CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188726_s0_t0 (103024)

Formula C₂₂H₂₃FN₂O₂

MW 366.44

InChIKey NIIVPNPTGFEDGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.93

logP 5.2773

PSA 47.02

MR 104.665

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.65744

PM7_Total_Energy_ev -4439.48219

PM7_Electronic_Energy_ev -36285.56319

PM7_Dipole_Debye 2.02129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 380.62

PM7_COSMO_Volue_cubic_ang 459.17

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 2.9270948235155236

OPENEYE_Name [2-(3-fluorophenyl)-5-propyl-pyrazol-2-ium-1-id-3-yl] (2~{S})-2-phenylbutanoate

SMILES c1ccc(cc1)C(C(=O)Oc2cc([n-][n+]2c3cccc(c3)F)CCC)CC

Canonical_SMILES CCCc1cc(n([nH]1)c1cccc(c1)F)OC(=O)[C@H](c1ccccc1)CC

InChI 1/C22H23FN2O2/c1-3-9-18-15-21(25(24-18)19-13-8-12-17(23)14-19)27-22(26)20(4-2)16-10-6-5-7-11-16/h5-8,10-15,20H,3-4,9H2,1-2H3

InChI_3D 1S/C22H24FN2O2/c1-3-9-18-15-21(25(24-18)19-13-8-12-17(23)14-19)27-22(26)20(4-2)16-10-6-5-7-11-16/h5-8,10-15,20,24H,3-4,9H2,1-2H3/t20-/m0/s1

AuxInfo 1/0/N:17,18,20,21,1,2,3,4,19,5,6,8,7,9,10,11,13,14,12,22,15,16,27,23,24,25,26/E:(6,7)(10,11)/CRV:25.5/rA:50cCCCCCCCCCCCCCCCCCCCCCCN-N+OOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;d10;s10;;;;s14;s17s19;s18;s11s16s21;s14;s12d15s23;d16;s15s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:3.9739,-5.5774,0;2.9795,-5.6836,0;4.3844,-4.6655,0;3.4257,2.5489,0;2.3897,-4.8697,0;3.7946,-3.8516,0;2.4755,2.2371,0;4.1727,1.8763,0;3.0118,.5869,0;;2.7942,-3.9495,0;2.2648,1.2595,0;3.9696,.8919,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-3.1601,1.8777,0;.1478,-3.7061,0;-1.2577,1.2604,0;-2.2089,1.5691,0;.9576,-3.1193,0;1.7673,-2.5325,0;.5008,1.5426,0;1.3133,.9518,0;.1858,-1.8261,0;1.5883,-.8097,0;4.7128,.2228,0;4.2673,-5.9823,0;2.7763,-6.1404,0;4.8818,-4.6146,0;3.5289,3.0381,0;1.8925,-4.9228,0;3.9998,-3.3956,0;2.1039,2.5716,0;4.6478,2.0323,0;2.9065,.0981,0;-.2944,-.4041,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;.4412,-4.111,0;-.1456,-3.3013,0;-.257,-3.9995,0;-1.412,.7848,0;-1.1034,1.736,0;-2.0546,2.0446,0;-2.3632,1.0935,0;.6641,-2.7145,0;1.251,-3.5242,0;2.1721,-2.2391,0;

Duplicates ChEBI188726_s0_t0;ChEBI188726_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188726_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188726_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188726_s0_t0.sdf

Formula	C₂₂H₂₃FN₂O₂
MW	366.44
InChIKey	NIIVPNPTGFEDGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.93
logP	5.2773
PSA	47.02
MR	104.665
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.65744
PM7_Total_Energy_ev	-4439.48219
PM7_Electronic_Energy_ev	-36285.56319
PM7_Dipole_Debye	2.02129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	380.62
PM7_COSMO_Volue_cubic_ang	459.17
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	2.9270948235155236
OPENEYE_Name	[2-(3-fluorophenyl)-5-propyl-pyrazol-2-ium-1-id-3-yl] (2~{S})-2-phenylbutanoate
SMILES	c1ccc(cc1)C(C(=O)Oc2cc([n-][n+]2c3cccc(c3)F)CCC)CC
Canonical_SMILES	CCCc1cc(n([nH]1)c1cccc(c1)F)OC(=O)[C@H](c1ccccc1)CC
InChI	1/C22H23FN2O2/c1-3-9-18-15-21(25(24-18)19-13-8-12-17(23)14-19)27-22(26)20(4-2)16-10-6-5-7-11-16/h5-8,10-15,20H,3-4,9H2,1-2H3
InChI_3D	1S/C22H24FN2O2/c1-3-9-18-15-21(25(24-18)19-13-8-12-17(23)14-19)27-22(26)20(4-2)16-10-6-5-7-11-16/h5-8,10-15,20,24H,3-4,9H2,1-2H3/t20-/m0/s1
AuxInfo	1/0/N:17,18,20,21,1,2,3,4,19,5,6,8,7,9,10,11,13,14,12,22,15,16,27,23,24,25,26/E:(6,7)(10,11)/CRV:25.5/rA:50cCCCCCCCCCCCCCCCCCCCCCCN-N+OOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;d10;s10;;;;s14;s17s19;s18;s11s16s21;s14;s12d15s23;d16;s15s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:3.9739,-5.5774,0;2.9795,-5.6836,0;4.3844,-4.6655,0;3.4257,2.5489,0;2.3897,-4.8697,0;3.7946,-3.8516,0;2.4755,2.2371,0;4.1727,1.8763,0;3.0118,.5869,0;;2.7942,-3.9495,0;2.2648,1.2595,0;3.9696,.8919,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-3.1601,1.8777,0;.1478,-3.7061,0;-1.2577,1.2604,0;-2.2089,1.5691,0;.9576,-3.1193,0;1.7673,-2.5325,0;.5008,1.5426,0;1.3133,.9518,0;.1858,-1.8261,0;1.5883,-.8097,0;4.7128,.2228,0;4.2673,-5.9823,0;2.7763,-6.1404,0;4.8818,-4.6146,0;3.5289,3.0381,0;1.8925,-4.9228,0;3.9998,-3.3956,0;2.1039,2.5716,0;4.6478,2.0323,0;2.9065,.0981,0;-.2944,-.4041,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;.4412,-4.111,0;-.1456,-3.3013,0;-.257,-3.9995,0;-1.412,.7848,0;-1.1034,1.736,0;-2.0546,2.0446,0;-2.3632,1.0935,0;.6641,-2.7145,0;1.251,-3.5242,0;2.1721,-2.2391,0;
Duplicates	ChEBI188726_s0_t0;ChEBI188726_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188726_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188726_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188726_s0_t0.sdf