CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194901_p7 (2537555)

Formula C₂₈H₂₉F₂N₄O

MW 475.56

InChIKey XZRAQIJIUMYBCW-NLCJOQGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 5.72

logP 5.9814

PSA 51.36

MR 139.132

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.8802

PM7_Total_Energy_ev -5794.75936

PM7_Electronic_Energy_ev -54356.31275

PM7_Dipole_Debye 12.16708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.854

PM7_LUMO_Energy_ev -3.476

PM7_COSMO_Area_square_ang 459.11

PM7_COSMO_Volue_cubic_ang 567.07

PM7_Electron_Affinity_ev 3.476

PM7_Ionization_Energy_ev 10.854

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -7.165

PM7_Electronigativity_ev 7.165

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 6.958149227432909

OPENEYE_Name (1~{S},3~{S},4~{R})-1-~{tert}-butyl-4-(2,4-difluorophenyl)-~{N}-(1-phenylbenzimidazol-2-yl)pyrrolidin-1-ium-3-carboxamide

SMILES c1ccc(cc1)n2c3ccccc3nc2NC(=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)Nc1nc2c(n1c1ccccc1)cccc2)C(C)(C)C

InChI 1/C28H28F2N4O/c1-28(2,3)33-16-21(20-14-13-18(29)15-23(20)30)22(17-33)26(35)32-27-31-24-11-7-8-12-25(24)34(27)19-9-5-4-6-10-19/h4-15,21-22H,16-17H2,1-3H3,(H,31,32,35)/p+1/fC28H29F2N4O/h32-33H/q+1

InChI_3D 1S/C28H28F2N4O/c1-28(2,3)33-16-21(20-14-13-18(29)15-23(20)30)22(17-33)26(35)32-27-31-24-11-7-8-12-25(24)34(27)19-9-5-4-6-10-19/h4-15,21-22H,16-17H2,1-3H3,(H,31,32,35)/p+1/t21-,22+/m0/s1

AuxInfo 1/1/N:25,26,27,1,4,5,2,3,9,10,7,8,11,6,12,21,22,17,16,13,23,24,18,14,15,20,19,28,34,35,29,32,31,30,33/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4;d5;d6;;s6;d7;d8s14;d9s10;s11d12;s12d13;;;;;s13s21;s20s22s23;;;;s25s26s27;s14d19;s15s16s19;s21s22s28;s19s20;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s32;s31;/rC:3.6242,4.1798,0;;0,1.0058,0;4.2954,3.4386,0;2.6454,3.9748,0;5.9892,-2.4428,0;.868,-.4979,0;.868,1.5137,0;3.9848,2.4826,0;2.3347,3.0188,0;5.6795,-3.3937,0;7.3278,-3.9357,0;6.9732,-2.2374,0;1.736,-.0013,0;1.736,1.0058,0;3.0029,2.2678,0;6.3438,-4.1412,0;7.6475,-2.9828,0;3.2858,.5022,0;4.7858,-.3637,0;8.0142,.2931,0;6.4303,.6324,0;7.5151,-.5734,0;6.5358,-.3636,0;9.5793,2.648,0;9.3529,1.252,0;8.1833,2.8744,0;8.7681,2.0632,0;2.6938,-.3126,0;2.6938,1.3168,0;7.3485,1.0399,0;4.2858,.5023,0;4.2859,-1.2298,0;6.03,-5.0906,0;8.6264,-2.7784,0;3.7787,4.6554,0;-.4327,-.2506,0;-.4337,1.2545,0;4.7844,3.5432,0;2.3114,4.3469,0;5.6555,-2.0705,0;.8677,-.9979,0;.868,2.0137,0;4.3204,2.112,0;1.8453,2.9163,0;5.1901,-3.4958,0;7.6599,-4.3095,0;8.4184,-.0012,0;8.3498,.6637,0;6.276,1.108,0;5.9412,.5283,0;7.972,-.7767,0;6.4832,-.8609,0;9.2869,3.0536,0;9.8717,2.2424,0;9.9849,2.9404,0;9.7585,1.5444,0;8.9473,.9597,0;9.6453,.8464,0;7.7777,2.5821,0;8.5889,3.1668,0;7.8909,3.28,0;4.5358,.9353,0;7.0996,1.4735,0;

Duplicates CHEMBL5194901_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194901_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194901_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194901_p7.sdf

Formula	C₂₈H₂₉F₂N₄O
MW	475.56
InChIKey	XZRAQIJIUMYBCW-NLCJOQGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	5.72
logP	5.9814
PSA	51.36
MR	139.132
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.8802
PM7_Total_Energy_ev	-5794.75936
PM7_Electronic_Energy_ev	-54356.31275
PM7_Dipole_Debye	12.16708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.854
PM7_LUMO_Energy_ev	-3.476
PM7_COSMO_Area_square_ang	459.11
PM7_COSMO_Volue_cubic_ang	567.07
PM7_Electron_Affinity_ev	3.476
PM7_Ionization_Energy_ev	10.854
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-7.165
PM7_Electronigativity_ev	7.165
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	6.958149227432909
OPENEYE_Name	(1~{S},3~{S},4~{R})-1-~{tert}-butyl-4-(2,4-difluorophenyl)-~{N}-(1-phenylbenzimidazol-2-yl)pyrrolidin-1-ium-3-carboxamide
SMILES	c1ccc(cc1)n2c3ccccc3nc2NC(=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)Nc1nc2c(n1c1ccccc1)cccc2)C(C)(C)C
InChI	1/C28H28F2N4O/c1-28(2,3)33-16-21(20-14-13-18(29)15-23(20)30)22(17-33)26(35)32-27-31-24-11-7-8-12-25(24)34(27)19-9-5-4-6-10-19/h4-15,21-22H,16-17H2,1-3H3,(H,31,32,35)/p+1/fC28H29F2N4O/h32-33H/q+1
InChI_3D	1S/C28H28F2N4O/c1-28(2,3)33-16-21(20-14-13-18(29)15-23(20)30)22(17-33)26(35)32-27-31-24-11-7-8-12-25(24)34(27)19-9-5-4-6-10-19/h4-15,21-22H,16-17H2,1-3H3,(H,31,32,35)/p+1/t21-,22+/m0/s1
AuxInfo	1/1/N:25,26,27,1,4,5,2,3,9,10,7,8,11,6,12,21,22,17,16,13,23,24,18,14,15,20,19,28,34,35,29,32,31,30,33/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4;d5;d6;;s6;d7;d8s14;d9s10;s11d12;s12d13;;;;;s13s21;s20s22s23;;;;s25s26s27;s14d19;s15s16s19;s21s22s28;s19s20;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s32;s31;/rC:3.6242,4.1798,0;;0,1.0058,0;4.2954,3.4386,0;2.6454,3.9748,0;5.9892,-2.4428,0;.868,-.4979,0;.868,1.5137,0;3.9848,2.4826,0;2.3347,3.0188,0;5.6795,-3.3937,0;7.3278,-3.9357,0;6.9732,-2.2374,0;1.736,-.0013,0;1.736,1.0058,0;3.0029,2.2678,0;6.3438,-4.1412,0;7.6475,-2.9828,0;3.2858,.5022,0;4.7858,-.3637,0;8.0142,.2931,0;6.4303,.6324,0;7.5151,-.5734,0;6.5358,-.3636,0;9.5793,2.648,0;9.3529,1.252,0;8.1833,2.8744,0;8.7681,2.0632,0;2.6938,-.3126,0;2.6938,1.3168,0;7.3485,1.0399,0;4.2858,.5023,0;4.2859,-1.2298,0;6.03,-5.0906,0;8.6264,-2.7784,0;3.7787,4.6554,0;-.4327,-.2506,0;-.4337,1.2545,0;4.7844,3.5432,0;2.3114,4.3469,0;5.6555,-2.0705,0;.8677,-.9979,0;.868,2.0137,0;4.3204,2.112,0;1.8453,2.9163,0;5.1901,-3.4958,0;7.6599,-4.3095,0;8.4184,-.0012,0;8.3498,.6637,0;6.276,1.108,0;5.9412,.5283,0;7.972,-.7767,0;6.4832,-.8609,0;9.2869,3.0536,0;9.8717,2.2424,0;9.9849,2.9404,0;9.7585,1.5444,0;8.9473,.9597,0;9.6453,.8464,0;7.7777,2.5821,0;8.5889,3.1668,0;7.8909,3.28,0;4.5358,.9353,0;7.0996,1.4735,0;
Duplicates	CHEMBL5194901_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194901_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194901_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194901_p7.sdf