CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190964_s0 (104834)

Formula C₁₆H₂₂F₃N₃O₃

MW 361.37

InChIKey YTBWXRXIRPVHMH-BDGWVKIONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.1551

PSA 70.67

MR 88.3674

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.20436

PM7_Total_Energy_ev -5104.75063

PM7_Electronic_Energy_ev -37143.06978

PM7_Dipole_Debye 2.68706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.428

PM7_COSMO_Area_square_ang 354.44

PM7_COSMO_Volue_cubic_ang 408.14

PM7_Electron_Affinity_ev 0.428

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 2.6550073937677054

OPENEYE_Name 1-(1-propanoyl-4-piperidyl)-3-[(1~{S})-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]urea

SMILES C1=CCC(C=C1)(NC(=O)NC2CCN(CC2)C(=O)CC)OC(F)(F)F

Canonical_SMILES CCC(=O)N1CCC(CC1)NC(=O)N[C@@]1(CC=CC=C1)OC(F)(F)F

InChI 1/C16H22F3N3O3/c1-2-13(23)22-10-6-12(7-11-22)20-14(24)21-15(25-16(17,18)19)8-4-3-5-9-15/h3-5,8,12H,2,6-7,9-11H2,1H3,(H2,20,21,24)/f/h20-21H

InChI_3D 1S/C16H22F3N3O3/c1-2-13(23)22-10-6-12(7-11-22)20-14(24)21-15(25-16(17,18)19)8-4-3-5-9-15/h3-5,8,12H,2,6-7,9-11H2,1H3,(H2,20,21,24)/t15-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,8,9,4,7,10,11,12,5,6,13,16,23,24,25,18,19,17,20,21,22/E:(6,7)(10,11)(17,18,19)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;;;s8;s9;s8s9;s4s7;;s5s14;;s5s10s11;s6s12;s6s13;d5;d6;s13s16;s16;s16;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s18;s19;/rC:-.9094,-5.7019,0;-.9124,-4.6967,0;-.0405,-6.1968,0;-.0464,-4.1865,0;0,3.0104,0;.7807,-2.281,0;.8256,-5.6968,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8226,-4.6916,0;1.7321,4.0104,0;.866,3.5104,0;3.5313,-5.1664,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-.866,3.5104,0;-.2043,-2.4537,0;2.5463,-4.9937,0;3.7039,-4.1814,0;3.3586,-6.1514,0;4.5162,-5.3391,0;-1.3413,-5.9538,0;-1.3469,-4.4493,0;-.039,-6.6968,0;-.0479,-3.6865,0;1.3178,-5.609,0;.997,-6.1664,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;.616,3.9434,0;1.116,3.0774,0;1.6161,-1.2553,0;1.9152,-2.9613,0;

Duplicates ChEBI190964_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190964_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190964_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190964_s0.sdf

Formula	C₁₆H₂₂F₃N₃O₃
MW	361.37
InChIKey	YTBWXRXIRPVHMH-BDGWVKIONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.1551
PSA	70.67
MR	88.3674
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.20436
PM7_Total_Energy_ev	-5104.75063
PM7_Electronic_Energy_ev	-37143.06978
PM7_Dipole_Debye	2.68706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.428
PM7_COSMO_Area_square_ang	354.44
PM7_COSMO_Volue_cubic_ang	408.14
PM7_Electron_Affinity_ev	0.428
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	2.6550073937677054
OPENEYE_Name	1-(1-propanoyl-4-piperidyl)-3-[(1~{S})-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]urea
SMILES	C1=CCC(C=C1)(NC(=O)NC2CCN(CC2)C(=O)CC)OC(F)(F)F
Canonical_SMILES	CCC(=O)N1CCC(CC1)NC(=O)N[C@@]1(CC=CC=C1)OC(F)(F)F
InChI	1/C16H22F3N3O3/c1-2-13(23)22-10-6-12(7-11-22)20-14(24)21-15(25-16(17,18)19)8-4-3-5-9-15/h3-5,8,12H,2,6-7,9-11H2,1H3,(H2,20,21,24)/f/h20-21H
InChI_3D	1S/C16H22F3N3O3/c1-2-13(23)22-10-6-12(7-11-22)20-14(24)21-15(25-16(17,18)19)8-4-3-5-9-15/h3-5,8,12H,2,6-7,9-11H2,1H3,(H2,20,21,24)/t15-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,8,9,4,7,10,11,12,5,6,13,16,23,24,25,18,19,17,20,21,22/E:(6,7)(10,11)(17,18,19)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;;;s8;s9;s8s9;s4s7;;s5s14;;s5s10s11;s6s12;s6s13;d5;d6;s13s16;s16;s16;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s18;s19;/rC:-.9094,-5.7019,0;-.9124,-4.6967,0;-.0405,-6.1968,0;-.0464,-4.1865,0;0,3.0104,0;.7807,-2.281,0;.8256,-5.6968,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8226,-4.6916,0;1.7321,4.0104,0;.866,3.5104,0;3.5313,-5.1664,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-.866,3.5104,0;-.2043,-2.4537,0;2.5463,-4.9937,0;3.7039,-4.1814,0;3.3586,-6.1514,0;4.5162,-5.3391,0;-1.3413,-5.9538,0;-1.3469,-4.4493,0;-.039,-6.6968,0;-.0479,-3.6865,0;1.3178,-5.609,0;.997,-6.1664,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;.616,3.9434,0;1.116,3.0774,0;1.6161,-1.2553,0;1.9152,-2.9613,0;
Duplicates	ChEBI190964_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190964_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190964_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190964_s0.sdf