CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5135_s0 (2177)

Formula C₂₆H₂₂ClF₃N₂O₃

MW 502.92

InChIKey INISTDXBRIBGOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.98

logP 7.46868

PSA 71.35

MR 126.639

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.21822

PM7_Total_Energy_ev -6412.02883

PM7_Electronic_Energy_ev -53255.05603

PM7_Dipole_Debye 8.45918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 467.47

PM7_COSMO_Volue_cubic_ang 584.03

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 2.9396384629208097

OPENEYE_Name [(~{R})-cyano-(3-phenoxyphenyl)methyl] (2~{S})-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-butanoate

SMILES C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C(C(C)C)Nc3ccc(cc3Cl)C(F)(F)F

Canonical_SMILES N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F

InChI 1/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3

InChI_3D 1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23-,24-/m0/s1

AuxInfo 1/0/N:21,22,2,3,4,5,6,9,10,11,7,8,12,13,1,25,14,15,17,18,19,16,23,24,20,26,35,32,33,34,27,28,29,30,31/E:(1,2)(4,5)(8,9)(28,29,30)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;d7;s3;d4;s5;;;s6d12;s7d13;s8;d9s10;d11s12;s13d16;;;;s1s14;s20;s21s22s24;s15;t1;s16s24;d20;s17s18;s20s23;s26;s26;s26;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s24;s25;s28;/rC:-1.7454,7.0181,0;;-.8675,.4975,0;.8675,.4975,0;-2.61,3.5156,0;-2.6071,4.5156,0;4.0082,5.0227,0;3.1414,5.5214,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.013,0;-.872,4.5155,0;3.1472,3.5163,0;-1.7425,5.0181,0;4.0155,4.0227,0;2.2731,5.015,0;0,2.0104,0;-.866,3.5104,0;2.2716,4.0098,0;-.2452,6.8863,0;1.7534,7.8892,0;2.7548,6.8907,0;-1.7439,6.0181,0;.7548,6.8878,0;1.7548,6.8892,0;4.8844,3.5278,0;-1.7468,8.0181,0;.7563,5.8878,0;-.7465,7.7516,0;0,3.0104,0;-.7439,6.0196,0;4.3895,2.6588,0;5.3793,4.3967,0;5.7534,3.0328,0;1.4077,3.506,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,3.2662,0;-3.0401,4.7656,0;4.4401,5.2746,0;3.1399,6.0214,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,2.513,0;-.4397,4.7668,0;3.1508,3.0163,0;1.2534,7.8885,0;2.2534,7.89,0;1.7526,8.3892,0;2.7541,7.3907,0;2.7555,6.3907,0;3.2548,6.8914,0;-2.2439,6.0174,0;.7541,7.3878,0;1.7555,6.3892,0;.3236,5.6372,0;

Duplicates ChEBI5135_s0;ChEBI39367_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5135_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5135_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5135_s0.sdf

Formula	C₂₆H₂₂ClF₃N₂O₃
MW	502.92
InChIKey	INISTDXBRIBGOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.98
logP	7.46868
PSA	71.35
MR	126.639
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.21822
PM7_Total_Energy_ev	-6412.02883
PM7_Electronic_Energy_ev	-53255.05603
PM7_Dipole_Debye	8.45918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	467.47
PM7_COSMO_Volue_cubic_ang	584.03
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	2.9396384629208097
OPENEYE_Name	[(~{R})-cyano-(3-phenoxyphenyl)methyl] (2~{S})-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-butanoate
SMILES	C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C(C(C)C)Nc3ccc(cc3Cl)C(F)(F)F
Canonical_SMILES	N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F
InChI	1/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3
InChI_3D	1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23-,24-/m0/s1
AuxInfo	1/0/N:21,22,2,3,4,5,6,9,10,11,7,8,12,13,1,25,14,15,17,18,19,16,23,24,20,26,35,32,33,34,27,28,29,30,31/E:(1,2)(4,5)(8,9)(28,29,30)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;d7;s3;d4;s5;;;s6d12;s7d13;s8;d9s10;d11s12;s13d16;;;;s1s14;s20;s21s22s24;s15;t1;s16s24;d20;s17s18;s20s23;s26;s26;s26;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s24;s25;s28;/rC:-1.7454,7.0181,0;;-.8675,.4975,0;.8675,.4975,0;-2.61,3.5156,0;-2.6071,4.5156,0;4.0082,5.0227,0;3.1414,5.5214,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.013,0;-.872,4.5155,0;3.1472,3.5163,0;-1.7425,5.0181,0;4.0155,4.0227,0;2.2731,5.015,0;0,2.0104,0;-.866,3.5104,0;2.2716,4.0098,0;-.2452,6.8863,0;1.7534,7.8892,0;2.7548,6.8907,0;-1.7439,6.0181,0;.7548,6.8878,0;1.7548,6.8892,0;4.8844,3.5278,0;-1.7468,8.0181,0;.7563,5.8878,0;-.7465,7.7516,0;0,3.0104,0;-.7439,6.0196,0;4.3895,2.6588,0;5.3793,4.3967,0;5.7534,3.0328,0;1.4077,3.506,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,3.2662,0;-3.0401,4.7656,0;4.4401,5.2746,0;3.1399,6.0214,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,2.513,0;-.4397,4.7668,0;3.1508,3.0163,0;1.2534,7.8885,0;2.2534,7.89,0;1.7526,8.3892,0;2.7541,7.3907,0;2.7555,6.3907,0;3.2548,6.8914,0;-2.2439,6.0174,0;.7541,7.3878,0;1.7555,6.3892,0;.3236,5.6372,0;
Duplicates	ChEBI5135_s0;ChEBI39367_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5135_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5135_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5135_s0.sdf