CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31791_m1_s0_p0 (9783)

Formula C₁₃H₁₈ClF₃N₂O

MW 310.75

InChIKey JSJCTEKTBOKRST-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 5

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 3.29

logP 4.3346

PSA 58.28

MR 73.8609

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.31151

PM7_Total_Energy_ev -4172.49018

PM7_Electronic_Energy_ev -26251.6646

PM7_Dipole_Debye 2.06854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 315.53

PM7_COSMO_Volue_cubic_ang 349.83

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 3.128556942522953

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

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

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

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/t10-/m1/s1

AuxInfo 1/0/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)/rA:38cCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-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;-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;-4.9619,-2.0084,0;-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 ChEBI31791_m1_s0_p0;ChEBI135325_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31791_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31791_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31791_m1_s0_p0.sdf

Formula	C₁₃H₁₈ClF₃N₂O
MW	310.75
InChIKey	JSJCTEKTBOKRST-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	5
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	3.29
logP	4.3346
PSA	58.28
MR	73.8609
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.31151
PM7_Total_Energy_ev	-4172.49018
PM7_Electronic_Energy_ev	-26251.6646
PM7_Dipole_Debye	2.06854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	315.53
PM7_COSMO_Volue_cubic_ang	349.83
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	3.128556942522953
OPENEYE_Name	(1~{S})-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(~{tert}-butylamino)ethanol
SMILES	c1c(cc(c(c1C(F)(F)F)N)Cl)C(CNC(C)(C)C)O
Canonical_SMILES	O[C@@H](c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(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
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/t10-/m1/s1
AuxInfo	1/0/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)/rA:38cCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-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;-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;-4.9619,-2.0084,0;-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	ChEBI31791_m1_s0_p0;ChEBI135325_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31791_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31791_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31791_m1_s0_p0.sdf