CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31791_m1_s0_p7 (9784)

Formula C₁₃H₁₉ClF₃N₂O

MW 311.76

InChIKey JSJCTEKTBOKRST-CKLUUFNYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 2.9175

PSA 62.86

MR 75.1186

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.7639

PM7_Total_Energy_ev -4179.8312

PM7_Electronic_Energy_ev -26670.00052

PM7_Dipole_Debye 14.97044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.87

PM7_LUMO_Energy_ev -3.649

PM7_COSMO_Area_square_ang 315.62

PM7_COSMO_Volue_cubic_ang 352.82

PM7_Electron_Affinity_ev 3.649

PM7_Ionization_Energy_ev 11.87

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -7.7595

PM7_Electronigativity_ev 7.7595

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 7.323907097676682

OPENEYE_Name [(2~{S})-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]-~{tert}-butyl-ammonium

SMILES c1c(cc(c(c1C(F)(F)F)N)Cl)C(C[NH2+]C(C)(C)C)O

Canonical_SMILES O[C@@H](c1cc(Cl)c(c(c1)C(F)(F)F)N)C[NH2+]C(C)(C)C

InChI 1/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3/p+1/fC13H19ClF3N2O/h19H/q+1

InChI_3D 1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3/p+1/t10-/m1/s1

AuxInfo 1/1/N:7,8,9,1,2,10,3,4,6,11,5,13,12,20,17,18,19,14,15,16/E:(1,2,3)(15,16,17)/F:m/E:m/rA:39cCCCCCCCCCCCCCNN+OFFFClHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;;s3s10;s4;s7s8s9;s5;s10s13;s11;s12;s12;s12;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s14;s14;s15;s16;s15;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-5.843,-2.3847,0;-4.4764,-2.7488,0;-5.4789,-1.0182,0;-3.2471,-.881,0;-2.3818,-.3797,0;2.3818,-.3797,0;-4.9777,-1.8835,0;1.735,2.0001,0;-4.1124,-1.3822,0;-1.8805,-1.245,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-6.0936,-1.9521,0;-5.5923,-2.8174,0;-6.2756,-2.6354,0;-4.9091,-2.9994,0;-4.0438,-2.4981,0;-4.2258,-3.1814,0;-5.0463,-.7675,0;-5.9116,-1.2688,0;-5.7296,-.5855,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;-2.6324,.053,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.8617,-1.8149,0;-2.1299,-1.6784,0;-4.363,-.9496,0;

Duplicates ChEBI31791_m1_s0_p7;ChEBI135325_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31791_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31791_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31791_m1_s0_p7.sdf

Formula	C₁₃H₁₉ClF₃N₂O
MW	311.76
InChIKey	JSJCTEKTBOKRST-CKLUUFNYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	2.9175
PSA	62.86
MR	75.1186
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.7639
PM7_Total_Energy_ev	-4179.8312
PM7_Electronic_Energy_ev	-26670.00052
PM7_Dipole_Debye	14.97044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.87
PM7_LUMO_Energy_ev	-3.649
PM7_COSMO_Area_square_ang	315.62
PM7_COSMO_Volue_cubic_ang	352.82
PM7_Electron_Affinity_ev	3.649
PM7_Ionization_Energy_ev	11.87
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-7.7595
PM7_Electronigativity_ev	7.7595
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	7.323907097676682
OPENEYE_Name	[(2~{S})-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]-~{tert}-butyl-ammonium
SMILES	c1c(cc(c(c1C(F)(F)F)N)Cl)C(C[NH2+]C(C)(C)C)O
Canonical_SMILES	O[C@@H](c1cc(Cl)c(c(c1)C(F)(F)F)N)C[NH2+]C(C)(C)C
InChI	1/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3/p+1/fC13H19ClF3N2O/h19H/q+1
InChI_3D	1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3/p+1/t10-/m1/s1
AuxInfo	1/1/N:7,8,9,1,2,10,3,4,6,11,5,13,12,20,17,18,19,14,15,16/E:(1,2,3)(15,16,17)/F:m/E:m/rA:39cCCCCCCCCCCCCCNN+OFFFClHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;;s3s10;s4;s7s8s9;s5;s10s13;s11;s12;s12;s12;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s14;s14;s15;s16;s15;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-5.843,-2.3847,0;-4.4764,-2.7488,0;-5.4789,-1.0182,0;-3.2471,-.881,0;-2.3818,-.3797,0;2.3818,-.3797,0;-4.9777,-1.8835,0;1.735,2.0001,0;-4.1124,-1.3822,0;-1.8805,-1.245,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-6.0936,-1.9521,0;-5.5923,-2.8174,0;-6.2756,-2.6354,0;-4.9091,-2.9994,0;-4.0438,-2.4981,0;-4.2258,-3.1814,0;-5.0463,-.7675,0;-5.9116,-1.2688,0;-5.7296,-.5855,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;-2.6324,.053,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.8617,-1.8149,0;-2.1299,-1.6784,0;-4.363,-.9496,0;
Duplicates	ChEBI31791_m1_s0_p7;ChEBI135325_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31791_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31791_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31791_m1_s0_p7.sdf