CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11979_p7 (9705)

Formula C₃₂H₃₀F₅N₃O₅

MW 631.61

InChIKey HEAUOKZIVMZVQL-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.61

logP 4.5088

PSA 107.14

MR 158.138

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.82147

PM7_Total_Energy_ev -8698.3494

PM7_Electronic_Energy_ev -85903.6592

PM7_Dipole_Debye 16.29127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -1.55

PM7_COSMO_Area_square_ang 539.14

PM7_COSMO_Volue_cubic_ang 709.94

PM7_Electron_Affinity_ev 1.55

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 6.99

PM7_Global_Hardness_ev 3.495

PM7_Global_Softness_ev 0.2861230329041488

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -0.87375

PM7_Electrophilicity_ev 3.6412052932761085

OPENEYE_Name 4-[[(1~{R})-2-[5-(2-fluoro-3-methoxy-phenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-pyrimidin-1-yl]-1-phenyl-ethyl]ammonio]butanoate

SMILES c1ccc(cc1)C(Cn2c(=O)c(c(n(c2=O)Cc3c(cccc3F)C(F)(F)F)C)c4cccc(c4F)OC)[NH2+]CCCC(=O)[O-]

Canonical_SMILES COc1cccc(c1F)c1c(=O)n(C[C@@H](c2ccccc2)[NH2+]CCCC(=O)O)c(=O)n(c1C)Cc1c(F)cccc1C(F)(F)F

InChI 1/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/f/h38H

InChI_3D 1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/p+1/t25-/m0/s1

AuxInfo 1/1/N:24,25,1,2,3,4,5,28,7,8,6,9,11,10,27,30,26,29,20,13,12,15,14,17,31,16,23,19,18,21,22,32,41,42,43,44,45,35,33,34,38,39,36,37,40/E:(4,5)(9,10)(35,36,37)(41,42)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-OFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;s4;s5;s6;d7s8;s9;d14;d10;d11s15;d12s16;s12;d19;s19;;;s20;;s15;s23;s27;;s28;s13s29;s14;s20s22s26;s21s22s29;s30s31;d21;d22;d23;s23;s16s25;s17;s18;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s35;/rC:2.2298,-4.6323,0;1.7284,-3.767,0;3.2298,-4.6366,0;-2.6005,-.4984,0;.8763,6.2677,0;-1.7351,.0028,0;2.2322,-2.8972,0;3.7336,-3.7667,0;1.7395,5.7627,0;-2.6049,-1.4984,0;.0043,5.7677,0;-.8653,-.5012,0;3.2374,-2.8926,0;1.7394,4.7626,0;.8674,4.2626,0;-1.7352,-2.0024,0;-.0046,4.7626,0;-.861,-1.5063,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;8.4411,-3.8843,0;-1.5181,1.8757,0;-.8759,-3.5063,0;.8674,2.5126,0;7.5758,-3.3831,0;6.7105,-2.8819,0;3.2491,-.8771,0;5.8451,-2.3807,0;4.1145,-1.3783,0;2.6047,4.2613,0;.8674,1.5126,0;1.7348,0,0;4.9798,-1.8795,0;.8674,-1.4976,0;2.6023,1.5026,0;8.4397,-4.8843,0;9.3078,-3.3855,0;-1.7397,-3.0024,0;-.8721,4.2652,0;.0043,-2.0077,0;2.1034,3.3961,0;3.106,5.1266,0;3.47,3.76,0;1.9792,-5.065,0;1.2284,-3.767,0;3.4786,-5.0703,0;-3.0331,-.2477,0;.8785,6.7677,0;-1.735,.5028,0;1.9816,-2.4645,0;4.2336,-3.7689,0;2.1732,6.0114,0;-3.0387,-1.7471,0;-.4272,6.0203,0;-1.7668,1.442,0;-1.2693,2.3095,0;-1.9518,2.1245,0;-1.1279,-3.9382,0;-.624,-3.0744,0;-.4441,-3.7582,0;1.3674,2.5126,0;.3674,2.5126,0;7.3252,-3.8157,0;7.8264,-2.9504,0;6.4599,-3.3146,0;6.9611,-2.4492,0;2.9985,-1.3098,0;3.4997,-.4444,0;5.5945,-2.8134,0;6.0957,-1.948,0;4.3651,-.9456,0;4.7292,-2.3122,0;5.2304,-1.4468,0;

Duplicates DB11979_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11979_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11979_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11979_p7.sdf

Formula	C₃₂H₃₀F₅N₃O₅
MW	631.61
InChIKey	HEAUOKZIVMZVQL-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.61
logP	4.5088
PSA	107.14
MR	158.138
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.82147
PM7_Total_Energy_ev	-8698.3494
PM7_Electronic_Energy_ev	-85903.6592
PM7_Dipole_Debye	16.29127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-1.55
PM7_COSMO_Area_square_ang	539.14
PM7_COSMO_Volue_cubic_ang	709.94
PM7_Electron_Affinity_ev	1.55
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	6.99
PM7_Global_Hardness_ev	3.495
PM7_Global_Softness_ev	0.2861230329041488
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-0.87375
PM7_Electrophilicity_ev	3.6412052932761085
OPENEYE_Name	4-[[(1~{R})-2-[5-(2-fluoro-3-methoxy-phenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-pyrimidin-1-yl]-1-phenyl-ethyl]ammonio]butanoate
SMILES	c1ccc(cc1)C(Cn2c(=O)c(c(n(c2=O)Cc3c(cccc3F)C(F)(F)F)C)c4cccc(c4F)OC)[NH2+]CCCC(=O)[O-]
Canonical_SMILES	COc1cccc(c1F)c1c(=O)n(C[C@@H](c2ccccc2)[NH2+]CCCC(=O)O)c(=O)n(c1C)Cc1c(F)cccc1C(F)(F)F
InChI	1/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/f/h38H
InChI_3D	1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/p+1/t25-/m0/s1
AuxInfo	1/1/N:24,25,1,2,3,4,5,28,7,8,6,9,11,10,27,30,26,29,20,13,12,15,14,17,31,16,23,19,18,21,22,32,41,42,43,44,45,35,33,34,38,39,36,37,40/E:(4,5)(9,10)(35,36,37)(41,42)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-OFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;s4;s5;s6;d7s8;s9;d14;d10;d11s15;d12s16;s12;d19;s19;;;s20;;s15;s23;s27;;s28;s13s29;s14;s20s22s26;s21s22s29;s30s31;d21;d22;d23;s23;s16s25;s17;s18;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s35;/rC:2.2298,-4.6323,0;1.7284,-3.767,0;3.2298,-4.6366,0;-2.6005,-.4984,0;.8763,6.2677,0;-1.7351,.0028,0;2.2322,-2.8972,0;3.7336,-3.7667,0;1.7395,5.7627,0;-2.6049,-1.4984,0;.0043,5.7677,0;-.8653,-.5012,0;3.2374,-2.8926,0;1.7394,4.7626,0;.8674,4.2626,0;-1.7352,-2.0024,0;-.0046,4.7626,0;-.861,-1.5063,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;8.4411,-3.8843,0;-1.5181,1.8757,0;-.8759,-3.5063,0;.8674,2.5126,0;7.5758,-3.3831,0;6.7105,-2.8819,0;3.2491,-.8771,0;5.8451,-2.3807,0;4.1145,-1.3783,0;2.6047,4.2613,0;.8674,1.5126,0;1.7348,0,0;4.9798,-1.8795,0;.8674,-1.4976,0;2.6023,1.5026,0;8.4397,-4.8843,0;9.3078,-3.3855,0;-1.7397,-3.0024,0;-.8721,4.2652,0;.0043,-2.0077,0;2.1034,3.3961,0;3.106,5.1266,0;3.47,3.76,0;1.9792,-5.065,0;1.2284,-3.767,0;3.4786,-5.0703,0;-3.0331,-.2477,0;.8785,6.7677,0;-1.735,.5028,0;1.9816,-2.4645,0;4.2336,-3.7689,0;2.1732,6.0114,0;-3.0387,-1.7471,0;-.4272,6.0203,0;-1.7668,1.442,0;-1.2693,2.3095,0;-1.9518,2.1245,0;-1.1279,-3.9382,0;-.624,-3.0744,0;-.4441,-3.7582,0;1.3674,2.5126,0;.3674,2.5126,0;7.3252,-3.8157,0;7.8264,-2.9504,0;6.4599,-3.3146,0;6.9611,-2.4492,0;2.9985,-1.3098,0;3.4997,-.4444,0;5.5945,-2.8134,0;6.0957,-1.948,0;4.3651,-.9456,0;4.7292,-2.3122,0;5.2304,-1.4468,0;
Duplicates	DB11979_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11979_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11979_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11979_p7.sdf