CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189504 (103711)

Formula C₃₀H₂₂ClF₃N₂O₂

MW 534.97

InChIKey GJRPAGNTTAPJCC-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.99

logP 8.7862

PSA 45.48

MR 142.879

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.33653

PM7_Total_Energy_ev -6607.29477

PM7_Electronic_Energy_ev -59575.3349

PM7_Dipole_Debye 4.44611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 484.03

PM7_COSMO_Volue_cubic_ang 600.37

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 3.014791787790698

OPENEYE_Name 1-benzyl-1-[[3-(4-chlorophenyl)-5-methyl-benzofuran-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea

SMILES c1ccc(cc1)CN(C(=O)Nc2c(cc(cc2F)F)F)Cc3c(c4cc(ccc4o3)C)c5ccc(cc5)Cl

Canonical_SMILES Cc1ccc2c(c1)c(c1ccc(cc1)Cl)c(o2)CN(C(=O)Nc1c(F)cc(cc1F)F)Cc1ccccc1

InChI 1/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)/f/h35H

InChI_3D 1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)

AuxInfo 1/1/N:28,1,2,3,6,7,8,4,5,10,11,9,12,13,14,29,30,19,18,16,25,22,15,23,24,21,26,17,20,27,38,35,36,37,31,32,33,34/E:(3,4)(5,6)(8,9)(10,11)(14,15)(24,25)(33,34)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;s5;;;;s12;s4d5;s15s16;d6s7;s8d12;;s9d15;d13s14;s13d20;d14s20;s10d11;d17;;s19;s18;s26;s20s27;s27s29s30;d27;s21s26;s22;s23;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s30;s30;s31;/rC:8.0408,3.9757,0;7.0408,3.9785,0;8.5434,3.1111,0;3.9815,-1.4687,0;2.3314,-2.0048,0;6.5382,3.108,0;8.0408,2.2406,0;0,1.0058,0;.868,1.5138,0;4.2921,-2.4247,0;2.642,-2.9608,0;.868,-.4978,0;8.0308,-2.9646,0;9.5359,-2.1013,0;1.736,-.0012,0;3.0028,-1.2636,0;2.6938,-.3125,0;7.0357,2.2346,0;;8.0359,-1.2295,0;1.736,1.0058,0;9.0308,-2.9704,0;7.5308,-2.0985,0;9.041,-1.2265,0;3.6239,-3.1756,0;3.2858,.5023,0;6.5359,-.3635,0;-.8653,-.5013,0;6.5357,1.3685,0;5.0358,.5024,0;7.5359,-.3635,0;6.0358,.5025,0;6.0359,-1.2296,0;2.6938,1.3169,0;9.5271,-3.8386,0;6.5308,-2.0971,0;9.5435,-.3619,0;3.9329,-4.1267,0;8.2908,4.4087,0;6.7914,4.4119,0;9.0434,3.1119,0;4.3156,-1.0967,0;1.8425,-1.9001,0;6.0382,3.1094,0;8.2921,1.8083,0;-.4337,1.2545,0;.868,2.0138,0;4.7815,-2.5273,0;2.3063,-3.3313,0;.8677,-.9978,0;7.7796,-3.3969,0;10.0359,-2.1042,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;6.1027,1.6185,0;6.9688,1.1185,0;5.0358,.0024,0;5.0358,1.0024,0;7.7858,.0695,0;

Duplicates ChEBI189504

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189504.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189504.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189504.sdf

Formula	C₃₀H₂₂ClF₃N₂O₂
MW	534.97
InChIKey	GJRPAGNTTAPJCC-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.99
logP	8.7862
PSA	45.48
MR	142.879
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.33653
PM7_Total_Energy_ev	-6607.29477
PM7_Electronic_Energy_ev	-59575.3349
PM7_Dipole_Debye	4.44611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	484.03
PM7_COSMO_Volue_cubic_ang	600.37
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	3.014791787790698
OPENEYE_Name	1-benzyl-1-[[3-(4-chlorophenyl)-5-methyl-benzofuran-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea
SMILES	c1ccc(cc1)CN(C(=O)Nc2c(cc(cc2F)F)F)Cc3c(c4cc(ccc4o3)C)c5ccc(cc5)Cl
Canonical_SMILES	Cc1ccc2c(c1)c(c1ccc(cc1)Cl)c(o2)CN(C(=O)Nc1c(F)cc(cc1F)F)Cc1ccccc1
InChI	1/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)/f/h35H
InChI_3D	1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)
AuxInfo	1/1/N:28,1,2,3,6,7,8,4,5,10,11,9,12,13,14,29,30,19,18,16,25,22,15,23,24,21,26,17,20,27,38,35,36,37,31,32,33,34/E:(3,4)(5,6)(8,9)(10,11)(14,15)(24,25)(33,34)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;s5;;;;s12;s4d5;s15s16;d6s7;s8d12;;s9d15;d13s14;s13d20;d14s20;s10d11;d17;;s19;s18;s26;s20s27;s27s29s30;d27;s21s26;s22;s23;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s30;s30;s31;/rC:8.0408,3.9757,0;7.0408,3.9785,0;8.5434,3.1111,0;3.9815,-1.4687,0;2.3314,-2.0048,0;6.5382,3.108,0;8.0408,2.2406,0;0,1.0058,0;.868,1.5138,0;4.2921,-2.4247,0;2.642,-2.9608,0;.868,-.4978,0;8.0308,-2.9646,0;9.5359,-2.1013,0;1.736,-.0012,0;3.0028,-1.2636,0;2.6938,-.3125,0;7.0357,2.2346,0;;8.0359,-1.2295,0;1.736,1.0058,0;9.0308,-2.9704,0;7.5308,-2.0985,0;9.041,-1.2265,0;3.6239,-3.1756,0;3.2858,.5023,0;6.5359,-.3635,0;-.8653,-.5013,0;6.5357,1.3685,0;5.0358,.5024,0;7.5359,-.3635,0;6.0358,.5025,0;6.0359,-1.2296,0;2.6938,1.3169,0;9.5271,-3.8386,0;6.5308,-2.0971,0;9.5435,-.3619,0;3.9329,-4.1267,0;8.2908,4.4087,0;6.7914,4.4119,0;9.0434,3.1119,0;4.3156,-1.0967,0;1.8425,-1.9001,0;6.0382,3.1094,0;8.2921,1.8083,0;-.4337,1.2545,0;.868,2.0138,0;4.7815,-2.5273,0;2.3063,-3.3313,0;.8677,-.9978,0;7.7796,-3.3969,0;10.0359,-2.1042,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;6.1027,1.6185,0;6.9688,1.1185,0;5.0358,.0024,0;5.0358,1.0024,0;7.7858,.0695,0;
Duplicates	ChEBI189504
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189504.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189504.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189504.sdf