CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194761 (2537398)

Formula C₂₄H₂₁ClFN₅O

MW 449.92

InChIKey HCYKJIZROSICPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.2374

PSA 54.26

MR 129.414

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.52558

PM7_Total_Energy_ev -5188.74455

PM7_Electronic_Energy_ev -43214.96514

PM7_Dipole_Debye 8.17623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 442.72

PM7_COSMO_Volue_cubic_ang 507.87

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 2.7893471912892847

OPENEYE_Name [5-chloro-1-[(3-fluorophenyl)methyl]indol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

SMILES c1cc(cc(c1)F)Cn2cc(c3c2ccc(c3)Cl)C(=O)N4CCN(CC4)c5ncccn5

Canonical_SMILES Clc1ccc2c(c1)c(cn2Cc1cccc(c1)F)C(=O)N1CCN(CC1)c1ncccn1

InChI 1/C24H21ClFN5O/c25-18-5-6-22-20(14-18)21(16-31(22)15-17-3-1-4-19(26)13-17)23(32)29-9-11-30(12-10-29)24-27-7-2-8-28-24/h1-8,13-14,16H,9-12,15H2

InChI_3D 1S/C24H21ClFN5O/c25-18-5-6-22-20(14-18)21(16-31(22)15-17-3-1-4-19(26)13-17)23(32)29-9-11-30(12-10-29)24-27-7-2-8-28-24/h1-8,13-14,16H,9-12,15H2

AuxInfo 1/0/N:1,6,2,4,5,3,9,10,22,23,20,21,8,7,24,11,14,17,16,12,13,15,19,18,32,31,25,26,29,28,27,30/E:(7,8)(9,10)(11,12)(27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s6;;s7;d11s12;s2d8;s3d12;d4s8;s5d7;;s13;;;s20;s21;s14;s9d18;d10s18;s11s15s24;s18s20s21;s19s22s23;d19;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:2.9486,4.9156,0;2.6437,3.9632,0;.868,1.5138,0;3.9315,5.126,0;0,1.0058,0;8.8882,-2.5058,0;.868,-.4978,0;4.2947,3.4295,0;8.2178,-3.2547,0;8.5739,-1.5565,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;4.6096,4.384,0;;6.9253,-2.0975,0;3.0028,-1.2636,0;5.2801,-2.6345,0;5.6408,-.9377,0;4.2969,-2.4255,0;4.6577,-.7286,0;3.0028,2.268,0;7.233,-3.0542,0;7.5957,-1.3487,0;2.6938,1.3169,0;5.9472,-1.8896,0;3.9809,-1.4715,0;2.3336,-2.0067,0;5.5874,4.5934,0;-.8653,-.5013,0;2.613,5.2862,0;2.1548,3.8585,0;.868,2.0138,0;4.0839,5.6022,0;-.4337,1.2545,0;9.3777,-2.6077,0;.8677,-.9978,0;4.6288,3.0574,0;8.375,-3.7293,0;8.9074,-1.184,0;3.7858,.5023,0;5.7046,-2.8987,0;5.0932,-3.0983,0;5.6588,-.438,0;6.1361,-.869,0;4.2804,-2.9252,0;3.8021,-2.497,0;4.2347,-.462,0;4.8459,-.2654,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5194761

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194761.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194761.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194761.sdf

Formula	C₂₄H₂₁ClFN₅O
MW	449.92
InChIKey	HCYKJIZROSICPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.2374
PSA	54.26
MR	129.414
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.52558
PM7_Total_Energy_ev	-5188.74455
PM7_Electronic_Energy_ev	-43214.96514
PM7_Dipole_Debye	8.17623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	442.72
PM7_COSMO_Volue_cubic_ang	507.87
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	2.7893471912892847
OPENEYE_Name	[5-chloro-1-[(3-fluorophenyl)methyl]indol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILES	c1cc(cc(c1)F)Cn2cc(c3c2ccc(c3)Cl)C(=O)N4CCN(CC4)c5ncccn5
Canonical_SMILES	Clc1ccc2c(c1)c(cn2Cc1cccc(c1)F)C(=O)N1CCN(CC1)c1ncccn1
InChI	1/C24H21ClFN5O/c25-18-5-6-22-20(14-18)21(16-31(22)15-17-3-1-4-19(26)13-17)23(32)29-9-11-30(12-10-29)24-27-7-2-8-28-24/h1-8,13-14,16H,9-12,15H2
InChI_3D	1S/C24H21ClFN5O/c25-18-5-6-22-20(14-18)21(16-31(22)15-17-3-1-4-19(26)13-17)23(32)29-9-11-30(12-10-29)24-27-7-2-8-28-24/h1-8,13-14,16H,9-12,15H2
AuxInfo	1/0/N:1,6,2,4,5,3,9,10,22,23,20,21,8,7,24,11,14,17,16,12,13,15,19,18,32,31,25,26,29,28,27,30/E:(7,8)(9,10)(11,12)(27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s6;;s7;d11s12;s2d8;s3d12;d4s8;s5d7;;s13;;;s20;s21;s14;s9d18;d10s18;s11s15s24;s18s20s21;s19s22s23;d19;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:2.9486,4.9156,0;2.6437,3.9632,0;.868,1.5138,0;3.9315,5.126,0;0,1.0058,0;8.8882,-2.5058,0;.868,-.4978,0;4.2947,3.4295,0;8.2178,-3.2547,0;8.5739,-1.5565,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;4.6096,4.384,0;;6.9253,-2.0975,0;3.0028,-1.2636,0;5.2801,-2.6345,0;5.6408,-.9377,0;4.2969,-2.4255,0;4.6577,-.7286,0;3.0028,2.268,0;7.233,-3.0542,0;7.5957,-1.3487,0;2.6938,1.3169,0;5.9472,-1.8896,0;3.9809,-1.4715,0;2.3336,-2.0067,0;5.5874,4.5934,0;-.8653,-.5013,0;2.613,5.2862,0;2.1548,3.8585,0;.868,2.0138,0;4.0839,5.6022,0;-.4337,1.2545,0;9.3777,-2.6077,0;.8677,-.9978,0;4.6288,3.0574,0;8.375,-3.7293,0;8.9074,-1.184,0;3.7858,.5023,0;5.7046,-2.8987,0;5.0932,-3.0983,0;5.6588,-.438,0;6.1361,-.869,0;4.2804,-2.9252,0;3.8021,-2.497,0;4.2347,-.462,0;4.8459,-.2654,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5194761
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194761.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194761.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194761.sdf