CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196957_p7 (2539803)

Formula C₂₅H₂₈ClF₂N₄O

MW 473.98

InChIKey YJRFLFBDLMXREP-MXFMALCWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

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 0

XLogP3 0

XLogP 4.89

logP 5.5407

PSA 51.36

MR 131.048

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.34048

PM7_Total_Energy_ev -5680.30249

PM7_Electronic_Energy_ev -52171.69213

PM7_Dipole_Debye 6.27222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.308

PM7_LUMO_Energy_ev -3.307

PM7_COSMO_Area_square_ang 437.1

PM7_COSMO_Volue_cubic_ang 555.13

PM7_Electron_Affinity_ev 3.307

PM7_Ionization_Energy_ev 11.308

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -7.3075

PM7_Electronigativity_ev 7.3075

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 6.674110267466567

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

SMILES c1ccc(c(c1)Cn2ccnc2NC(=O)C3C[NH+](CC3c4ccc(cc4F)F)C(C)(C)C)Cl

Canonical_SMILES O=C([C@@H]1C[N@H+](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)/p+1/fC25H28ClF2N4O/h30,32H/q+1

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)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:1.3674,5.044,0;.5035,5.5477,0;4.7916,-1.0184,0;1.3689,4.044,0;4.7894,-2.0184,0;-.3677,5.0464,0;6.5246,-2.027,0;;-.3065,.9519,0;5.6646,-.5201,0;.4976,3.5426,0;5.6515,-2.5252,0;6.5355,-1.0219,0;-.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;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;-1.2418,3.5425,0;1.8008,5.2934,0;.505,6.0477,0;4.3594,-.7668,0;1.8019,3.794,0;4.3552,-2.2662,0;-.7996,5.2983,0;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 CHEMBL5196957_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196957_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196957_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196957_p7.sdf

Formula	C₂₅H₂₈ClF₂N₄O
MW	473.98
InChIKey	YJRFLFBDLMXREP-MXFMALCWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
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	0
XLogP3	0
XLogP	4.89
logP	5.5407
PSA	51.36
MR	131.048
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.34048
PM7_Total_Energy_ev	-5680.30249
PM7_Electronic_Energy_ev	-52171.69213
PM7_Dipole_Debye	6.27222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.308
PM7_LUMO_Energy_ev	-3.307
PM7_COSMO_Area_square_ang	437.1
PM7_COSMO_Volue_cubic_ang	555.13
PM7_Electron_Affinity_ev	3.307
PM7_Ionization_Energy_ev	11.308
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-7.3075
PM7_Electronigativity_ev	7.3075
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	6.674110267466567
OPENEYE_Name	(1~{S},3~{S},4~{R})-1-~{tert}-butyl-~{N}-[1-[(2-chlorophenyl)methyl]imidazol-2-yl]-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxamide
SMILES	c1ccc(c(c1)Cn2ccnc2NC(=O)C3C[NH+](CC3c4ccc(cc4F)F)C(C)(C)C)Cl
Canonical_SMILES	O=C([C@@H]1C[N@H+](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)/p+1/fC25H28ClF2N4O/h30,32H/q+1
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)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:1.3674,5.044,0;.5035,5.5477,0;4.7916,-1.0184,0;1.3689,4.044,0;4.7894,-2.0184,0;-.3677,5.0464,0;6.5246,-2.027,0;;-.3065,.9519,0;5.6646,-.5201,0;.4976,3.5426,0;5.6515,-2.5252,0;6.5355,-1.0219,0;-.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;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;-1.2418,3.5425,0;1.8008,5.2934,0;.505,6.0477,0;4.3594,-.7668,0;1.8019,3.794,0;4.3552,-2.2662,0;-.7996,5.2983,0;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	CHEMBL5196957_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196957_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196957_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196957_p7.sdf