CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194339_p0 (107592)

Formula C₁₉H₂₇ClFN₃O₂

MW 383.89

InChIKey JOCLITFYIMJMNK-PDJAEHLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.5553

PSA 61.44

MR 105.02

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.83618

PM7_Total_Energy_ev -4580.98774

PM7_Electronic_Energy_ev -35034.18866

PM7_Dipole_Debye 1.49865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 408.6

PM7_COSMO_Volue_cubic_ang 468.37

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 3.2611950464396284

OPENEYE_Name ~{N}-[[1-[2-(~{tert}-butylamino)-2-oxo-ethyl]-4-piperidyl]methyl]-3-chloro-5-fluoro-benzamide

SMILES c1c(cc(cc1F)Cl)C(=O)NCC2CCN(CC2)CC(=O)NC(C)(C)C

Canonical_SMILES O=C(NC(C)(C)C)CN1CCC(CC1)CNC(=O)c1cc(F)cc(c1)Cl

InChI 1/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25)/f/h22-23H

InChI_3D 1S/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25)

AuxInfo 1/1/N:14,15,16,9,10,11,12,2,1,3,18,17,13,4,6,5,8,7,19,26,25,21,22,20,24,23/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;;s9;s10;s9s10;;;;s8;s13;s14s15s16;s11s12s17;s7s18;s8s19;d7;d8;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;/rC:3.0511,-3.6422,0;4.383,-2.5301,0;4.6801,-4.2395,0;3.3926,-2.7023,0;3.6898,-4.4117,0;5.0318,-3.2979,0;2.7506,-1.9356,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,6.5104,0;.134,5.5104,0;-1.866,5.5104,0;0,3.0104,0;1.1236,-1.3417,0;-.866,5.5104,0;0,2.0104,0;1.7656,-2.1083,0;-.866,4.5104,0;3.0935,-.9963,0;.866,4.5104,0;3.3441,-5.35,0;6.017,-3.1266,0;2.5585,-3.7278,0;4.5538,-2.0602,0;4.9995,-4.6243,0;-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;-.366,6.5104,0;-1.366,6.5104,0;-.866,7.0104,0;.134,6.0104,0;.134,5.0104,0;.634,5.5104,0;-1.866,6.0104,0;-1.866,5.0104,0;-2.366,5.5104,0;-.5,3.0104,0;.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;-1.299,4.2604,0;

Duplicates ChEBI194339_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194339_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194339_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194339_p0.sdf

Formula	C₁₉H₂₇ClFN₃O₂
MW	383.89
InChIKey	JOCLITFYIMJMNK-PDJAEHLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.5553
PSA	61.44
MR	105.02
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.83618
PM7_Total_Energy_ev	-4580.98774
PM7_Electronic_Energy_ev	-35034.18866
PM7_Dipole_Debye	1.49865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	408.6
PM7_COSMO_Volue_cubic_ang	468.37
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	3.2611950464396284
OPENEYE_Name	~{N}-[[1-[2-(~{tert}-butylamino)-2-oxo-ethyl]-4-piperidyl]methyl]-3-chloro-5-fluoro-benzamide
SMILES	c1c(cc(cc1F)Cl)C(=O)NCC2CCN(CC2)CC(=O)NC(C)(C)C
Canonical_SMILES	O=C(NC(C)(C)C)CN1CCC(CC1)CNC(=O)c1cc(F)cc(c1)Cl
InChI	1/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25)/f/h22-23H
InChI_3D	1S/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25)
AuxInfo	1/1/N:14,15,16,9,10,11,12,2,1,3,18,17,13,4,6,5,8,7,19,26,25,21,22,20,24,23/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;;s9;s10;s9s10;;;;s8;s13;s14s15s16;s11s12s17;s7s18;s8s19;d7;d8;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;/rC:3.0511,-3.6422,0;4.383,-2.5301,0;4.6801,-4.2395,0;3.3926,-2.7023,0;3.6898,-4.4117,0;5.0318,-3.2979,0;2.7506,-1.9356,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,6.5104,0;.134,5.5104,0;-1.866,5.5104,0;0,3.0104,0;1.1236,-1.3417,0;-.866,5.5104,0;0,2.0104,0;1.7656,-2.1083,0;-.866,4.5104,0;3.0935,-.9963,0;.866,4.5104,0;3.3441,-5.35,0;6.017,-3.1266,0;2.5585,-3.7278,0;4.5538,-2.0602,0;4.9995,-4.6243,0;-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;-.366,6.5104,0;-1.366,6.5104,0;-.866,7.0104,0;.134,6.0104,0;.134,5.0104,0;.634,5.5104,0;-1.866,6.0104,0;-1.866,5.0104,0;-2.366,5.5104,0;-.5,3.0104,0;.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;-1.299,4.2604,0;
Duplicates	ChEBI194339_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194339_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194339_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194339_p0.sdf