CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197392_p0 (2540260)

Formula C₂₄H₂₂FN₃O₃

MW 419.46

InChIKey MQCMDHBEXRIPPA-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.8357

PSA 81.67

MR 124.102

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.08438

PM7_Total_Energy_ev -5154.59018

PM7_Electronic_Energy_ev -40203.31599

PM7_Dipole_Debye 3.62641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 433.73

PM7_COSMO_Volue_cubic_ang 487.17

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 3.1981398429833168

OPENEYE_Name ~{N}-(4-fluorophenyl)-3-hydroxy-5-[4-(piperazine-1-carbonyl)phenyl]benzamide

SMILES c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)F)C(=O)N4CCNCC4

Canonical_SMILES Oc1cc(cc(c1)C(=O)Nc1ccc(cc1)F)c1ccc(cc1)C(=O)N1CCNCC1

InChI 1/C24H22FN3O3/c25-20-5-7-21(8-6-20)27-23(30)19-13-18(14-22(29)15-19)16-1-3-17(4-2-16)24(31)28-11-9-26-10-12-28/h1-8,13-15,26,29H,9-12H2,(H,27,30)/f/h27H

InChI_3D 1S/C24H22FN3O3/c25-20-5-7-21(8-6-20)27-23(30)19-13-18(14-22(29)15-19)16-1-3-17(4-2-16)24(31)28-11-9-26-10-12-28/h1-8,13-15,26,29H,9-12H2,(H,27,30)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,21,22,23,24,9,10,11,12,14,13,15,18,16,17,20,19,31,25,27,26,30,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;d10s11;s7d8;s14;s15;;;s21;s22;s21s22;s19s23s24;s16s20;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s30;/rC:4.1269,3.3928,0;3.2594,4.8953,0;3.2564,2.8902,0;2.3889,4.3927,0;10.1877,4.8828,0;9.3158,3.3827,0;11.0568,4.3776,0;10.1849,2.8776,0;5.8568,4.394,0;4.9915,5.898,0;6.7265,5.8955,0;4.124,4.3928,0;4.99,4.8928,0;2.3829,3.3876,0;6.725,4.8903,0;9.3216,4.3827,0;5.8597,6.4044,0;11.0598,3.3725,0;.8674,2.5126,0;7.5896,4.3878,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;8.4571,4.8853,0;.0014,3.0126,0;7.5867,3.3878,0;5.8612,7.4044,0;11.9243,2.87,0;4.5603,3.1434,0;3.2601,5.3953,0;3.2579,2.3902,0;1.9566,4.644,0;10.1884,5.3828,0;8.8817,3.1346,0;11.4898,4.6277,0;10.182,2.3776,0;5.8561,3.894,0;4.5581,6.1474,0;7.1606,6.1436,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.8674,-.9976,0;8.4585,5.3853,0;5.4285,7.6551,0;

Duplicates CHEMBL5197392_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197392_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197392_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197392_p0.sdf

Formula	C₂₄H₂₂FN₃O₃
MW	419.46
InChIKey	MQCMDHBEXRIPPA-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.8357
PSA	81.67
MR	124.102
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.08438
PM7_Total_Energy_ev	-5154.59018
PM7_Electronic_Energy_ev	-40203.31599
PM7_Dipole_Debye	3.62641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	433.73
PM7_COSMO_Volue_cubic_ang	487.17
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	3.1981398429833168
OPENEYE_Name	~{N}-(4-fluorophenyl)-3-hydroxy-5-[4-(piperazine-1-carbonyl)phenyl]benzamide
SMILES	c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)F)C(=O)N4CCNCC4
Canonical_SMILES	Oc1cc(cc(c1)C(=O)Nc1ccc(cc1)F)c1ccc(cc1)C(=O)N1CCNCC1
InChI	1/C24H22FN3O3/c25-20-5-7-21(8-6-20)27-23(30)19-13-18(14-22(29)15-19)16-1-3-17(4-2-16)24(31)28-11-9-26-10-12-28/h1-8,13-15,26,29H,9-12H2,(H,27,30)/f/h27H
InChI_3D	1S/C24H22FN3O3/c25-20-5-7-21(8-6-20)27-23(30)19-13-18(14-22(29)15-19)16-1-3-17(4-2-16)24(31)28-11-9-26-10-12-28/h1-8,13-15,26,29H,9-12H2,(H,27,30)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,21,22,23,24,9,10,11,12,14,13,15,18,16,17,20,19,31,25,27,26,30,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;d10s11;s7d8;s14;s15;;;s21;s22;s21s22;s19s23s24;s16s20;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s30;/rC:4.1269,3.3928,0;3.2594,4.8953,0;3.2564,2.8902,0;2.3889,4.3927,0;10.1877,4.8828,0;9.3158,3.3827,0;11.0568,4.3776,0;10.1849,2.8776,0;5.8568,4.394,0;4.9915,5.898,0;6.7265,5.8955,0;4.124,4.3928,0;4.99,4.8928,0;2.3829,3.3876,0;6.725,4.8903,0;9.3216,4.3827,0;5.8597,6.4044,0;11.0598,3.3725,0;.8674,2.5126,0;7.5896,4.3878,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;8.4571,4.8853,0;.0014,3.0126,0;7.5867,3.3878,0;5.8612,7.4044,0;11.9243,2.87,0;4.5603,3.1434,0;3.2601,5.3953,0;3.2579,2.3902,0;1.9566,4.644,0;10.1884,5.3828,0;8.8817,3.1346,0;11.4898,4.6277,0;10.182,2.3776,0;5.8561,3.894,0;4.5581,6.1474,0;7.1606,6.1436,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.8674,-.9976,0;8.4585,5.3853,0;5.4285,7.6551,0;
Duplicates	CHEMBL5197392_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197392_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197392_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197392_p0.sdf