEMBL112881_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112188_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112188_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112188_p7.sdf

Formula	C₂₇H₃₂F₂N₃O₃
MW	484.57
InChIKey	FZFSCDONZGYLTG-RCORLCBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	3.3875
PSA	69.84
MR	134.377
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.94639
PM7_Total_Energy_ev	-6118.34571
PM7_Electronic_Energy_ev	-57035.39756
PM7_Dipole_Debye	14.02956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.714
PM7_LUMO_Energy_ev	-3.262
PM7_COSMO_Area_square_ang	479.71
PM7_COSMO_Volue_cubic_ang	583.63
PM7_Electron_Affinity_ev	3.262
PM7_Ionization_Energy_ev	10.714
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-6.988
PM7_Electronigativity_ev	6.988
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	6.5528910359634995
OPENEYE_Name	cyclopentyl-[(2~{R})-2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-pyrimidin-1-yl]propyl]ammonium
SMILES	c1cc(cc(c1)OC)c2c(n(c(=O)n(c2=O)C(C)C[NH2+]C3CCCC3)Cc4c(cccc4F)F)C
Canonical_SMILES	COc1cccc(c1)c1c(=O)n([C@@H](C[NH2+]C2CCCC2)C)c(=O)n(c1C)Cc1c(F)cccc1F
InChI	1/C27H31F2N3O3/c1-17(15-30-20-9-4-5-10-20)32-26(33)25(19-8-6-11-21(14-19)35-3)18(2)31(27(32)34)16-22-23(28)12-7-13-24(22)29/h6-8,11-14,17,20,30H,4-5,9-10,15-16H2,1-3H3/p+1/fC27H32F2N3O3/h30H/q+1
InChI_3D	1S/C27H31F2N3O3/c1-17(15-30-20-9-4-5-10-20)32-26(33)25(19-8-6-11-21(14-19)35-3)18(2)31(27(32)34)16-22-23(28)12-7-13-24(22)29/h6-8,11-14,17,20,30H,4-5,9-10,15-16H2,1-3H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:23,22,24,17,18,1,2,3,19,20,4,5,6,7,26,25,27,14,8,21,10,9,11,12,13,15,16,34,35,30,28,29,31,32,33/E:(4,5)(9,10)(12,13)(23,24)(28,29)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;;d4s7;s5d9;d6s9;s8;d13;s13;;;s17;s17;s18;s19s20;s14;;;s9;;s23s26;s14s16s25;s15s16s27;s21s26;d15;d16;s10s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s30;s30;/rC:-2.6003,-.5011,0;.8585,5.5177,0;-1.7328,-.0036,0;-2.6004,-1.5063,0;-.0047,5.0127,0;1.7305,5.0177,0;-.8654,-1.5064,0;-.8653,-.5012,0;.8674,3.5126,0;-1.7329,-2.014,0;-.0046,4.0126,0;1.7394,4.0126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;6.4916,-4.3742,0;7.4451,-4.0676,0;5.9036,-3.5636,0;7.4462,-3.0631,0;6.4941,-2.7566,0;-1.5181,1.8757,0;2.7479,-1.7424,0;-2.5991,-3.514,0;.8674,2.5126,0;4.1145,-1.3783,0;3.2491,-.8771,0;.8674,1.5126,0;1.7348,0,0;4.9798,-1.8795,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.733,-3.014,0;-.8699,3.5113,0;2.6069,3.5152,0;-3.033,-.2504,0;.8563,6.0177,0;-1.7328,.4964,0;-3.0342,-1.755,0;-.4384,5.2614,0;2.162,5.2703,0;-.4317,-1.7551,0;6.6939,-4.8314,0;6.0582,-4.6236,0;7.9425,-4.0162,0;7.5479,-4.5569,0;5.5315,-3.8976,0;5.5328,-3.2281,0;7.5495,-2.5739,0;7.9435,-3.1153,0;6.6972,-2.2997,0;-1.7668,1.442,0;-1.2693,2.3095,0;-1.9518,2.1245,0;3.1806,-1.993,0;2.3153,-1.4918,0;2.4973,-2.1751,0;-2.849,-3.0809,0;-2.3491,-3.947,0;-3.0321,-3.7639,0;1.3674,2.5126,0;.3674,2.5126,0;4.3651,-.9456,0;3.8639,-1.811,0;3.4997,-.4444,0;4.7292,-2.3122,0;5.2304,-1.4468,0;
Duplicates	CHEMBL112188_p7;CHEMBL112881_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112188_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112188_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112188_p7.sdf