CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187123 (2529016)

Formula C₂₇H₂₄ClFN₄O

MW 474.97

InChIKey YBQATMQPLNYOPZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.87

logP 5.3816

PSA 41.37

MR 141.486

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.25208

PM7_Total_Energy_ev -5410.13928

PM7_Electronic_Energy_ev -47915.11975

PM7_Dipole_Debye 2.01808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 463.44

PM7_COSMO_Volue_cubic_ang 561.1

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 2.8568057486803142

OPENEYE_Name 1-[4-[2-[(3-chlorophenyl)methyl]-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one

SMILES c1cc(cc(c1)F)c2ccc3c(c2)nn(c3N4CCN(CC4)C(=O)C=C)Cc5cccc(c5)Cl

Canonical_SMILES C=CC(=O)N1CCN(CC1)c1n(Cc2cccc(c2)Cl)nc2c1ccc(c2)c1cccc(c1)F

InChI 1/C27H24ClFN4O/c1-2-26(34)31-11-13-32(14-12-31)27-24-10-9-21(20-6-4-8-23(29)16-20)17-25(24)30-33(27)18-19-5-3-7-22(28)15-19/h2-10,15-17H,1,11-14,18H2

InChI_3D 1S/C27H24ClFN4O/c1-2-26(34)31-11-13-32(14-12-31)27-24-10-9-21(20-6-4-8-23(29)16-20)17-25(24)30-33(27)18-19-5-3-7-22(28)15-19/h2-10,15-17H,1,11-14,18H2

AuxInfo 1/0/N:20,21,2,1,6,4,8,7,5,3,25,26,23,24,11,10,9,27,15,14,13,18,17,12,16,22,19,34,33,28,31,30,29,32/E:(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s1;s2;;;;s3;s5d9;s4d10s13;s6d11;s9s12;d7s10;d8s11;d12;;d20;s21;;;s23;s24;s15;d16;s19s27s28;s19s23s24;s22s25s26;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-2.6025,1.4957,0;6.787,1.3721,0;.868,-.4979,0;-1.7328,1.002,0;;5.787,1.3677,0;-2.6068,2.5009,0;7.291,.5023,0;.868,1.5137,0;-.8719,2.5085,0;5.7897,-.3675,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;5.2858,.5023,0;1.736,1.0058,0;-1.7416,3.0124,0;6.7948,-.3719,0;2.6938,-.3126,0;5.2199,-5.2856,0;4.911,-4.3345,0;3.9328,-4.1266,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;4.2858,.5023,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;3.6239,-3.1755,0;3.2637,-4.8697,0;-1.7459,4.0124,0;7.2962,-1.2371,0;-3.034,1.2432,0;7.0358,1.8058,0;.8677,-.9979,0;-1.7306,.502,0;-.4327,-.2506,0;5.5364,1.8003,0;-3.0417,2.7477,0;7.791,.5045,0;.868,2.0137,0;-.4392,2.7591,0;5.5391,-.8001,0;5.709,-5.3896,0;4.8854,-5.6572,0;5.2456,-3.963,0;3.998,-.9692,0;4.4765,-1.3989,0;1.8899,-2.2392,0;2.0245,-1.6103,0;4.7331,-2.1893,0;4.6013,-2.8177,0;2.6227,-3.4605,0;2.1468,-3.0295,0;4.2858,.0023,0;4.2858,1.0023,0;

Duplicates CHEMBL5187123

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187123.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187123.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187123.sdf

Formula	C₂₇H₂₄ClFN₄O
MW	474.97
InChIKey	YBQATMQPLNYOPZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.87
logP	5.3816
PSA	41.37
MR	141.486
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.25208
PM7_Total_Energy_ev	-5410.13928
PM7_Electronic_Energy_ev	-47915.11975
PM7_Dipole_Debye	2.01808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	463.44
PM7_COSMO_Volue_cubic_ang	561.1
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	2.8568057486803142
OPENEYE_Name	1-[4-[2-[(3-chlorophenyl)methyl]-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILES	c1cc(cc(c1)F)c2ccc3c(c2)nn(c3N4CCN(CC4)C(=O)C=C)Cc5cccc(c5)Cl
Canonical_SMILES	C=CC(=O)N1CCN(CC1)c1n(Cc2cccc(c2)Cl)nc2c1ccc(c2)c1cccc(c1)F
InChI	1/C27H24ClFN4O/c1-2-26(34)31-11-13-32(14-12-31)27-24-10-9-21(20-6-4-8-23(29)16-20)17-25(24)30-33(27)18-19-5-3-7-22(28)15-19/h2-10,15-17H,1,11-14,18H2
InChI_3D	1S/C27H24ClFN4O/c1-2-26(34)31-11-13-32(14-12-31)27-24-10-9-21(20-6-4-8-23(29)16-20)17-25(24)30-33(27)18-19-5-3-7-22(28)15-19/h2-10,15-17H,1,11-14,18H2
AuxInfo	1/0/N:20,21,2,1,6,4,8,7,5,3,25,26,23,24,11,10,9,27,15,14,13,18,17,12,16,22,19,34,33,28,31,30,29,32/E:(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s1;s2;;;;s3;s5d9;s4d10s13;s6d11;s9s12;d7s10;d8s11;d12;;d20;s21;;;s23;s24;s15;d16;s19s27s28;s19s23s24;s22s25s26;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-2.6025,1.4957,0;6.787,1.3721,0;.868,-.4979,0;-1.7328,1.002,0;;5.787,1.3677,0;-2.6068,2.5009,0;7.291,.5023,0;.868,1.5137,0;-.8719,2.5085,0;5.7897,-.3675,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;5.2858,.5023,0;1.736,1.0058,0;-1.7416,3.0124,0;6.7948,-.3719,0;2.6938,-.3126,0;5.2199,-5.2856,0;4.911,-4.3345,0;3.9328,-4.1266,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;4.2858,.5023,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;3.6239,-3.1755,0;3.2637,-4.8697,0;-1.7459,4.0124,0;7.2962,-1.2371,0;-3.034,1.2432,0;7.0358,1.8058,0;.8677,-.9979,0;-1.7306,.502,0;-.4327,-.2506,0;5.5364,1.8003,0;-3.0417,2.7477,0;7.791,.5045,0;.868,2.0137,0;-.4392,2.7591,0;5.5391,-.8001,0;5.709,-5.3896,0;4.8854,-5.6572,0;5.2456,-3.963,0;3.998,-.9692,0;4.4765,-1.3989,0;1.8899,-2.2392,0;2.0245,-1.6103,0;4.7331,-2.1893,0;4.6013,-2.8177,0;2.6227,-3.4605,0;2.1468,-3.0295,0;4.2858,.0023,0;4.2858,1.0023,0;
Duplicates	CHEMBL5187123
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187123.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187123.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187123.sdf