CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196957_p0 (2539802)

Formula C₂₅H₂₇ClF₂N₄O

MW 472.97

InChIKey YJRFLFBDLMXREP-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 5.3265

PSA 50.16

MR 130.086

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.41148

PM7_Total_Energy_ev -5672.62835

PM7_Electronic_Energy_ev -52164.80423

PM7_Dipole_Debye 6.84153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 427.89

PM7_COSMO_Volue_cubic_ang 552.2

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 2.717972410203019

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

SMILES c1ccc(c(c1)Cn2ccnc2NC(=O)C3CN(CC3c4ccc(cc4F)F)C(C)(C)C)Cl

Canonical_SMILES O=C([C@@H]1CN(C[C@H]1c1ccc(cc1F)F)C(C)(C)C)Nc1nccn1Cc1ccccc1Cl

InChI 1/C25H27ClF2N4O/c1-25(2,3)32-14-19(18-9-8-17(27)12-22(18)28)20(15-32)23(33)30-24-29-10-11-31(24)13-16-6-4-5-7-21(16)26/h4-12,19-20H,13-15H2,1-3H3,(H,29,30,33)/f/h30H

InChI_3D 1S/C25H27ClF2N4O/c1-25(2,3)32-14-19(18-9-8-17(27)12-22(18)28)20(15-32)23(33)30-24-29-10-11-31(24)13-16-6-4-5-7-21(16)26/h4-12,19-20H,13-15H2,1-3H3,(H,29,30,33)/t19-,20+/m0/s1

AuxInfo 1/1/N:21,22,23,1,2,4,6,5,3,8,9,7,24,17,18,11,12,10,19,20,14,13,16,15,25,33,31,32,26,29,27,28,30/E:(1,2,3)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;d8;s3;d4;s5d7;s7d10;d6s11;;;;;s10s17;s16s18s19;;;;s11;s21s22s23;s8d15;s9s15s24;s17s18s25;s15s16;d16;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:1.3674,5.044,0;.5035,5.5477,0;7.9978,1.8591,0;1.3689,4.044,0;8.9922,1.7535,0;-.3677,5.0464,0;8.8138,.0275,0;;-.3065,.9519,0;7.4084,1.0449,0;.4976,3.5426,0;9.4032,.8418,0;7.8134,.1249,0;-.3751,4.0413,0;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;4.738,5.4498,0;5.8331,4.5549,0;3.8431,4.3547,0;.4992,2.5426,0;4.8381,4.4548,0;1.0014,0,0;.5007,1.5426,0;5.0133,2.7136,0;2.2646,1.2597,0;2.7976,-.3883,0;10.3981,.7405,0;7.2271,-.6851,0;-1.2418,3.5425,0;1.8008,5.2934,0;.505,6.0477,0;7.7943,2.3159,0;1.8019,3.794,0;9.2854,2.1585,0;-.7996,5.2983,0;9.0194,-.4283,0;-.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;5.6672,.7299,0;4.7748,.6388,0;4.2405,5.3997,0;5.2355,5.4998,0;4.688,5.9473,0;5.783,5.0524,0;5.8831,4.0574,0;6.3306,4.6049,0;3.8932,3.8572,0;3.7931,4.8522,0;3.3456,4.3047,0;.9992,2.5434,0;-.0008,2.5418,0;2.3692,1.7486,0;

Duplicates CHEMBL5196957_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196957_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196957_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196957_p0.sdf

Formula	C₂₅H₂₇ClF₂N₄O
MW	472.97
InChIKey	YJRFLFBDLMXREP-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	5.3265
PSA	50.16
MR	130.086
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.41148
PM7_Total_Energy_ev	-5672.62835
PM7_Electronic_Energy_ev	-52164.80423
PM7_Dipole_Debye	6.84153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	427.89
PM7_COSMO_Volue_cubic_ang	552.2
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	2.717972410203019
OPENEYE_Name	(1~{S},3~{S},4~{R})-1-~{tert}-butyl-~{N}-[1-[(2-chlorophenyl)methyl]imidazol-2-yl]-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide
SMILES	c1ccc(c(c1)Cn2ccnc2NC(=O)C3CN(CC3c4ccc(cc4F)F)C(C)(C)C)Cl
Canonical_SMILES	O=C([C@@H]1CN(C[C@H]1c1ccc(cc1F)F)C(C)(C)C)Nc1nccn1Cc1ccccc1Cl
InChI	1/C25H27ClF2N4O/c1-25(2,3)32-14-19(18-9-8-17(27)12-22(18)28)20(15-32)23(33)30-24-29-10-11-31(24)13-16-6-4-5-7-21(16)26/h4-12,19-20H,13-15H2,1-3H3,(H,29,30,33)/f/h30H
InChI_3D	1S/C25H27ClF2N4O/c1-25(2,3)32-14-19(18-9-8-17(27)12-22(18)28)20(15-32)23(33)30-24-29-10-11-31(24)13-16-6-4-5-7-21(16)26/h4-12,19-20H,13-15H2,1-3H3,(H,29,30,33)/t19-,20+/m0/s1
AuxInfo	1/1/N:21,22,23,1,2,4,6,5,3,8,9,7,24,17,18,11,12,10,19,20,14,13,16,15,25,33,31,32,26,29,27,28,30/E:(1,2,3)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;d8;s3;d4;s5d7;s7d10;d6s11;;;;;s10s17;s16s18s19;;;;s11;s21s22s23;s8d15;s9s15s24;s17s18s25;s15s16;d16;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:1.3674,5.044,0;.5035,5.5477,0;7.9978,1.8591,0;1.3689,4.044,0;8.9922,1.7535,0;-.3677,5.0464,0;8.8138,.0275,0;;-.3065,.9519,0;7.4084,1.0449,0;.4976,3.5426,0;9.4032,.8418,0;7.8134,.1249,0;-.3751,4.0413,0;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;4.738,5.4498,0;5.8331,4.5549,0;3.8431,4.3547,0;.4992,2.5426,0;4.8381,4.4548,0;1.0014,0,0;.5007,1.5426,0;5.0133,2.7136,0;2.2646,1.2597,0;2.7976,-.3883,0;10.3981,.7405,0;7.2271,-.6851,0;-1.2418,3.5425,0;1.8008,5.2934,0;.505,6.0477,0;7.7943,2.3159,0;1.8019,3.794,0;9.2854,2.1585,0;-.7996,5.2983,0;9.0194,-.4283,0;-.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;5.6672,.7299,0;4.7748,.6388,0;4.2405,5.3997,0;5.2355,5.4998,0;4.688,5.9473,0;5.783,5.0524,0;5.8831,4.0574,0;6.3306,4.6049,0;3.8932,3.8572,0;3.7931,4.8522,0;3.3456,4.3047,0;.9992,2.5434,0;-.0008,2.5418,0;2.3692,1.7486,0;
Duplicates	CHEMBL5196957_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196957_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196957_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196957_p0.sdf