CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198004 (2540905)

Formula C₂₄H₂₁ClFN₃O₃

MW 453.9

InChIKey SRAAPYVYIIBGER-MJGQVGIZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.9592

PSA 72.88

MR 129.082

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.42944

PM7_Total_Energy_ev -5407.42884

PM7_Electronic_Energy_ev -43000.35542

PM7_Dipole_Debye 2.82621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.125

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 445.56

PM7_COSMO_Volue_cubic_ang 506.09

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 8.125

PM7_Energy_Gap_ev 7.125

PM7_Global_Hardness_ev 3.5625

PM7_Global_Softness_ev 0.2807017543859649

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -0.890625

PM7_Electrophilicity_ev 2.9216008771929824

OPENEYE_Name 5-[(4-chlorobenzoyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid

SMILES c1ccc(c(c1)N2CCN(CC2)c3ccc(cc3C(=O)O)NC(=O)c4ccc(cc4)Cl)F

Canonical_SMILES Clc1ccc(cc1)C(=O)Nc1ccc(c(c1)C(=O)O)N1CCN(CC1)c1ccccc1F

InChI 1/C24H21ClFN3O3/c25-17-7-5-16(6-8-17)23(30)27-18-9-10-21(19(15-18)24(31)32)28-11-13-29(14-12-28)22-4-2-1-3-20(22)26/h1-10,15H,11-14H2,(H,27,30)(H,31,32)/f/h27,31H

InChI_3D 1S/C24H21ClFN3O3/c25-17-7-5-16(6-8-17)23(30)27-18-9-10-21(19(15-18)24(31)32)28-11-13-29(14-12-28)22-4-2-1-3-20(22)26/h1-10,15H,11-14H2,(H,27,30)(H,31,32)

AuxInfo 1/1/N:2,1,8,5,3,4,9,10,7,6,21,22,23,24,11,12,18,16,13,17,14,15,19,20,32,31,27,25,26,28,29,30/E:(5,6)(7,8)(11,12)(13,14)(31,32)/F:2,1,8,5,3,4,9,10,7,6,21,22,23,24,11,12,18,16,13,17,14,15,19,20,32,31,27,25,26,28,30,29/E:(5,6)(7,8)(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;s2;d3;s4;;s3d4;s11;s6d13;d5;s7d11;d8s15;s9d10;s12;s13;;;s21;s22;s14s21s22;s15s23s24;s16s19;d19;d20;s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s27;s30;/rC:-.0047,4.0127,0;.8585,4.5177,0;2.6009,-6.5055,0;.8659,-6.5055,0;-.0046,3.0126,0;1.7349,-1.9951,0;1.7349,-3.0003,0;1.7305,4.0177,0;2.6009,-7.5107,0;.8659,-7.5107,0;-.0001,-3.0003,0;1.7334,-6.008,0;-.0001,-1.9951,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.508,0;1.7394,3.0126,0;1.7334,-8.0184,0;1.7334,-5.008,0;-1.5144,-1.1179,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;-1.5129,-.1179,0;-2.3811,-1.6166,0;2.6069,2.5152,0;1.7334,-9.0184,0;-.4384,4.2614,0;.8563,5.0177,0;3.0336,-6.2549,0;.4333,-6.2549,0;-.4372,2.762,0;2.1675,-1.7445,0;2.1686,-3.249,0;2.162,4.2703,0;3.0347,-7.7594,0;.4322,-7.7594,0;-.4338,-3.249,0;-.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;.4344,-4.758,0;-2.8138,-1.366,0;

Duplicates CHEMBL5198004

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198004.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198004.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198004.sdf

Formula	C₂₄H₂₁ClFN₃O₃
MW	453.9
InChIKey	SRAAPYVYIIBGER-MJGQVGIZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.9592
PSA	72.88
MR	129.082
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.42944
PM7_Total_Energy_ev	-5407.42884
PM7_Electronic_Energy_ev	-43000.35542
PM7_Dipole_Debye	2.82621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.125
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	445.56
PM7_COSMO_Volue_cubic_ang	506.09
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	8.125
PM7_Energy_Gap_ev	7.125
PM7_Global_Hardness_ev	3.5625
PM7_Global_Softness_ev	0.2807017543859649
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-0.890625
PM7_Electrophilicity_ev	2.9216008771929824
OPENEYE_Name	5-[(4-chlorobenzoyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid
SMILES	c1ccc(c(c1)N2CCN(CC2)c3ccc(cc3C(=O)O)NC(=O)c4ccc(cc4)Cl)F
Canonical_SMILES	Clc1ccc(cc1)C(=O)Nc1ccc(c(c1)C(=O)O)N1CCN(CC1)c1ccccc1F
InChI	1/C24H21ClFN3O3/c25-17-7-5-16(6-8-17)23(30)27-18-9-10-21(19(15-18)24(31)32)28-11-13-29(14-12-28)22-4-2-1-3-20(22)26/h1-10,15H,11-14H2,(H,27,30)(H,31,32)/f/h27,31H
InChI_3D	1S/C24H21ClFN3O3/c25-17-7-5-16(6-8-17)23(30)27-18-9-10-21(19(15-18)24(31)32)28-11-13-29(14-12-28)22-4-2-1-3-20(22)26/h1-10,15H,11-14H2,(H,27,30)(H,31,32)
AuxInfo	1/1/N:2,1,8,5,3,4,9,10,7,6,21,22,23,24,11,12,18,16,13,17,14,15,19,20,32,31,27,25,26,28,29,30/E:(5,6)(7,8)(11,12)(13,14)(31,32)/F:2,1,8,5,3,4,9,10,7,6,21,22,23,24,11,12,18,16,13,17,14,15,19,20,32,31,27,25,26,28,30,29/E:(5,6)(7,8)(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;s2;d3;s4;;s3d4;s11;s6d13;d5;s7d11;d8s15;s9d10;s12;s13;;;s21;s22;s14s21s22;s15s23s24;s16s19;d19;d20;s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s27;s30;/rC:-.0047,4.0127,0;.8585,4.5177,0;2.6009,-6.5055,0;.8659,-6.5055,0;-.0046,3.0126,0;1.7349,-1.9951,0;1.7349,-3.0003,0;1.7305,4.0177,0;2.6009,-7.5107,0;.8659,-7.5107,0;-.0001,-3.0003,0;1.7334,-6.008,0;-.0001,-1.9951,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.508,0;1.7394,3.0126,0;1.7334,-8.0184,0;1.7334,-5.008,0;-1.5144,-1.1179,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;-1.5129,-.1179,0;-2.3811,-1.6166,0;2.6069,2.5152,0;1.7334,-9.0184,0;-.4384,4.2614,0;.8563,5.0177,0;3.0336,-6.2549,0;.4333,-6.2549,0;-.4372,2.762,0;2.1675,-1.7445,0;2.1686,-3.249,0;2.162,4.2703,0;3.0347,-7.7594,0;.4322,-7.7594,0;-.4338,-3.249,0;-.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;.4344,-4.758,0;-2.8138,-1.366,0;
Duplicates	CHEMBL5198004
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198004.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198004.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198004.sdf