CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182531_m1_s0_p7 (97596)

Formula C₁₄H₂₁ClF₃N₂O

MW 325.79

InChIKey KGOIKOVSEVRHNH-XKMGRHKZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 6

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 3.79

logP 3.3076

PSA 62.86

MR 79.9256

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.0462

PM7_Total_Energy_ev -4329.77187

PM7_Electronic_Energy_ev -28879.41705

PM7_Dipole_Debye 14.05679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.858

PM7_LUMO_Energy_ev -3.629

PM7_COSMO_Area_square_ang 328.45

PM7_COSMO_Volue_cubic_ang 376.21

PM7_Electron_Affinity_ev 3.629

PM7_Ionization_Energy_ev 11.858

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -7.7435

PM7_Electronigativity_ev 7.7435

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 7.286643851014704

OPENEYE_Name [(2~{S})-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]-(1,1-dimethylpropyl)ammonium

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

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

InChI 1/C14H20ClF3N2O/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8/h5-6,11,20-21H,4,7,19H2,1-3H3/p+1/fC14H21ClF3N2O/h20H/q+1

InChI_3D 1S/C14H20ClF3N2O/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8/h5-6,11,20-21H,4,7,19H2,1-3H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:7,8,9,10,1,2,11,3,4,6,12,5,14,13,21,18,19,20,15,16,17/E:(2,3)(16,17,18)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNN+OFFFClHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;s7;;s3s11;s4;s8s9s10;s5;s11s14;s12;s13;s13;s13;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s15;s15;s16;s17;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.9596,-3.6022,0;.2722,-3.465,0;.6363,-2.0984,0;-1.0943,-3.1009,0;-1.2315,-.8691,0;-1.7328,-.0038,0;2.3818,-.3797,0;-.229,-2.5997,0;1.735,2.0001,0;-.7303,-1.7344,0;-2.2341,.8615,0;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;-1.709,-4.0348,0;-2.2103,-3.1695,0;-2.3923,-3.8528,0;.7049,-3.2143,0;-.1604,-3.7156,0;.5229,-3.8976,0;.8869,-2.531,0;.3856,-1.6657,0;1.0689,-1.8478,0;-1.345,-2.6683,0;-.8437,-3.5336,0;-.7989,-.6184,0;-1.6642,-1.1197,0;-2.1654,-.2544,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.1629,-1.985,0;-2.7341,.8608,0;-.2976,-1.4837,0;

Duplicates ChEBI182531_m1_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182531_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182531_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182531_m1_s0_p7.sdf

Formula	C₁₄H₂₁ClF₃N₂O
MW	325.79
InChIKey	KGOIKOVSEVRHNH-XKMGRHKZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	6
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	3.79
logP	3.3076
PSA	62.86
MR	79.9256
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.0462
PM7_Total_Energy_ev	-4329.77187
PM7_Electronic_Energy_ev	-28879.41705
PM7_Dipole_Debye	14.05679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.858
PM7_LUMO_Energy_ev	-3.629
PM7_COSMO_Area_square_ang	328.45
PM7_COSMO_Volue_cubic_ang	376.21
PM7_Electron_Affinity_ev	3.629
PM7_Ionization_Energy_ev	11.858
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-7.7435
PM7_Electronigativity_ev	7.7435
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	7.286643851014704
OPENEYE_Name	[(2~{S})-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]-(1,1-dimethylpropyl)ammonium
SMILES	c1c(cc(c(c1C(F)(F)F)N)Cl)C(C[NH2+]C(C)(C)CC)O
Canonical_SMILES	CCC([NH2+]C[C@H](c1cc(Cl)c(c(c1)C(F)(F)F)N)O)(C)C
InChI	1/C14H20ClF3N2O/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8/h5-6,11,20-21H,4,7,19H2,1-3H3/p+1/fC14H21ClF3N2O/h20H/q+1
InChI_3D	1S/C14H20ClF3N2O/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8/h5-6,11,20-21H,4,7,19H2,1-3H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:7,8,9,10,1,2,11,3,4,6,12,5,14,13,21,18,19,20,15,16,17/E:(2,3)(16,17,18)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNN+OFFFClHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;s7;;s3s11;s4;s8s9s10;s5;s11s14;s12;s13;s13;s13;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s15;s15;s16;s17;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.9596,-3.6022,0;.2722,-3.465,0;.6363,-2.0984,0;-1.0943,-3.1009,0;-1.2315,-.8691,0;-1.7328,-.0038,0;2.3818,-.3797,0;-.229,-2.5997,0;1.735,2.0001,0;-.7303,-1.7344,0;-2.2341,.8615,0;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;-1.709,-4.0348,0;-2.2103,-3.1695,0;-2.3923,-3.8528,0;.7049,-3.2143,0;-.1604,-3.7156,0;.5229,-3.8976,0;.8869,-2.531,0;.3856,-1.6657,0;1.0689,-1.8478,0;-1.345,-2.6683,0;-.8437,-3.5336,0;-.7989,-.6184,0;-1.6642,-1.1197,0;-2.1654,-.2544,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.1629,-1.985,0;-2.7341,.8608,0;-.2976,-1.4837,0;
Duplicates	ChEBI182531_m1_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182531_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182531_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182531_m1_s0_p7.sdf