CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186934 (2528816)

Formula C₂₄H₂₁Cl₂N₅O

MW 466.37

InChIKey XEOCPOSUXTXTCV-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 3.99

logP 4.7517

PSA 54.26

MR 134.466

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.24258

PM7_Total_Energy_ev -4990.0932

PM7_Electronic_Energy_ev -43271.51222

PM7_Dipole_Debye 6.36138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -1.071

PM7_COSMO_Area_square_ang 448.24

PM7_COSMO_Volue_cubic_ang 521.44

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 3.115254556861709

OPENEYE_Name [1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

SMILES c1ccc2c(c1)c(cn2Cc3ccc(cc3Cl)Cl)C(=O)N4CCN(CC4)c5ncccn5

Canonical_SMILES Clc1ccc(c(c1)Cl)Cn1cc(c2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1

InChI 1/C24H21Cl2N5O/c25-18-7-6-17(21(26)14-18)15-31-16-20(19-4-1-2-5-22(19)31)23(32)29-10-12-30(13-11-29)24-27-8-3-9-28-24/h1-9,14,16H,10-13,15H2

InChI_3D 1S/C24H21Cl2N5O/c25-18-7-6-17(21(26)14-18)15-31-16-20(19-4-1-2-5-22(19)31)23(32)29-10-12-30(13-11-29)24-27-8-3-9-28-24/h1-9,14,16H,10-13,15H2

AuxInfo 1/0/N:1,2,7,3,5,4,6,9,10,22,23,20,21,8,24,11,14,16,12,13,17,15,19,18,31,32,25,26,29,28,27,30/E:(8,9)(10,11)(12,13)(27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s7;;d3;d11s12;s4;d5s12;s6d8;s8d14;;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:;0,1.0058,0;.868,-.4978,0;4.2957,3.4251,0;.868,1.5138,0;4.6047,4.3762,0;8.8882,-2.5058,0;2.9561,4.9172,0;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;3.9399,5.1233,0;2.637,3.964,0;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;4.2531,6.073,0;1.6583,3.759,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.6297,3.0531,0;.868,2.0138,0;5.0941,4.4787,0;9.3777,-2.6077,0;2.6237,5.2907,0;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 CHEMBL5186934

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186934.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186934.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186934.sdf

Formula	C₂₄H₂₁Cl₂N₅O
MW	466.37
InChIKey	XEOCPOSUXTXTCV-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	3.99
logP	4.7517
PSA	54.26
MR	134.466
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.24258
PM7_Total_Energy_ev	-4990.0932
PM7_Electronic_Energy_ev	-43271.51222
PM7_Dipole_Debye	6.36138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-1.071
PM7_COSMO_Area_square_ang	448.24
PM7_COSMO_Volue_cubic_ang	521.44
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	3.115254556861709
OPENEYE_Name	[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILES	c1ccc2c(c1)c(cn2Cc3ccc(cc3Cl)Cl)C(=O)N4CCN(CC4)c5ncccn5
Canonical_SMILES	Clc1ccc(c(c1)Cl)Cn1cc(c2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1
InChI	1/C24H21Cl2N5O/c25-18-7-6-17(21(26)14-18)15-31-16-20(19-4-1-2-5-22(19)31)23(32)29-10-12-30(13-11-29)24-27-8-3-9-28-24/h1-9,14,16H,10-13,15H2
InChI_3D	1S/C24H21Cl2N5O/c25-18-7-6-17(21(26)14-18)15-31-16-20(19-4-1-2-5-22(19)31)23(32)29-10-12-30(13-11-29)24-27-8-3-9-28-24/h1-9,14,16H,10-13,15H2
AuxInfo	1/0/N:1,2,7,3,5,4,6,9,10,22,23,20,21,8,24,11,14,16,12,13,17,15,19,18,31,32,25,26,29,28,27,30/E:(8,9)(10,11)(12,13)(27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s7;;d3;d11s12;s4;d5s12;s6d8;s8d14;;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:;0,1.0058,0;.868,-.4978,0;4.2957,3.4251,0;.868,1.5138,0;4.6047,4.3762,0;8.8882,-2.5058,0;2.9561,4.9172,0;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;3.9399,5.1233,0;2.637,3.964,0;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;4.2531,6.073,0;1.6583,3.759,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.6297,3.0531,0;.868,2.0138,0;5.0941,4.4787,0;9.3777,-2.6077,0;2.6237,5.2907,0;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	CHEMBL5186934
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186934.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186934.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186934.sdf