CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178132 (94289)

Formula C₂₁H₁₈ClFNO

MW 354.83

InChIKey KAPIKUHBALFONG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 5.0967

PSA 20.95

MR 99.7665

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.01275

PM7_Total_Energy_ev -4029.36427

PM7_Electronic_Energy_ev -28867.38806

PM7_Dipole_Debye 9.14597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.461

PM7_LUMO_Energy_ev -5.167

PM7_COSMO_Area_square_ang 370.96

PM7_COSMO_Volue_cubic_ang 417.17

PM7_Electron_Affinity_ev 5.167

PM7_Ionization_Energy_ev 12.461

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -8.814

PM7_Electronigativity_ev 8.814

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 10.65075349602413

OPENEYE_Name 4-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one

SMILES c1cc(ccc1c2cc[n+](cc2)CCCC(=O)c3ccc(cc3)F)Cl

Canonical_SMILES Fc1ccc(cc1)C(=O)CCC[n+]1ccc(cc1)c1ccc(cc1)Cl

InChI 1/C21H18ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15H,1-2,13H2/q+1

InChI_3D 1S/C21H18ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15H,1-2,13H2/q+1

AuxInfo 1/0/N:20,19,1,2,3,4,7,8,5,6,9,10,21,11,12,13,14,15,17,16,18,25,24,22,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:24+1/rA:43nCCCCCCCCCCCCCCCCCCCCCN+OFClHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;d9;s10;s1d2;s9d10s13;s3d4;s5d6;s7d8;s15;s18;s19;s20;s11d12s21;d18;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8631,7.5104,0;1.7306,6.0079,0;1.7337,8.013,0;2.6012,6.5105,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;.866,6.5104,0;2.6071,7.5156,0;0,-3.0104,0;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;3.4731,8.0156,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;.4297,7.7598,0;1.7299,5.5079,0;1.7322,8.513,0;3.0334,6.2592,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI178132

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178132.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178132.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178132.sdf

Formula	C₂₁H₁₈ClFNO
MW	354.83
InChIKey	KAPIKUHBALFONG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	5.0967
PSA	20.95
MR	99.7665
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.01275
PM7_Total_Energy_ev	-4029.36427
PM7_Electronic_Energy_ev	-28867.38806
PM7_Dipole_Debye	9.14597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.461
PM7_LUMO_Energy_ev	-5.167
PM7_COSMO_Area_square_ang	370.96
PM7_COSMO_Volue_cubic_ang	417.17
PM7_Electron_Affinity_ev	5.167
PM7_Ionization_Energy_ev	12.461
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-8.814
PM7_Electronigativity_ev	8.814
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	10.65075349602413
OPENEYE_Name	4-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILES	c1cc(ccc1c2cc[n+](cc2)CCCC(=O)c3ccc(cc3)F)Cl
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCC[n+]1ccc(cc1)c1ccc(cc1)Cl
InChI	1/C21H18ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15H,1-2,13H2/q+1
InChI_3D	1S/C21H18ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15H,1-2,13H2/q+1
AuxInfo	1/0/N:20,19,1,2,3,4,7,8,5,6,9,10,21,11,12,13,14,15,17,16,18,25,24,22,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:24+1/rA:43nCCCCCCCCCCCCCCCCCCCCCN+OFClHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;d9;s10;s1d2;s9d10s13;s3d4;s5d6;s7d8;s15;s18;s19;s20;s11d12s21;d18;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8631,7.5104,0;1.7306,6.0079,0;1.7337,8.013,0;2.6012,6.5105,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;.866,6.5104,0;2.6071,7.5156,0;0,-3.0104,0;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;3.4731,8.0156,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;.4297,7.7598,0;1.7299,5.5079,0;1.7322,8.513,0;3.0334,6.2592,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI178132
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178132.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178132.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178132.sdf