CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188901 (2530910)

Formula C₂₇H₂₇FN₄O

MW 442.54

InChIKey GDWBDMKLLXWSDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

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 5.01

logP 4.9522

PSA 41.37

MR 136.95

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.2886

PM7_Total_Energy_ev -5184.53443

PM7_Electronic_Energy_ev -46197.67612

PM7_Dipole_Debye 5.13045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 449.68

PM7_COSMO_Volue_cubic_ang 541.28

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 2.72561868556701

OPENEYE_Name 1-[4-[2-benzyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]propan-1-one

SMILES c1ccc(cc1)Cn2c(c3ccc(cc3n2)c4cccc(c4)F)N5CCN(CC5)C(=O)CC

Canonical_SMILES CCC(=O)N1CCN(CC1)c1n(Cc2ccccc2)nc2c1ccc(c2)c1cccc(c1)F

InChI 1/C27H27FN4O/c1-2-26(33)30-13-15-31(16-14-30)27-24-12-11-22(21-9-6-10-23(28)17-21)18-25(24)29-32(27)19-20-7-4-3-5-8-20/h3-12,17-18H,2,13-16,19H2,1H3

InChI_3D 1S/C27H27FN4O/c1-2-26(33)30-13-15-31(16-14-30)27-24-12-11-22(21-9-6-10-23(28)17-21)18-25(24)29-32(27)19-20-7-4-3-5-8-20/h3-12,17-18H,2,13-16,19H2,1H3

AuxInfo 1/0/N:25,27,1,2,3,4,8,9,6,10,7,5,23,24,21,22,12,11,26,16,15,14,18,13,17,20,19,33,28,31,30,29,32/E:(4,5)(7,8)(13,14)(15,16)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;;;s5;s7d11;s6d12s14;d8s9;s11s13;d10s12;d13;;;;s21;s22;;s16;s20s25;d17;s19s26s28;s19s21s22;s20s23s24;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:7.2962,.5024,0;6.7988,-.3651,0;6.7986,1.3699,0;-2.6025,1.4957,0;.868,-.4979,0;-1.7328,1.002,0;;5.7936,-.3652,0;5.7934,1.3698,0;-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;-1.7416,3.0124,0;2.6938,-.3126,0;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;2.5945,-5.6128,0;4.2858,.5023,0;3.2637,-4.8697,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;3.6239,-3.1755,0;4.911,-4.3345,0;-1.7459,4.0124,0;7.7962,.5025,0;7.0494,-.7977,0;7.0493,1.8026,0;-3.034,1.2432,0;.8677,-.9979,0;-1.7306,.502,0;-.4327,-.2506,0;5.5449,-.7989,0;5.5447,1.8036,0;-3.0417,2.7477,0;.868,2.0137,0;-.4392,2.7591,0;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;2.9661,-5.9474,0;2.2229,-5.2782,0;2.2599,-5.9844,0;4.2858,.0023,0;4.2858,1.0023,0;3.6352,-5.2043,0;2.8921,-4.5351,0;

Duplicates CHEMBL5188901

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188901.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188901.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188901.sdf

Formula	C₂₇H₂₇FN₄O
MW	442.54
InChIKey	GDWBDMKLLXWSDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
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	5.01
logP	4.9522
PSA	41.37
MR	136.95
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.2886
PM7_Total_Energy_ev	-5184.53443
PM7_Electronic_Energy_ev	-46197.67612
PM7_Dipole_Debye	5.13045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	449.68
PM7_COSMO_Volue_cubic_ang	541.28
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	2.72561868556701
OPENEYE_Name	1-[4-[2-benzyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]propan-1-one
SMILES	c1ccc(cc1)Cn2c(c3ccc(cc3n2)c4cccc(c4)F)N5CCN(CC5)C(=O)CC
Canonical_SMILES	CCC(=O)N1CCN(CC1)c1n(Cc2ccccc2)nc2c1ccc(c2)c1cccc(c1)F
InChI	1/C27H27FN4O/c1-2-26(33)30-13-15-31(16-14-30)27-24-12-11-22(21-9-6-10-23(28)17-21)18-25(24)29-32(27)19-20-7-4-3-5-8-20/h3-12,17-18H,2,13-16,19H2,1H3
InChI_3D	1S/C27H27FN4O/c1-2-26(33)30-13-15-31(16-14-30)27-24-12-11-22(21-9-6-10-23(28)17-21)18-25(24)29-32(27)19-20-7-4-3-5-8-20/h3-12,17-18H,2,13-16,19H2,1H3
AuxInfo	1/0/N:25,27,1,2,3,4,8,9,6,10,7,5,23,24,21,22,12,11,26,16,15,14,18,13,17,20,19,33,28,31,30,29,32/E:(4,5)(7,8)(13,14)(15,16)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;;;s5;s7d11;s6d12s14;d8s9;s11s13;d10s12;d13;;;;s21;s22;;s16;s20s25;d17;s19s26s28;s19s21s22;s20s23s24;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:7.2962,.5024,0;6.7988,-.3651,0;6.7986,1.3699,0;-2.6025,1.4957,0;.868,-.4979,0;-1.7328,1.002,0;;5.7936,-.3652,0;5.7934,1.3698,0;-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;-1.7416,3.0124,0;2.6938,-.3126,0;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;2.5945,-5.6128,0;4.2858,.5023,0;3.2637,-4.8697,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;3.6239,-3.1755,0;4.911,-4.3345,0;-1.7459,4.0124,0;7.7962,.5025,0;7.0494,-.7977,0;7.0493,1.8026,0;-3.034,1.2432,0;.8677,-.9979,0;-1.7306,.502,0;-.4327,-.2506,0;5.5449,-.7989,0;5.5447,1.8036,0;-3.0417,2.7477,0;.868,2.0137,0;-.4392,2.7591,0;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;2.9661,-5.9474,0;2.2229,-5.2782,0;2.2599,-5.9844,0;4.2858,.0023,0;4.2858,1.0023,0;3.6352,-5.2043,0;2.8921,-4.5351,0;
Duplicates	CHEMBL5188901
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188901.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188901.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188901.sdf