CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111933_p7 (13042)

Formula C₂₉H₂₉F₃N₃O₃

MW 524.57

InChIKey BNVVTOQKKGNWTP-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 -52.90005

PM7_Total_Energy_ev -6788.50523

PM7_Electronic_Energy_ev -65651.26128

PM7_Dipole_Debye 6.99613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.912

PM7_LUMO_Energy_ev -3.682

PM7_COSMO_Area_square_ang 462.24

PM7_COSMO_Volue_cubic_ang 608.34

PM7_Electron_Affinity_ev 3.682

PM7_Ionization_Energy_ev 10.912

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -7.297

PM7_Electronigativity_ev 7.297

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 7.364620885200553

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

SMILES c1cc(cc(c1)OC)c2c(n(c(=O)n(c2=O)C(C)C[NH2+]Cc3cccc(c3)F)Cc4c(cccc4F)F)C

Canonical_SMILES COc1cccc(c1)c1c(=O)n([C@@H](C[NH2+]Cc2cccc(c2)F)C)c(=O)n(c1C)Cc1c(F)cccc1F

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

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

AuxInfo 1/1/N:24,23,25,2,1,3,5,4,7,6,8,9,11,10,28,27,26,29,20,13,12,16,15,14,17,18,19,21,22,36,37,38,32,30,31,33,34,35/E:(11,12)(25,26)(31,32)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;s2;d3;s3;;;s4d10;s5d11;;d6s10;d7s11;s8d14;d9s14;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:-2.6003,-.5011,0;8.4455,-2.8818,0;.8585,5.5177,0;-1.7328,-.0036,0;7.5779,-2.3843,0;-2.6004,-1.5063,0;8.4455,-3.887,0;-.0047,5.0127,0;1.7305,5.0177,0;-.8654,-1.5064,0;6.7105,-3.8871,0;-.8653,-.5012,0;6.7105,-2.8819,0;.8674,3.5126,0;-1.7329,-2.014,0;7.5781,-4.3947,0;-.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;7.5781,-5.3947,0;-.8699,3.5113,0;2.6069,3.5152,0;-3.033,-.2504,0;8.8781,-2.6311,0;.8563,6.0177,0;-1.7328,.4964,0;7.5779,-1.8843,0;-3.0342,-1.755,0;8.8793,-4.1357,0;-.4384,5.2614,0;2.162,5.2703,0;-.4317,-1.7551,0;6.2768,-4.1358,0;-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 CHEMBL111933_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111933_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111933_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111933_p7.sdf

Formula	C₂₉H₂₉F₃N₃O₃
MW	524.57
InChIKey	BNVVTOQKKGNWTP-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	-52.90005
PM7_Total_Energy_ev	-6788.50523
PM7_Electronic_Energy_ev	-65651.26128
PM7_Dipole_Debye	6.99613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.912
PM7_LUMO_Energy_ev	-3.682
PM7_COSMO_Area_square_ang	462.24
PM7_COSMO_Volue_cubic_ang	608.34
PM7_Electron_Affinity_ev	3.682
PM7_Ionization_Energy_ev	10.912
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-7.297
PM7_Electronigativity_ev	7.297
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	7.364620885200553
OPENEYE_Name	[(2~{R})-2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-4-methyl-2,6-dioxo-pyrimidin-1-yl]propyl]-[(3-fluorophenyl)methyl]ammonium
SMILES	c1cc(cc(c1)OC)c2c(n(c(=O)n(c2=O)C(C)C[NH2+]Cc3cccc(c3)F)Cc4c(cccc4F)F)C
Canonical_SMILES	COc1cccc(c1)c1c(=O)n([C@@H](C[NH2+]Cc2cccc(c2)F)C)c(=O)n(c1C)Cc1c(F)cccc1F
InChI	1/C29H28F3N3O3/c1-18(15-33-16-20-7-4-9-22(30)13-20)35-28(36)27(21-8-5-10-23(14-21)38-3)19(2)34(29(35)37)17-24-25(31)11-6-12-26(24)32/h4-14,18,33H,15-17H2,1-3H3/p+1/fC29H29F3N3O3/h33H/q+1
InChI_3D	1S/C29H28F3N3O3/c1-18(15-33-16-20-7-4-9-22(30)13-20)35-28(36)27(21-8-5-10-23(14-21)38-3)19(2)34(29(35)37)17-24-25(31)11-6-12-26(24)32/h4-14,18,33H,15-17H2,1-3H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:24,23,25,2,1,3,5,4,7,6,8,9,11,10,28,27,26,29,20,13,12,16,15,14,17,18,19,21,22,36,37,38,32,30,31,33,34,35/E:(11,12)(25,26)(31,32)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;s2;d3;s3;;;s4d10;s5d11;;d6s10;d7s11;s8d14;d9s14;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:-2.6003,-.5011,0;8.4455,-2.8818,0;.8585,5.5177,0;-1.7328,-.0036,0;7.5779,-2.3843,0;-2.6004,-1.5063,0;8.4455,-3.887,0;-.0047,5.0127,0;1.7305,5.0177,0;-.8654,-1.5064,0;6.7105,-3.8871,0;-.8653,-.5012,0;6.7105,-2.8819,0;.8674,3.5126,0;-1.7329,-2.014,0;7.5781,-4.3947,0;-.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;7.5781,-5.3947,0;-.8699,3.5113,0;2.6069,3.5152,0;-3.033,-.2504,0;8.8781,-2.6311,0;.8563,6.0177,0;-1.7328,.4964,0;7.5779,-1.8843,0;-3.0342,-1.755,0;8.8793,-4.1357,0;-.4384,5.2614,0;2.162,5.2703,0;-.4317,-1.7551,0;6.2768,-4.1358,0;-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	CHEMBL111933_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111933_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111933_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111933_p7.sdf