CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196867 (2539709)

Formula C₂₄H₂₁ClFN₅O

MW 449.92

InChIKey ZLHRTCBGJICKAS-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 3.45

logP 4.2374

PSA 54.26

MR 129.414

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.00466

PM7_Total_Energy_ev -5188.68866

PM7_Electronic_Energy_ev -44132.67629

PM7_Dipole_Debye 5.1803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 434.35

PM7_COSMO_Volue_cubic_ang 509.96

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 3.014487175467202

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

SMILES c1cc(cc(c1)F)Cn2c3ccc(cc3cc2C(=O)N4CCN(CC4)c5ncccn5)Cl

Canonical_SMILES Clc1ccc2c(c1)cc(n2Cc1cccc(c1)F)C(=O)N1CCN(CC1)c1ncccn1

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

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

AuxInfo 1/0/N:1,6,2,4,5,3,10,11,22,23,20,21,9,7,8,24,13,12,16,15,14,17,19,18,32,31,25,26,29,28,27,30/E:(7,8)(9,10)(11,12)(27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;d6;s6;s7s8;s2d9;s3d12;d4s9;s5d7;d8;;s17;;;s20;s21;s13;s10d18;d11s18;s14s17s24;s18s20s21;s19s22s23;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.6028,4.3781,0;4.2897,3.4284,0;.868,1.5138,0;3.9313,5.1261,0;0,1.0058,0;7.286,-4.7111,0;.868,-.4978,0;2.6938,-.3125,0;2.6403,3.967,0;7.791,-3.8421,0;6.286,-4.7055,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;2.9466,4.9243,0;;3.2858,.5023,0;6.2911,-2.9705,0;4.2858,.5024,0;6.2934,-1.2398,0;4.7911,-2.1073,0;5.7908,-.3694,0;4.2885,-1.2369,0;3.0028,2.268,0;7.2961,-2.9675,0;5.7861,-3.8395,0;2.6938,1.3169,0;5.7911,-2.1045,0;4.7859,-.3636,0;4.7857,1.3684,0;2.2786,5.6684,0;-.8653,-.5013,0;5.0922,4.4806,0;4.6237,3.0563,0;.868,2.0138,0;4.0879,5.6009,0;-.4337,1.2545,0;7.5342,-5.1452,0;.8677,-.9978,0;2.8483,-.788,0;2.1514,3.8623,0;8.291,-3.845,0;6.0348,-5.1378,0;6.6758,-1.5619,0;6.6767,-.9187,0;4.3214,-2.2788,0;4.8788,-2.5995,0;6.261,-.1993,0;5.7058,.1233,0;3.9042,-.917,0;3.9061,-1.559,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5196867

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196867.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196867.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196867.sdf

Formula	C₂₄H₂₁ClFN₅O
MW	449.92
InChIKey	ZLHRTCBGJICKAS-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	3.45
logP	4.2374
PSA	54.26
MR	129.414
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.00466
PM7_Total_Energy_ev	-5188.68866
PM7_Electronic_Energy_ev	-44132.67629
PM7_Dipole_Debye	5.1803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	434.35
PM7_COSMO_Volue_cubic_ang	509.96
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	3.014487175467202
OPENEYE_Name	[5-chloro-1-[(3-fluorophenyl)methyl]indol-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILES	c1cc(cc(c1)F)Cn2c3ccc(cc3cc2C(=O)N4CCN(CC4)c5ncccn5)Cl
Canonical_SMILES	Clc1ccc2c(c1)cc(n2Cc1cccc(c1)F)C(=O)N1CCN(CC1)c1ncccn1
InChI	1/C24H21ClFN5O/c25-19-5-6-21-18(14-19)15-22(31(21)16-17-3-1-4-20(26)13-17)23(32)29-9-11-30(12-10-29)24-27-7-2-8-28-24/h1-8,13-15H,9-12,16H2
InChI_3D	1S/C24H21ClFN5O/c25-19-5-6-21-18(14-19)15-22(31(21)16-17-3-1-4-20(26)13-17)23(32)29-9-11-30(12-10-29)24-27-7-2-8-28-24/h1-8,13-15H,9-12,16H2
AuxInfo	1/0/N:1,6,2,4,5,3,10,11,22,23,20,21,9,7,8,24,13,12,16,15,14,17,19,18,32,31,25,26,29,28,27,30/E:(7,8)(9,10)(11,12)(27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;d6;s6;s7s8;s2d9;s3d12;d4s9;s5d7;d8;;s17;;;s20;s21;s13;s10d18;d11s18;s14s17s24;s18s20s21;s19s22s23;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.6028,4.3781,0;4.2897,3.4284,0;.868,1.5138,0;3.9313,5.1261,0;0,1.0058,0;7.286,-4.7111,0;.868,-.4978,0;2.6938,-.3125,0;2.6403,3.967,0;7.791,-3.8421,0;6.286,-4.7055,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;2.9466,4.9243,0;;3.2858,.5023,0;6.2911,-2.9705,0;4.2858,.5024,0;6.2934,-1.2398,0;4.7911,-2.1073,0;5.7908,-.3694,0;4.2885,-1.2369,0;3.0028,2.268,0;7.2961,-2.9675,0;5.7861,-3.8395,0;2.6938,1.3169,0;5.7911,-2.1045,0;4.7859,-.3636,0;4.7857,1.3684,0;2.2786,5.6684,0;-.8653,-.5013,0;5.0922,4.4806,0;4.6237,3.0563,0;.868,2.0138,0;4.0879,5.6009,0;-.4337,1.2545,0;7.5342,-5.1452,0;.8677,-.9978,0;2.8483,-.788,0;2.1514,3.8623,0;8.291,-3.845,0;6.0348,-5.1378,0;6.6758,-1.5619,0;6.6767,-.9187,0;4.3214,-2.2788,0;4.8788,-2.5995,0;6.261,-.1993,0;5.7058,.1233,0;3.9042,-.917,0;3.9061,-1.559,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5196867
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196867.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196867.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196867.sdf