CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194901_p0 (2537554)

Formula C₂₈H₂₈F₂N₄O

MW 474.56

InChIKey XZRAQIJIUMYBCW-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 5.72

logP 5.7672

PSA 50.16

MR 138.17

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.32818

PM7_Total_Energy_ev -5787.31082

PM7_Electronic_Energy_ev -54656.43094

PM7_Dipole_Debye 6.05068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 444.83

PM7_COSMO_Volue_cubic_ang 570.75

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 2.826480999744963

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

SMILES c1ccc(cc1)n2c3ccccc3nc2NC(=O)C4CN(CC4c5ccc(cc5F)F)C(C)(C)C

Canonical_SMILES Fc1ccc(c(c1)F)[C@@H]1CN(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)/f/h32H

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)/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:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.6242,4.1798,0;;0,1.0058,0;4.2954,3.4386,0;2.6454,3.9748,0;4.9077,-3.2315,0;.868,-.4979,0;.868,1.5137,0;3.9848,2.4826,0;2.3347,3.0188,0;4.5996,-4.1829,0;6.2487,-4.7222,0;5.8913,-3.0245,0;1.736,-.0013,0;1.736,1.0058,0;3.0029,2.2678,0;5.2651,-4.9293,0;6.5668,-3.7688,0;3.2858,.5022,0;4.7858,-.3637,0;7.3447,-1.7646,0;7.5152,-.1538,0;6.4304,-1.3596,0;6.5358,-.3636,0;10.7514,-1.3176,0;9.864,-.2165,0;9.6504,-2.2051,0;9.7572,-1.2108,0;2.6938,-.3126,0;2.6938,1.3168,0;8.0172,-1.0239,0;4.2858,.5023,0;4.2859,-1.2298,0;4.9528,-5.8793,0;7.5454,-3.5628,0;3.7787,4.6554,0;-.4327,-.2506,0;-.4337,1.2545,0;4.7844,3.5432,0;2.3114,4.3469,0;4.5733,-2.8598,0;.8677,-.9979,0;.868,2.0137,0;4.3204,2.112,0;1.8453,2.9163,0;4.1103,-4.2859,0;6.5815,-5.0955,0;7.0946,-2.1975,0;7.7485,-2.0593,0;7.9719,.0497,0;7.3602,.3216,0;5.9413,-1.2557,0;6.4832,.1336,0;10.698,-1.8148,0;10.8048,-.8205,0;11.2486,-1.371,0;9.3668,-.1632,0;10.3611,-.2699,0;9.9173,.2806,0;9.1532,-2.1517,0;10.1475,-2.2585,0;9.597,-2.7023,0;4.5358,.9353,0;

Duplicates CHEMBL5194901_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194901_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194901_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194901_p0.sdf

Formula	C₂₈H₂₈F₂N₄O
MW	474.56
InChIKey	XZRAQIJIUMYBCW-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	5.72
logP	5.7672
PSA	50.16
MR	138.17
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.32818
PM7_Total_Energy_ev	-5787.31082
PM7_Electronic_Energy_ev	-54656.43094
PM7_Dipole_Debye	6.05068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	444.83
PM7_COSMO_Volue_cubic_ang	570.75
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	2.826480999744963
OPENEYE_Name	(1~{S},3~{S},4~{R})-1-~{tert}-butyl-4-(2,4-difluorophenyl)-~{N}-(1-phenylbenzimidazol-2-yl)pyrrolidine-3-carboxamide
SMILES	c1ccc(cc1)n2c3ccccc3nc2NC(=O)C4CN(CC4c5ccc(cc5F)F)C(C)(C)C
Canonical_SMILES	Fc1ccc(c(c1)F)[C@@H]1CN(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)/f/h32H
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)/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:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.6242,4.1798,0;;0,1.0058,0;4.2954,3.4386,0;2.6454,3.9748,0;4.9077,-3.2315,0;.868,-.4979,0;.868,1.5137,0;3.9848,2.4826,0;2.3347,3.0188,0;4.5996,-4.1829,0;6.2487,-4.7222,0;5.8913,-3.0245,0;1.736,-.0013,0;1.736,1.0058,0;3.0029,2.2678,0;5.2651,-4.9293,0;6.5668,-3.7688,0;3.2858,.5022,0;4.7858,-.3637,0;7.3447,-1.7646,0;7.5152,-.1538,0;6.4304,-1.3596,0;6.5358,-.3636,0;10.7514,-1.3176,0;9.864,-.2165,0;9.6504,-2.2051,0;9.7572,-1.2108,0;2.6938,-.3126,0;2.6938,1.3168,0;8.0172,-1.0239,0;4.2858,.5023,0;4.2859,-1.2298,0;4.9528,-5.8793,0;7.5454,-3.5628,0;3.7787,4.6554,0;-.4327,-.2506,0;-.4337,1.2545,0;4.7844,3.5432,0;2.3114,4.3469,0;4.5733,-2.8598,0;.8677,-.9979,0;.868,2.0137,0;4.3204,2.112,0;1.8453,2.9163,0;4.1103,-4.2859,0;6.5815,-5.0955,0;7.0946,-2.1975,0;7.7485,-2.0593,0;7.9719,.0497,0;7.3602,.3216,0;5.9413,-1.2557,0;6.4832,.1336,0;10.698,-1.8148,0;10.8048,-.8205,0;11.2486,-1.371,0;9.3668,-.1632,0;10.3611,-.2699,0;9.9173,.2806,0;9.1532,-2.1517,0;10.1475,-2.2585,0;9.597,-2.7023,0;4.5358,.9353,0;
Duplicates	CHEMBL5194901_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194901_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194901_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194901_p0.sdf