CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189196 (2531249)

Formula C₂₈H₂₇FN₄O₂

MW 470.55

InChIKey PXUUVSADLFLQGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 4.7368

PSA 50.6

MR 142.968

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.21352

PM7_Total_Energy_ev -5601.49264

PM7_Electronic_Energy_ev -50457.34605

PM7_Dipole_Debye 5.19095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 474.68

PM7_COSMO_Volue_cubic_ang 567.29

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 2.707710830975045

OPENEYE_Name 1-[4-[6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]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)Cc5ccc(cc5)OC

Canonical_SMILES C=CC(=O)N1CCN(CC1)c1n(Cc2ccc(cc2)OC)nc2c1ccc(c2)c1cccc(c1)F

InChI 1/C28H27FN4O2/c1-3-27(34)31-13-15-32(16-14-31)28-25-12-9-22(21-5-4-6-23(29)17-21)18-26(25)30-33(28)19-20-7-10-24(35-2)11-8-20/h3-12,17-18H,1,13-16,19H2,2H3

InChI_3D 1S/C28H27FN4O2/c1-3-27(34)31-13-15-32(16-14-31)28-25-12-9-22(21-5-4-6-23(29)17-21)18-26(25)30-33(28)19-20-7-10-24(35-2)11-8-20/h3-12,17-18H,1,13-16,19H2,2H3

AuxInfo 1/0/N:20,27,21,1,3,9,5,6,4,7,8,2,25,26,23,24,11,10,28,15,14,13,18,17,12,16,22,19,35,29,32,31,30,33,34/E:(7,8)(10,11)(13,14)(15,16)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;;s2;s4d10;s3d11s13;s5d6;s10s12;s7d8;d9s11;d12;;d20;s21;;;s23;s24;;s15;d16;s19s28s29;s19s23s24;s22s25s26;d22;s17s27;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;s27;s28;s28;/rC:-2.6025,1.4957,0;.868,-.4979,0;-1.7328,1.002,0;;5.7832,1.3698,0;5.7834,-.3652,0;6.7884,1.3699,0;6.7886,-.3651,0;-2.6068,2.5009,0;.868,1.5137,0;-.8719,2.5085,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;5.2858,.5023,0;1.736,1.0058,0;7.2962,.5024,0;-1.7416,3.0124,0;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;8.7961,1.3685,0;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;8.2962,.5025,0;-1.7459,4.0124,0;-3.034,1.2432,0;.8677,-.9979,0;-1.7306,.502,0;-.4327,-.2506,0;5.5326,1.8025,0;5.5327,-.7978,0;7.0371,1.8037,0;7.0373,-.7988,0;-3.0417,2.7477,0;.868,2.0137,0;-.4392,2.7591,0;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;8.3631,1.6185,0;9.2292,1.1186,0;9.0461,1.8016,0;4.2858,.0023,0;4.2858,1.0023,0;

Duplicates CHEMBL5189196

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189196.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189196.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189196.sdf

Formula	C₂₈H₂₇FN₄O₂
MW	470.55
InChIKey	PXUUVSADLFLQGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	4.7368
PSA	50.6
MR	142.968
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.21352
PM7_Total_Energy_ev	-5601.49264
PM7_Electronic_Energy_ev	-50457.34605
PM7_Dipole_Debye	5.19095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	474.68
PM7_COSMO_Volue_cubic_ang	567.29
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	2.707710830975045
OPENEYE_Name	1-[4-[6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]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)Cc5ccc(cc5)OC
Canonical_SMILES	C=CC(=O)N1CCN(CC1)c1n(Cc2ccc(cc2)OC)nc2c1ccc(c2)c1cccc(c1)F
InChI	1/C28H27FN4O2/c1-3-27(34)31-13-15-32(16-14-31)28-25-12-9-22(21-5-4-6-23(29)17-21)18-26(25)30-33(28)19-20-7-10-24(35-2)11-8-20/h3-12,17-18H,1,13-16,19H2,2H3
InChI_3D	1S/C28H27FN4O2/c1-3-27(34)31-13-15-32(16-14-31)28-25-12-9-22(21-5-4-6-23(29)17-21)18-26(25)30-33(28)19-20-7-10-24(35-2)11-8-20/h3-12,17-18H,1,13-16,19H2,2H3
AuxInfo	1/0/N:20,27,21,1,3,9,5,6,4,7,8,2,25,26,23,24,11,10,28,15,14,13,18,17,12,16,22,19,35,29,32,31,30,33,34/E:(7,8)(10,11)(13,14)(15,16)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;;s2;s4d10;s3d11s13;s5d6;s10s12;s7d8;d9s11;d12;;d20;s21;;;s23;s24;;s15;d16;s19s28s29;s19s23s24;s22s25s26;d22;s17s27;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;s27;s28;s28;/rC:-2.6025,1.4957,0;.868,-.4979,0;-1.7328,1.002,0;;5.7832,1.3698,0;5.7834,-.3652,0;6.7884,1.3699,0;6.7886,-.3651,0;-2.6068,2.5009,0;.868,1.5137,0;-.8719,2.5085,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;5.2858,.5023,0;1.736,1.0058,0;7.2962,.5024,0;-1.7416,3.0124,0;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;8.7961,1.3685,0;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;8.2962,.5025,0;-1.7459,4.0124,0;-3.034,1.2432,0;.8677,-.9979,0;-1.7306,.502,0;-.4327,-.2506,0;5.5326,1.8025,0;5.5327,-.7978,0;7.0371,1.8037,0;7.0373,-.7988,0;-3.0417,2.7477,0;.868,2.0137,0;-.4392,2.7591,0;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;8.3631,1.6185,0;9.2292,1.1186,0;9.0461,1.8016,0;4.2858,.0023,0;4.2858,1.0023,0;
Duplicates	CHEMBL5189196
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189196.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189196.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189196.sdf