CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193947 (2536505)

Formula C₂₈H₂₆F₂N₄O₂

MW 488.54

InChIKey VIPWDJIMPQTSHD-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 5.29108

PSA 85.23

MR 136.138

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.98513

PM7_Total_Energy_ev -6056.7626

PM7_Electronic_Energy_ev -53430.72211

PM7_Dipole_Debye 9.16207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 485.51

PM7_COSMO_Volue_cubic_ang 586.49

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.891078288918365

OPENEYE_Name 1-[(1~{S})-1-[(4-cyanophenyl)methyl]-2-(7-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-oxo-ethyl]-3-(4-fluorophenyl)urea

SMILES C(#N)c1ccc(cc1)CC(C(=O)N2Cc3cc(ccc3C(C2)(C)C)F)NC(=O)Nc4ccc(cc4)F

Canonical_SMILES N#Cc1ccc(cc1)C[C@@H](C(=O)N1Cc2cc(F)ccc2C(C1)(C)C)NC(=O)Nc1ccc(cc1)F

InChI 1/C28H26F2N4O2/c1-28(2)17-34(16-20-14-22(30)9-12-24(20)28)26(35)25(13-18-3-5-19(15-31)6-4-18)33-27(36)32-23-10-7-21(29)8-11-23/h3-12,14,25H,13,16-17H2,1-2H3,(H2,32,33,36)/f/h32-33H

InChI_3D 1S/C28H26F2N4O2/c1-28(2)17-34(16-20-14-22(30)9-12-24(20)28)26(35)25(13-18-3-5-19(15-31)6-4-18)33-27(36)32-23-10-7-21(29)8-11-23/h3-12,14,25H,13,16-17H2,1-2H3,(H2,32,33,36)/t25-/m0/s1

AuxInfo 1/1/N:25,26,5,6,2,3,10,11,9,7,8,4,27,12,1,22,23,16,13,15,18,19,17,14,28,20,21,24,35,36,29,31,32,30,33,34/E:(1,2)(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;;;d4;d7;s8;;s1s2d3;s4;s12d14;s5d6;s7d8;s10d11;s9d12;;;s15;;s14s23;s24;s24;s16;s20s27;t1;s20s22s23;s17s21;s21s28;d20;d21;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s31;s32;/rC:9.5425,-1.5362,0;7.8119,-1.5294,0;8.6874,-.0315,0;.8707,-.4993,0;6.9441,-1.0222,0;7.8196,.4757,0;4.2353,4.4586,0;5.7424,5.3181,0;;3.7373,5.3318,0;5.2445,6.1913,0;.8707,1.5185,0;8.6792,-1.0315,0;1.7371,0,0;1.7414,1.0089,0;6.9435,-.0171,0;5.2353,4.4562,0;4.2394,6.2026,0;0,1.0089,0;4.3535,1.4968,0;5.2261,2.7242,0;2.6125,1.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.7207,-1.8526,0;1.4722,-1.8401,0;6.0802,.4875,0;5.2168,.9922,0;10.4059,-2.0408,0;3.4848,1.0014,0;5.7307,3.5875,0;5.7214,1.8555,0;4.3588,2.4968,0;4.2261,2.7295,0;3.744,7.0713,0;-.8675,1.5063,0;7.81,-2.0294,0;9.1221,.2155,0;.8712,-.9993,0;6.5105,-1.2712,0;7.8237,.9757,0;3.9836,4.0266,0;6.2424,5.3147,0;-.4326,-.2506,0;3.2373,5.333,0;5.4981,6.6222,0;.8707,2.0185,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.1056,-1.5336,0;3.3357,-2.1717,0;4.0397,-2.2376,0;1.8536,-2.1635,0;1.0908,-1.5168,0;1.1488,-2.2215,0;5.8279,.0559,0;6.3325,.9192,0;4.9645,.5605,0;6.2307,3.5849,0;6.2214,1.8528,0;

Duplicates CHEMBL5193947

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193947.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193947.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193947.sdf

Formula	C₂₈H₂₆F₂N₄O₂
MW	488.54
InChIKey	VIPWDJIMPQTSHD-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	5.29108
PSA	85.23
MR	136.138
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.98513
PM7_Total_Energy_ev	-6056.7626
PM7_Electronic_Energy_ev	-53430.72211
PM7_Dipole_Debye	9.16207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	485.51
PM7_COSMO_Volue_cubic_ang	586.49
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.891078288918365
OPENEYE_Name	1-[(1~{S})-1-[(4-cyanophenyl)methyl]-2-(7-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-oxo-ethyl]-3-(4-fluorophenyl)urea
SMILES	C(#N)c1ccc(cc1)CC(C(=O)N2Cc3cc(ccc3C(C2)(C)C)F)NC(=O)Nc4ccc(cc4)F
Canonical_SMILES	N#Cc1ccc(cc1)C[C@@H](C(=O)N1Cc2cc(F)ccc2C(C1)(C)C)NC(=O)Nc1ccc(cc1)F
InChI	1/C28H26F2N4O2/c1-28(2)17-34(16-20-14-22(30)9-12-24(20)28)26(35)25(13-18-3-5-19(15-31)6-4-18)33-27(36)32-23-10-7-21(29)8-11-23/h3-12,14,25H,13,16-17H2,1-2H3,(H2,32,33,36)/f/h32-33H
InChI_3D	1S/C28H26F2N4O2/c1-28(2)17-34(16-20-14-22(30)9-12-24(20)28)26(35)25(13-18-3-5-19(15-31)6-4-18)33-27(36)32-23-10-7-21(29)8-11-23/h3-12,14,25H,13,16-17H2,1-2H3,(H2,32,33,36)/t25-/m0/s1
AuxInfo	1/1/N:25,26,5,6,2,3,10,11,9,7,8,4,27,12,1,22,23,16,13,15,18,19,17,14,28,20,21,24,35,36,29,31,32,30,33,34/E:(1,2)(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;;;d4;d7;s8;;s1s2d3;s4;s12d14;s5d6;s7d8;s10d11;s9d12;;;s15;;s14s23;s24;s24;s16;s20s27;t1;s20s22s23;s17s21;s21s28;d20;d21;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s31;s32;/rC:9.5425,-1.5362,0;7.8119,-1.5294,0;8.6874,-.0315,0;.8707,-.4993,0;6.9441,-1.0222,0;7.8196,.4757,0;4.2353,4.4586,0;5.7424,5.3181,0;;3.7373,5.3318,0;5.2445,6.1913,0;.8707,1.5185,0;8.6792,-1.0315,0;1.7371,0,0;1.7414,1.0089,0;6.9435,-.0171,0;5.2353,4.4562,0;4.2394,6.2026,0;0,1.0089,0;4.3535,1.4968,0;5.2261,2.7242,0;2.6125,1.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.7207,-1.8526,0;1.4722,-1.8401,0;6.0802,.4875,0;5.2168,.9922,0;10.4059,-2.0408,0;3.4848,1.0014,0;5.7307,3.5875,0;5.7214,1.8555,0;4.3588,2.4968,0;4.2261,2.7295,0;3.744,7.0713,0;-.8675,1.5063,0;7.81,-2.0294,0;9.1221,.2155,0;.8712,-.9993,0;6.5105,-1.2712,0;7.8237,.9757,0;3.9836,4.0266,0;6.2424,5.3147,0;-.4326,-.2506,0;3.2373,5.333,0;5.4981,6.6222,0;.8707,2.0185,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;4.1056,-1.5336,0;3.3357,-2.1717,0;4.0397,-2.2376,0;1.8536,-2.1635,0;1.0908,-1.5168,0;1.1488,-2.2215,0;5.8279,.0559,0;6.3325,.9192,0;4.9645,.5605,0;6.2307,3.5849,0;6.2214,1.8528,0;
Duplicates	CHEMBL5193947
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193947.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193947.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193947.sdf