CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197446 (2540318)

Formula C₁₃H₁₈F₃N₃O

MW 289.3

InChIKey ZQVOUCGDYZSJON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.926

PSA 62.38

MR 73.9062

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.16184

PM7_Total_Energy_ev -4091.41736

PM7_Electronic_Energy_ev -25765.51135

PM7_Dipole_Debye 10.35976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.461

PM7_LUMO_Energy_ev -0.145

PM7_COSMO_Area_square_ang 295.66

PM7_COSMO_Volue_cubic_ang 330.59

PM7_Electron_Affinity_ev 0.145

PM7_Ionization_Energy_ev 8.461

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -4.303

PM7_Electronigativity_ev 4.303

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 2.226528258778259

OPENEYE_Name 2-[(3~{R})-1-[5-amino-6-(trifluoromethyl)-3-pyridyl]pyrrolidin-3-yl]propan-2-ol

SMILES c1c(cnc(c1N)C(F)(F)F)N2CCC(C2)C(C)(C)O

Canonical_SMILES Nc1cc(cnc1C(F)(F)F)N1CC[C@H](C1)C(O)(C)C

InChI 1/C13H18F3N3O/c1-12(2,20)8-3-4-19(7-8)9-5-10(17)11(18-6-9)13(14,15)16/h5-6,8,20H,3-4,7,17H2,1-2H3

InChI_3D 1S/C13H18F3N3O/c1-12(2,20)8-3-4-19(7-8)9-5-10(17)11(18-6-9)13(14,15)16/h5-6,8,20H,3-4,7,17H2,1-2H3/t8-/m1/s1

AuxInfo 1/0/N:10,11,6,7,1,2,8,9,3,4,5,13,12,18,19,20,16,14,15,17/E:(1,2)(14,15,16)/rA:38cCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;;s6;;s6s8;;;s5;s9s10s11;d2s5;s3s7s8;s4;s13;s12;s12;s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s16;s16;s17;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-2.8147,-1.212,0;-1.8378,-.9986,0;-2.6519,.4018,0;-3.3181,-.3462,0;-5.2351,.2764,0;-5.1675,1.689,0;1.735,2.0001,0;-4.495,.949,0;0,2.0104,0;-1.7328,-.0038,0;2.3818,-.3797,0;-3.7549,1.6215,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;0,-.5,0;-1.3012,1.7514,0;-3.2707,-1.4171,0;-2.658,-1.6868,0;-1.7838,-1.4957,0;-1.3378,-.9978,0;-2.4037,.8358,0;-3.0578,.6937,0;-3.7215,-.6416,0;-5.5713,.6465,0;-4.8988,-.0936,0;-5.6051,-.0598,0;-4.7975,2.0253,0;-5.5376,1.3528,0;-5.5038,2.0591,0;2.8151,-.1303,0;2.381,-.8797,0;-3.8611,2.1101,0;

Duplicates CHEMBL5197446

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197446.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197446.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197446.sdf

Formula	C₁₃H₁₈F₃N₃O
MW	289.3
InChIKey	ZQVOUCGDYZSJON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.926
PSA	62.38
MR	73.9062
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.16184
PM7_Total_Energy_ev	-4091.41736
PM7_Electronic_Energy_ev	-25765.51135
PM7_Dipole_Debye	10.35976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.461
PM7_LUMO_Energy_ev	-0.145
PM7_COSMO_Area_square_ang	295.66
PM7_COSMO_Volue_cubic_ang	330.59
PM7_Electron_Affinity_ev	0.145
PM7_Ionization_Energy_ev	8.461
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-4.303
PM7_Electronigativity_ev	4.303
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	2.226528258778259
OPENEYE_Name	2-[(3~{R})-1-[5-amino-6-(trifluoromethyl)-3-pyridyl]pyrrolidin-3-yl]propan-2-ol
SMILES	c1c(cnc(c1N)C(F)(F)F)N2CCC(C2)C(C)(C)O
Canonical_SMILES	Nc1cc(cnc1C(F)(F)F)N1CC[C@H](C1)C(O)(C)C
InChI	1/C13H18F3N3O/c1-12(2,20)8-3-4-19(7-8)9-5-10(17)11(18-6-9)13(14,15)16/h5-6,8,20H,3-4,7,17H2,1-2H3
InChI_3D	1S/C13H18F3N3O/c1-12(2,20)8-3-4-19(7-8)9-5-10(17)11(18-6-9)13(14,15)16/h5-6,8,20H,3-4,7,17H2,1-2H3/t8-/m1/s1
AuxInfo	1/0/N:10,11,6,7,1,2,8,9,3,4,5,13,12,18,19,20,16,14,15,17/E:(1,2)(14,15,16)/rA:38cCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;;s6;;s6s8;;;s5;s9s10s11;d2s5;s3s7s8;s4;s13;s12;s12;s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s16;s16;s17;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-2.8147,-1.212,0;-1.8378,-.9986,0;-2.6519,.4018,0;-3.3181,-.3462,0;-5.2351,.2764,0;-5.1675,1.689,0;1.735,2.0001,0;-4.495,.949,0;0,2.0104,0;-1.7328,-.0038,0;2.3818,-.3797,0;-3.7549,1.6215,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;0,-.5,0;-1.3012,1.7514,0;-3.2707,-1.4171,0;-2.658,-1.6868,0;-1.7838,-1.4957,0;-1.3378,-.9978,0;-2.4037,.8358,0;-3.0578,.6937,0;-3.7215,-.6416,0;-5.5713,.6465,0;-4.8988,-.0936,0;-5.6051,-.0598,0;-4.7975,2.0253,0;-5.5376,1.3528,0;-5.5038,2.0591,0;2.8151,-.1303,0;2.381,-.8797,0;-3.8611,2.1101,0;
Duplicates	CHEMBL5197446
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197446.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197446.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197446.sdf