CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194339_p7 (107593)

Formula C₁₉H₂₈ClFN₃O₂

MW 384.9

InChIKey JOCLITFYIMJMNK-AVSRNNAQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.7695

PSA 62.64

MR 105.983

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.46054

PM7_Total_Energy_ev -4588.52117

PM7_Electronic_Energy_ev -35279.21456

PM7_Dipole_Debye 15.55556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.977

PM7_LUMO_Energy_ev -3.781

PM7_COSMO_Area_square_ang 411.61

PM7_COSMO_Volue_cubic_ang 468.9

PM7_Electron_Affinity_ev 3.781

PM7_Ionization_Energy_ev 11.977

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -7.879

PM7_Electronigativity_ev 7.879

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 7.574260736944852

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

SMILES c1c(cc(cc1F)Cl)C(=O)NCC2CC[NH+](CC2)CC(=O)NC(C)(C)C

Canonical_SMILES Fc1cc(Cl)cc(c1)C(=O)NC[C@@H]1CC[N@H+](CC1)CC(=O)NC(C)(C)C

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)/p+1/fC19H28ClFN3O2/h22-24H/q+1

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)/p+1

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:54nCCCCCCCCCCCCCCCCCCCN+NNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-1.2886,3.54,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.5616,4.8939,0;-3.6821,3.4849,0;-2.1526,4.7734,0;-.6443,2.7752,0;1.1236,-1.3417,0;-2.9173,4.1292,0;0,2.0104,0;1.7656,-2.1083,0;-2.2731,3.3644,0;3.0935,-.9963,0;-.9484,4.4803,0;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;-3.1792,5.2161,0;-3.944,4.5718,0;-3.8838,5.2763,0;-4.0043,3.8672,0;-3.36,3.1025,0;-4.0645,3.1627,0;-1.8304,4.3911,0;-2.4747,5.1558,0;-1.7702,5.0956,0;-.2619,3.0973,0;-1.0267,2.453,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;-2.4431,2.8942,0;.3221,2.3928,0;

Duplicates ChEBI194339_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194339_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194339_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194339_p7.sdf

Formula	C₁₉H₂₈ClFN₃O₂
MW	384.9
InChIKey	JOCLITFYIMJMNK-AVSRNNAQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.7695
PSA	62.64
MR	105.983
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.46054
PM7_Total_Energy_ev	-4588.52117
PM7_Electronic_Energy_ev	-35279.21456
PM7_Dipole_Debye	15.55556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.977
PM7_LUMO_Energy_ev	-3.781
PM7_COSMO_Area_square_ang	411.61
PM7_COSMO_Volue_cubic_ang	468.9
PM7_Electron_Affinity_ev	3.781
PM7_Ionization_Energy_ev	11.977
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-7.879
PM7_Electronigativity_ev	7.879
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	7.574260736944852
OPENEYE_Name	~{N}-[[1-[2-(~{tert}-butylamino)-2-oxo-ethyl]piperidin-1-ium-4-yl]methyl]-3-chloro-5-fluoro-benzamide
SMILES	c1c(cc(cc1F)Cl)C(=O)NCC2CC[NH+](CC2)CC(=O)NC(C)(C)C
Canonical_SMILES	Fc1cc(Cl)cc(c1)C(=O)NC[C@@H]1CC[N@H+](CC1)CC(=O)NC(C)(C)C
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)/p+1/fC19H28ClFN3O2/h22-24H/q+1
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)/p+1
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:54nCCCCCCCCCCCCCCCCCCCN+NNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-1.2886,3.54,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.5616,4.8939,0;-3.6821,3.4849,0;-2.1526,4.7734,0;-.6443,2.7752,0;1.1236,-1.3417,0;-2.9173,4.1292,0;0,2.0104,0;1.7656,-2.1083,0;-2.2731,3.3644,0;3.0935,-.9963,0;-.9484,4.4803,0;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;-3.1792,5.2161,0;-3.944,4.5718,0;-3.8838,5.2763,0;-4.0043,3.8672,0;-3.36,3.1025,0;-4.0645,3.1627,0;-1.8304,4.3911,0;-2.4747,5.1558,0;-1.7702,5.0956,0;-.2619,3.0973,0;-1.0267,2.453,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;-2.4431,2.8942,0;.3221,2.3928,0;
Duplicates	ChEBI194339_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194339_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194339_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194339_p7.sdf