CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111980_p7 (13097)

Formula C₂₉H₂₉F₃N₃O₃

MW 524.57

InChIKey VUIUYLRWRNMOSS-IEXJUWJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 3

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 2

XLogP3 0

XLogP 5.11

logP 3.7842

PSA 69.84

MR 141.708

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.92948

PM7_Total_Energy_ev -6788.49167

PM7_Electronic_Energy_ev -66151.98934

PM7_Dipole_Debye 9.42049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.874

PM7_LUMO_Energy_ev -3.667

PM7_COSMO_Area_square_ang 466.99

PM7_COSMO_Volue_cubic_ang 606.43

PM7_Electron_Affinity_ev 3.667

PM7_Ionization_Energy_ev 10.874

PM7_Energy_Gap_ev 7.207

PM7_Global_Hardness_ev 3.6035

PM7_Global_Softness_ev 0.2775079783543777

PM7_Chemical_Potential_ev -7.2705

PM7_Electronigativity_ev 7.2705

PM7_Back_Donation_Energy_ev -0.900875

PM7_Electrophilicity_ev 7.334559490772859

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

SMILES c1ccc(c(c1)C[NH2+]CC(C)n2c(=O)c(c(n(c2=O)Cc3c(cccc3F)F)C)c4cccc(c4)OC)F

Canonical_SMILES COc1cccc(c1)c1c(C)n(Cc2c(F)cccc2F)c(=O)n(c1=O)[C@@H](C[NH2+]Cc1ccccc1F)C

InChI 1/C29H28F3N3O3/c1-18(15-33-16-21-8-4-5-11-24(21)30)35-28(36)27(20-9-6-10-22(14-20)38-3)19(2)34(29(35)37)17-23-25(31)12-7-13-26(23)32/h4-14,18,33H,15-17H2,1-3H3/p+1/fC29H29F3N3O3/h33H/q+1

InChI_3D 1S/C29H28F3N3O3/c1-18(15-33-16-21-8-4-5-11-24(21)30)35-28(36)27(20-9-6-10-22(14-20)38-3)19(2)34(29(35)37)17-23-25(31)12-7-13-26(23)32/h4-14,18,33H,15-17H2,1-3H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:24,23,25,1,2,3,4,6,5,7,8,9,10,11,28,27,26,29,20,12,13,15,14,16,17,18,19,21,22,36,37,38,32,30,31,33,34,35/E:(12,13)(25,26)(31,32)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s2;d4;s4;;s5d11;d6;;d7s11;d8s13;s9d14;d10s14;s12;d19;s19;;s20;;;s14;s13;;s24s28;s20s22s26;s21s22s29;s27s28;d21;d22;s15s25;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s32;/rC:8.4456,-2.8791,0;8.4501,-3.8791,0;-2.6003,-.5011,0;.8585,5.5177,0;-1.7328,-.0036,0;7.5802,-2.3779,0;-2.6004,-1.5063,0;7.5803,-4.3831,0;-.0047,5.0127,0;1.7305,5.0177,0;-.8654,-1.5064,0;-.8653,-.5012,0;6.7105,-2.8819,0;.8674,3.5126,0;-1.7329,-2.014,0;6.7061,-3.887,0;-.0046,4.0126,0;1.7394,4.0126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5181,1.8757,0;2.7479,-1.7424,0;-2.5991,-3.514,0;.8674,2.5126,0;5.8451,-2.3807,0;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;5.8409,-4.3884,0;-.8699,3.5113,0;2.6069,3.5152,0;8.8782,-2.6284,0;8.8838,-4.1278,0;-3.033,-.2504,0;.8563,6.0177,0;-1.7328,.4964,0;7.5801,-1.8779,0;-3.0342,-1.755,0;7.5826,-4.8831,0;-.4384,5.2614,0;2.162,5.2703,0;-.4317,-1.7551,0;-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;5.5945,-2.8134,0;6.0957,-1.948,0;4.3651,-.9456,0;3.8639,-1.811,0;3.4997,-.4444,0;4.7292,-2.3122,0;5.2304,-1.4468,0;

Duplicates CHEMBL111980_p7;CHEMBL112461_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111980_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111980_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111980_p7.sdf

Formula	C₂₉H₂₉F₃N₃O₃
MW	524.57
InChIKey	VUIUYLRWRNMOSS-IEXJUWJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	3
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	2
XLogP3	0
XLogP	5.11
logP	3.7842
PSA	69.84
MR	141.708
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.92948
PM7_Total_Energy_ev	-6788.49167
PM7_Electronic_Energy_ev	-66151.98934
PM7_Dipole_Debye	9.42049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.874
PM7_LUMO_Energy_ev	-3.667
PM7_COSMO_Area_square_ang	466.99
PM7_COSMO_Volue_cubic_ang	606.43
PM7_Electron_Affinity_ev	3.667
PM7_Ionization_Energy_ev	10.874
PM7_Energy_Gap_ev	7.207
PM7_Global_Hardness_ev	3.6035
PM7_Global_Softness_ev	0.2775079783543777
PM7_Chemical_Potential_ev	-7.2705
PM7_Electronigativity_ev	7.2705
PM7_Back_Donation_Energy_ev	-0.900875
PM7_Electrophilicity_ev	7.334559490772859
OPENEYE_Name	[(2~{R})-2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-pyrimidin-1-yl]propyl]-[(2-fluorophenyl)methyl]ammonium
SMILES	c1ccc(c(c1)C[NH2+]CC(C)n2c(=O)c(c(n(c2=O)Cc3c(cccc3F)F)C)c4cccc(c4)OC)F
Canonical_SMILES	COc1cccc(c1)c1c(C)n(Cc2c(F)cccc2F)c(=O)n(c1=O)[C@@H](C[NH2+]Cc1ccccc1F)C
InChI	1/C29H28F3N3O3/c1-18(15-33-16-21-8-4-5-11-24(21)30)35-28(36)27(20-9-6-10-22(14-20)38-3)19(2)34(29(35)37)17-23-25(31)12-7-13-26(23)32/h4-14,18,33H,15-17H2,1-3H3/p+1/fC29H29F3N3O3/h33H/q+1
InChI_3D	1S/C29H28F3N3O3/c1-18(15-33-16-21-8-4-5-11-24(21)30)35-28(36)27(20-9-6-10-22(14-20)38-3)19(2)34(29(35)37)17-23-25(31)12-7-13-26(23)32/h4-14,18,33H,15-17H2,1-3H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:24,23,25,1,2,3,4,6,5,7,8,9,10,11,28,27,26,29,20,12,13,15,14,16,17,18,19,21,22,36,37,38,32,30,31,33,34,35/E:(12,13)(25,26)(31,32)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s2;d4;s4;;s5d11;d6;;d7s11;d8s13;s9d14;d10s14;s12;d19;s19;;s20;;;s14;s13;;s24s28;s20s22s26;s21s22s29;s27s28;d21;d22;s15s25;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s32;/rC:8.4456,-2.8791,0;8.4501,-3.8791,0;-2.6003,-.5011,0;.8585,5.5177,0;-1.7328,-.0036,0;7.5802,-2.3779,0;-2.6004,-1.5063,0;7.5803,-4.3831,0;-.0047,5.0127,0;1.7305,5.0177,0;-.8654,-1.5064,0;-.8653,-.5012,0;6.7105,-2.8819,0;.8674,3.5126,0;-1.7329,-2.014,0;6.7061,-3.887,0;-.0046,4.0126,0;1.7394,4.0126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5181,1.8757,0;2.7479,-1.7424,0;-2.5991,-3.514,0;.8674,2.5126,0;5.8451,-2.3807,0;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;5.8409,-4.3884,0;-.8699,3.5113,0;2.6069,3.5152,0;8.8782,-2.6284,0;8.8838,-4.1278,0;-3.033,-.2504,0;.8563,6.0177,0;-1.7328,.4964,0;7.5801,-1.8779,0;-3.0342,-1.755,0;7.5826,-4.8831,0;-.4384,5.2614,0;2.162,5.2703,0;-.4317,-1.7551,0;-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;5.5945,-2.8134,0;6.0957,-1.948,0;4.3651,-.9456,0;3.8639,-1.811,0;3.4997,-.4444,0;4.7292,-2.3122,0;5.2304,-1.4468,0;
Duplicates	CHEMBL111980_p7;CHEMBL112461_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111980_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111980_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111980_p7.sdf