CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193785_p7 (2536330)

Formula C₃₀H₃₃F₂N₄O

MW 503.62

InChIKey LRHHBSQSPAIULE-QTKGEUPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

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 5.86

logP 6.2349

PSA 51.36

MR 148.351

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.58055

PM7_Total_Energy_ev -6094.54193

PM7_Electronic_Energy_ev -59679.14767

PM7_Dipole_Debye 13.9037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.882

PM7_LUMO_Energy_ev -3.505

PM7_COSMO_Area_square_ang 490.59

PM7_COSMO_Volue_cubic_ang 620.27

PM7_Electron_Affinity_ev 3.505

PM7_Ionization_Energy_ev 10.882

PM7_Energy_Gap_ev 7.377

PM7_Global_Hardness_ev 3.6885

PM7_Global_Softness_ev 0.27111291853056796

PM7_Chemical_Potential_ev -7.1935

PM7_Electronigativity_ev 7.1935

PM7_Back_Donation_Energy_ev -0.922125

PM7_Electrophilicity_ev 7.014564490985496

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

SMILES c1ccc(cc1)CCn2c3ccccc3nc2NC(=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(n1CCc1ccccc1)cccc2)C(C)(C)C

InChI 1/C30H32F2N4O/c1-30(2,3)35-18-23(22-14-13-21(31)17-25(22)32)24(19-35)28(37)34-29-33-26-11-7-8-12-27(26)36(29)16-15-20-9-5-4-6-10-20/h4-14,17,23-24H,15-16,18-19H2,1-3H3,(H,33,34,37)/p+1/fC30H33F2N4O/h34-35H/q+1

InChI_3D 1S/C30H32F2N4O/c1-30(2,3)35-18-23(22-14-13-21(31)17-25(22)32)24(19-35)28(37)34-29-33-26-11-7-8-12-27(26)36(29)16-15-20-9-5-4-6-10-20/h4-14,17,23-24H,15-16,18-19H2,1-3H3,(H,33,34,37)/p+1/t23-,24+/m0/s1

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,7,8,9,10,11,6,28,29,12,21,22,14,17,13,23,24,18,15,16,20,19,30,36,37,31,34,33,32,35/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;;s6;d7s8;d9;d10s15;s11d12;s12d13;;;;;s13s21;s20s22s23;;;;s14;s28;s25s26s27;s15d19;s16s19s29;s21s22s30;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;s29;s29;s34;s33;/rC:4.2423,6.0819,0;4.9135,5.3407,0;3.2635,5.8769,0;;0,1.0058,0;5.9892,-2.4428,0;4.6029,4.3847,0;2.9528,4.9209,0;.868,-.4979,0;.868,1.5137,0;5.6795,-3.3937,0;7.3278,-3.9357,0;6.9732,-2.2374,0;3.621,4.1699,0;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;3.3119,3.2189,0;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;4.3968,6.5574,0;5.4025,5.4453,0;2.9295,6.2489,0;-.4327,-.2506,0;-.4337,1.2545,0;5.6555,-2.0705,0;4.9385,4.0141,0;2.4634,4.8184,0;.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;3.7874,3.0644,0;2.8364,3.3734,0;3.4784,2.1133,0;2.5273,2.4224,0;4.5358,.9353,0;7.0996,1.4735,0;

Duplicates CHEMBL5193785_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193785_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193785_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193785_p7.sdf

Formula	C₃₀H₃₃F₂N₄O
MW	503.62
InChIKey	LRHHBSQSPAIULE-QTKGEUPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
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	5.86
logP	6.2349
PSA	51.36
MR	148.351
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.58055
PM7_Total_Energy_ev	-6094.54193
PM7_Electronic_Energy_ev	-59679.14767
PM7_Dipole_Debye	13.9037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.882
PM7_LUMO_Energy_ev	-3.505
PM7_COSMO_Area_square_ang	490.59
PM7_COSMO_Volue_cubic_ang	620.27
PM7_Electron_Affinity_ev	3.505
PM7_Ionization_Energy_ev	10.882
PM7_Energy_Gap_ev	7.377
PM7_Global_Hardness_ev	3.6885
PM7_Global_Softness_ev	0.27111291853056796
PM7_Chemical_Potential_ev	-7.1935
PM7_Electronigativity_ev	7.1935
PM7_Back_Donation_Energy_ev	-0.922125
PM7_Electrophilicity_ev	7.014564490985496
OPENEYE_Name	(1~{S},3~{S},4~{R})-1-~{tert}-butyl-4-(2,4-difluorophenyl)-~{N}-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-1-ium-3-carboxamide
SMILES	c1ccc(cc1)CCn2c3ccccc3nc2NC(=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(n1CCc1ccccc1)cccc2)C(C)(C)C
InChI	1/C30H32F2N4O/c1-30(2,3)35-18-23(22-14-13-21(31)17-25(22)32)24(19-35)28(37)34-29-33-26-11-7-8-12-27(26)36(29)16-15-20-9-5-4-6-10-20/h4-14,17,23-24H,15-16,18-19H2,1-3H3,(H,33,34,37)/p+1/fC30H33F2N4O/h34-35H/q+1
InChI_3D	1S/C30H32F2N4O/c1-30(2,3)35-18-23(22-14-13-21(31)17-25(22)32)24(19-35)28(37)34-29-33-26-11-7-8-12-27(26)36(29)16-15-20-9-5-4-6-10-20/h4-14,17,23-24H,15-16,18-19H2,1-3H3,(H,33,34,37)/p+1/t23-,24+/m0/s1
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,7,8,9,10,11,6,28,29,12,21,22,14,17,13,23,24,18,15,16,20,19,30,36,37,31,34,33,32,35/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;;s6;d7s8;d9;d10s15;s11d12;s12d13;;;;;s13s21;s20s22s23;;;;s14;s28;s25s26s27;s15d19;s16s19s29;s21s22s30;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;s29;s29;s34;s33;/rC:4.2423,6.0819,0;4.9135,5.3407,0;3.2635,5.8769,0;;0,1.0058,0;5.9892,-2.4428,0;4.6029,4.3847,0;2.9528,4.9209,0;.868,-.4979,0;.868,1.5137,0;5.6795,-3.3937,0;7.3278,-3.9357,0;6.9732,-2.2374,0;3.621,4.1699,0;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;3.3119,3.2189,0;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;4.3968,6.5574,0;5.4025,5.4453,0;2.9295,6.2489,0;-.4327,-.2506,0;-.4337,1.2545,0;5.6555,-2.0705,0;4.9385,4.0141,0;2.4634,4.8184,0;.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;3.7874,3.0644,0;2.8364,3.3734,0;3.4784,2.1133,0;2.5273,2.4224,0;4.5358,.9353,0;7.0996,1.4735,0;
Duplicates	CHEMBL5193785_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193785_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193785_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193785_p7.sdf