CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191138_p7 (2533427)

Formula C₂₉H₃₁F₂N₄O

MW 489.59

InChIKey ONOMXKLYJPHPCQ-GNFCJAQENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

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 5.78

logP 6.0405

PSA 51.36

MR 143.544

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.8148

PM7_Total_Energy_ev -5944.65686

PM7_Electronic_Energy_ev -57738.22461

PM7_Dipole_Debye 12.20934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.884

PM7_LUMO_Energy_ev -3.471

PM7_COSMO_Area_square_ang 464.91

PM7_COSMO_Volue_cubic_ang 595.23

PM7_Electron_Affinity_ev 3.471

PM7_Ionization_Energy_ev 10.884

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -7.1775

PM7_Electronigativity_ev 7.1775

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 6.949481485228652

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

SMILES c1ccc(cc1)Cn2c3ccccc3nc2NC(=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(n1Cc1ccccc1)cccc2)C(C)(C)C

InChI 1/C29H30F2N4O/c1-29(2,3)34-17-22(21-14-13-20(30)15-24(21)31)23(18-34)27(36)33-28-32-25-11-7-8-12-26(25)35(28)16-19-9-5-4-6-10-19/h4-15,22-23H,16-18H2,1-3H3,(H,32,33,36)/p+1/fC29H31F2N4O/h33-34H/q+1

InChI_3D 1S/C29H30F2N4O/c1-29(2,3)34-17-22(21-14-13-20(30)15-24(21)31)23(18-34)27(36)33-28-32-25-11-7-8-12-26(25)35(28)16-19-9-5-4-6-10-19/h4-15,22-23H,16-18H2,1-3H3,(H,32,33,36)/p+1/t22-,23+/m0/s1

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,7,8,9,10,11,6,12,28,21,22,14,17,13,23,24,18,15,16,20,19,29,35,36,30,33,32,31,34/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;;s6;d7s8;d9;d10s15;s11d12;s12d13;;;;;s13s21;s20s22s23;;;;s14;s25s26s27;s15d19;s16s19s28;s21s22s29;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;s28;s28;s33;s32;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;;0,1.0058,0;5.9892,-2.4428,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,-.4979,0;.868,1.5137,0;5.6795,-3.3937,0;7.3278,-3.9357,0;6.9732,-2.2374,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;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;3.0029,2.2678,0;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;4.0877,5.6064,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4327,-.2506,0;-.4337,1.2545,0;5.6555,-2.0705,0;4.6295,3.063,0;2.1544,3.8673,0;.8677,-.9979,0;.868,2.0137,0;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;3.4784,2.1133,0;2.5273,2.4224,0;4.5358,.9353,0;7.0996,1.4735,0;

Duplicates CHEMBL5191138_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191138_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191138_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191138_p7.sdf

Formula	C₂₉H₃₁F₂N₄O
MW	489.59
InChIKey	ONOMXKLYJPHPCQ-GNFCJAQENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
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	5.78
logP	6.0405
PSA	51.36
MR	143.544
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.8148
PM7_Total_Energy_ev	-5944.65686
PM7_Electronic_Energy_ev	-57738.22461
PM7_Dipole_Debye	12.20934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.884
PM7_LUMO_Energy_ev	-3.471
PM7_COSMO_Area_square_ang	464.91
PM7_COSMO_Volue_cubic_ang	595.23
PM7_Electron_Affinity_ev	3.471
PM7_Ionization_Energy_ev	10.884
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-7.1775
PM7_Electronigativity_ev	7.1775
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	6.949481485228652
OPENEYE_Name	(1~{S},3~{S},4~{R})-~{N}-(1-benzylbenzimidazol-2-yl)-1-~{tert}-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccccc3nc2NC(=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(n1Cc1ccccc1)cccc2)C(C)(C)C
InChI	1/C29H30F2N4O/c1-29(2,3)34-17-22(21-14-13-20(30)15-24(21)31)23(18-34)27(36)33-28-32-25-11-7-8-12-26(25)35(28)16-19-9-5-4-6-10-19/h4-15,22-23H,16-18H2,1-3H3,(H,32,33,36)/p+1/fC29H31F2N4O/h33-34H/q+1
InChI_3D	1S/C29H30F2N4O/c1-29(2,3)34-17-22(21-14-13-20(30)15-24(21)31)23(18-34)27(36)33-28-32-25-11-7-8-12-26(25)35(28)16-19-9-5-4-6-10-19/h4-15,22-23H,16-18H2,1-3H3,(H,32,33,36)/p+1/t22-,23+/m0/s1
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,7,8,9,10,11,6,12,28,21,22,14,17,13,23,24,18,15,16,20,19,29,35,36,30,33,32,31,34/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;;s6;d7s8;d9;d10s15;s11d12;s12d13;;;;;s13s21;s20s22s23;;;;s14;s25s26s27;s15d19;s16s19s28;s21s22s29;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;s28;s28;s33;s32;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;;0,1.0058,0;5.9892,-2.4428,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,-.4979,0;.868,1.5137,0;5.6795,-3.3937,0;7.3278,-3.9357,0;6.9732,-2.2374,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;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;3.0029,2.2678,0;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;4.0877,5.6064,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4327,-.2506,0;-.4337,1.2545,0;5.6555,-2.0705,0;4.6295,3.063,0;2.1544,3.8673,0;.8677,-.9979,0;.868,2.0137,0;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;3.4784,2.1133,0;2.5273,2.4224,0;4.5358,.9353,0;7.0996,1.4735,0;
Duplicates	CHEMBL5191138_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191138_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191138_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191138_p7.sdf