CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185331_p7 (2527109)

Formula C₃₁H₃₃F₂N₄O

MW 515.63

InChIKey RDPNKIRGEZASMY-LRHJDJKDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.13

logP 6.5543

PSA 51.36

MR 151.474

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.90866

PM7_Total_Energy_ev -6217.33464

PM7_Electronic_Energy_ev -63861.27192

PM7_Dipole_Debye 11.15545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.178

PM7_LUMO_Energy_ev -3.377

PM7_COSMO_Area_square_ang 476.26

PM7_COSMO_Volue_cubic_ang 636.62

PM7_Electron_Affinity_ev 3.377

PM7_Ionization_Energy_ev 11.178

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -7.2775

PM7_Electronigativity_ev 7.2775

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 6.789130399948725

OPENEYE_Name (1~{S},3~{S},4~{R})-1-~{tert}-butyl-4-(2,4-difluorophenyl)-~{N}-[1-[(2-phenylphenyl)methyl]imidazol-2-yl]pyrrolidin-1-ium-3-carboxamide

SMILES c1ccc(cc1)c2ccccc2Cn3ccnc3NC(=O)C4C[NH+](CC4c5ccc(cc5F)F)C(C)(C)C

Canonical_SMILES Fc1ccc(c(c1)F)[C@@H]1C[N@@H+](C[C@H]1C(=O)Nc1nccn1Cc1ccccc1c1ccccc1)C(C)(C)C

InChI 1/C31H32F2N4O/c1-31(2,3)37-19-26(25-14-13-23(32)17-28(25)33)27(20-37)29(38)35-30-34-15-16-36(30)18-22-11-7-8-12-24(22)21-9-5-4-6-10-21/h4-17,26-27H,18-20H2,1-3H3,(H,34,35,38)/p+1/fC31H33F2N4O/h35,37H/q+1

InChI_3D 1S/C31H32F2N4O/c1-31(2,3)37-19-26(25-14-13-23(32)17-28(25)33)27(20-37)29(38)35-30-34-15-16-36(30)18-22-11-7-8-12-24(22)21-9-5-4-6-10-21/h4-17,26-27H,18-20H2,1-3H3,(H,34,35,38)/p+1/t26-,27+/m0/s1

AuxInfo 1/1/N:27,28,29,1,2,3,5,4,6,7,10,8,11,9,13,14,12,30,23,24,15,18,19,16,17,25,26,20,22,21,31,37,38,32,35,33,34,36/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;;d13;d6s7;d8s15;s9;d10s16;s11d12;s12d17;;;;;s17s23;s22s24s25;;;;s18;s27s28s29;s13d21;s14s21s30;s23s24s31;s21s22;d22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s35;s34;/rC:-3.6299,2.1734,0;-3.6314,3.1734,0;-2.766,1.6696,0;.4946,5.553,0;1.3628,5.0568,0;-2.7601,3.6748,0;-1.8948,2.171,0;-.3722,5.0542,0;4.7916,-1.0184,0;1.3644,4.0516,0;4.7894,-2.0184,0;6.5246,-2.027,0;;-.3065,.9519,0;-1.8874,3.1761,0;-.3706,4.049,0;5.6646,-.5201,0;.4976,3.5426,0;5.6515,-2.5252,0;6.5355,-1.0219,0;1.3131,.9519,0;3.0068,.5895,0;5.8764,2.2079,0;4.265,2.0433,0;5.6682,1.2299,0;4.6719,1.1281,0;6.641,4.9301,0;5.2431,4.716,0;6.8551,3.5322,0;.4992,2.5426,0;6.0491,4.1241,0;1.0014,0,0;.5007,1.5426,0;5.0133,2.7136,0;2.2646,1.2597,0;2.7976,-.3883,0;5.6451,-3.5252,0;7.404,-.5263,0;-4.0633,1.924,0;-4.0644,3.4234,0;-2.7675,1.1697,0;.4938,6.053,0;1.7951,5.3081,0;-2.7609,4.1748,0;-1.4629,1.9191,0;-.8052,5.3041,0;4.3594,-.7668,0;1.7985,3.8036,0;4.3552,-2.2662,0;6.9556,-2.2805,0;-.2944,-.4041,0;-.7821,1.1062,0;6.3516,2.0523,0;6.0818,2.6638,0;3.9719,2.4484,0;3.8317,1.7938,0;6.1654,1.177,0;4.7748,.6388,0;7.044,4.6342,0;6.238,5.2261,0;6.937,5.3331,0;4.9471,4.313,0;5.539,5.119,0;4.8401,5.012,0;6.5591,3.1292,0;7.1511,3.9352,0;7.2581,3.2362,0;.9992,2.5434,0;-.0008,2.5418,0;2.3692,1.7486,0;4.643,3.0496,0;

Duplicates CHEMBL5185331_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185331_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185331_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185331_p7.sdf

Formula	C₃₁H₃₃F₂N₄O
MW	515.63
InChIKey	RDPNKIRGEZASMY-LRHJDJKDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.13
logP	6.5543
PSA	51.36
MR	151.474
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.90866
PM7_Total_Energy_ev	-6217.33464
PM7_Electronic_Energy_ev	-63861.27192
PM7_Dipole_Debye	11.15545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.178
PM7_LUMO_Energy_ev	-3.377
PM7_COSMO_Area_square_ang	476.26
PM7_COSMO_Volue_cubic_ang	636.62
PM7_Electron_Affinity_ev	3.377
PM7_Ionization_Energy_ev	11.178
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-7.2775
PM7_Electronigativity_ev	7.2775
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	6.789130399948725
OPENEYE_Name	(1~{S},3~{S},4~{R})-1-~{tert}-butyl-4-(2,4-difluorophenyl)-~{N}-[1-[(2-phenylphenyl)methyl]imidazol-2-yl]pyrrolidin-1-ium-3-carboxamide
SMILES	c1ccc(cc1)c2ccccc2Cn3ccnc3NC(=O)C4C[NH+](CC4c5ccc(cc5F)F)C(C)(C)C
Canonical_SMILES	Fc1ccc(c(c1)F)[C@@H]1C[N@@H+](C[C@H]1C(=O)Nc1nccn1Cc1ccccc1c1ccccc1)C(C)(C)C
InChI	1/C31H32F2N4O/c1-31(2,3)37-19-26(25-14-13-23(32)17-28(25)33)27(20-37)29(38)35-30-34-15-16-36(30)18-22-11-7-8-12-24(22)21-9-5-4-6-10-21/h4-17,26-27H,18-20H2,1-3H3,(H,34,35,38)/p+1/fC31H33F2N4O/h35,37H/q+1
InChI_3D	1S/C31H32F2N4O/c1-31(2,3)37-19-26(25-14-13-23(32)17-28(25)33)27(20-37)29(38)35-30-34-15-16-36(30)18-22-11-7-8-12-24(22)21-9-5-4-6-10-21/h4-17,26-27H,18-20H2,1-3H3,(H,34,35,38)/p+1/t26-,27+/m0/s1
AuxInfo	1/1/N:27,28,29,1,2,3,5,4,6,7,10,8,11,9,13,14,12,30,23,24,15,18,19,16,17,25,26,20,22,21,31,37,38,32,35,33,34,36/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;;d13;d6s7;d8s15;s9;d10s16;s11d12;s12d17;;;;;s17s23;s22s24s25;;;;s18;s27s28s29;s13d21;s14s21s30;s23s24s31;s21s22;d22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s35;s34;/rC:-3.6299,2.1734,0;-3.6314,3.1734,0;-2.766,1.6696,0;.4946,5.553,0;1.3628,5.0568,0;-2.7601,3.6748,0;-1.8948,2.171,0;-.3722,5.0542,0;4.7916,-1.0184,0;1.3644,4.0516,0;4.7894,-2.0184,0;6.5246,-2.027,0;;-.3065,.9519,0;-1.8874,3.1761,0;-.3706,4.049,0;5.6646,-.5201,0;.4976,3.5426,0;5.6515,-2.5252,0;6.5355,-1.0219,0;1.3131,.9519,0;3.0068,.5895,0;5.8764,2.2079,0;4.265,2.0433,0;5.6682,1.2299,0;4.6719,1.1281,0;6.641,4.9301,0;5.2431,4.716,0;6.8551,3.5322,0;.4992,2.5426,0;6.0491,4.1241,0;1.0014,0,0;.5007,1.5426,0;5.0133,2.7136,0;2.2646,1.2597,0;2.7976,-.3883,0;5.6451,-3.5252,0;7.404,-.5263,0;-4.0633,1.924,0;-4.0644,3.4234,0;-2.7675,1.1697,0;.4938,6.053,0;1.7951,5.3081,0;-2.7609,4.1748,0;-1.4629,1.9191,0;-.8052,5.3041,0;4.3594,-.7668,0;1.7985,3.8036,0;4.3552,-2.2662,0;6.9556,-2.2805,0;-.2944,-.4041,0;-.7821,1.1062,0;6.3516,2.0523,0;6.0818,2.6638,0;3.9719,2.4484,0;3.8317,1.7938,0;6.1654,1.177,0;4.7748,.6388,0;7.044,4.6342,0;6.238,5.2261,0;6.937,5.3331,0;4.9471,4.313,0;5.539,5.119,0;4.8401,5.012,0;6.5591,3.1292,0;7.1511,3.9352,0;7.2581,3.2362,0;.9992,2.5434,0;-.0008,2.5418,0;2.3692,1.7486,0;4.643,3.0496,0;
Duplicates	CHEMBL5185331_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185331_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185331_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185331_p7.sdf