CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182531_m1_s0_p0 (97595)

Formula C₁₄H₂₀ClF₃N₂O

MW 324.78

InChIKey KGOIKOVSEVRHNH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 4.7247

PSA 58.28

MR 78.6679

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.67677

PM7_Total_Energy_ev -4322.37262

PM7_Electronic_Energy_ev -28427.36454

PM7_Dipole_Debye 2.84084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 327.71

PM7_COSMO_Volue_cubic_ang 374.07

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 8.261

PM7_Global_Hardness_ev 4.1305

PM7_Global_Softness_ev 0.242101440503571

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -1.032625

PM7_Electrophilicity_ev 2.9618523483839727

OPENEYE_Name (1~{S})-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(1,1-dimethylpropylamino)ethanol

SMILES c1c(cc(c(c1C(F)(F)F)N)Cl)C(CNC(C)(C)CC)O

Canonical_SMILES CCC(NC[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

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/t11-/m1/s1

AuxInfo 1/0/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)/rA:41cCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-5.4619,-2.0092,0;-3.4605,-3.0063,0;-2.4619,-2.0048,0;-4.4619,-2.0077,0;-2.5981,-.505,0;-1.7328,-.0038,0;2.3818,-.3797,0;-3.4619,-2.0063,0;1.735,2.0001,0;-3.4634,-1.0063,0;-1.2315,-.8691,0;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;-5.4612,-2.5092,0;-5.4627,-1.5092,0;-5.9619,-2.0099,0;-3.9605,-3.007,0;-2.9605,-3.0055,0;-3.4598,-3.5063,0;-2.4612,-2.5048,0;-2.4627,-1.5048,0;-1.9619,-2.0041,0;-4.4612,-2.5077,0;-4.4627,-1.5077,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-1.9834,.4289,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.8968,-.7569,0;-.7315,-.8683,0;

Duplicates ChEBI182531_m1_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182531_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182531_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182531_m1_s0_p0.sdf

Formula	C₁₄H₂₀ClF₃N₂O
MW	324.78
InChIKey	KGOIKOVSEVRHNH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	4.7247
PSA	58.28
MR	78.6679
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.67677
PM7_Total_Energy_ev	-4322.37262
PM7_Electronic_Energy_ev	-28427.36454
PM7_Dipole_Debye	2.84084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	327.71
PM7_COSMO_Volue_cubic_ang	374.07
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	8.261
PM7_Global_Hardness_ev	4.1305
PM7_Global_Softness_ev	0.242101440503571
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-1.032625
PM7_Electrophilicity_ev	2.9618523483839727
OPENEYE_Name	(1~{S})-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(1,1-dimethylpropylamino)ethanol
SMILES	c1c(cc(c(c1C(F)(F)F)N)Cl)C(CNC(C)(C)CC)O
Canonical_SMILES	CCC(NC[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
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/t11-/m1/s1
AuxInfo	1/0/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)/rA:41cCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-5.4619,-2.0092,0;-3.4605,-3.0063,0;-2.4619,-2.0048,0;-4.4619,-2.0077,0;-2.5981,-.505,0;-1.7328,-.0038,0;2.3818,-.3797,0;-3.4619,-2.0063,0;1.735,2.0001,0;-3.4634,-1.0063,0;-1.2315,-.8691,0;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;-5.4612,-2.5092,0;-5.4627,-1.5092,0;-5.9619,-2.0099,0;-3.9605,-3.007,0;-2.9605,-3.0055,0;-3.4598,-3.5063,0;-2.4612,-2.5048,0;-2.4627,-1.5048,0;-1.9619,-2.0041,0;-4.4612,-2.5077,0;-4.4627,-1.5077,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-1.9834,.4289,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.8968,-.7569,0;-.7315,-.8683,0;
Duplicates	ChEBI182531_m1_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182531_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182531_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182531_m1_s0_p0.sdf