CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192473 (2534862)

Formula C₂₇H₂₅FN₄O₂

MW 456.52

InChIKey YRUQPKVIVVDTNY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.4338

PSA 61.6

MR 138.499

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.89938

PM7_Total_Energy_ev -5451.97995

PM7_Electronic_Energy_ev -48239.3334

PM7_Dipole_Debye 2.85299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 453.07

PM7_COSMO_Volue_cubic_ang 546.96

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -4.6695

PM7_Electronigativity_ev 4.6695

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 2.80584612662463

OPENEYE_Name 1-[4-[6-(3-fluorophenyl)-2-[(3-hydroxyphenyl)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)Cc5cccc(c5)O

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

InChI 1/C27H25FN4O2/c1-2-26(34)30-11-13-31(14-12-30)27-24-10-9-21(20-6-4-7-22(28)16-20)17-25(24)29-32(27)18-19-5-3-8-23(33)15-19/h2-10,15-17,33H,1,11-14,18H2

InChI_3D 1S/C27H25FN4O2/c1-2-26(34)30-11-13-31(14-12-30)27-24-10-9-21(20-6-4-7-22(28)16-20)17-25(24)29-32(27)18-19-5-3-8-23(33)15-19/h2-10,15-17,33H,1,11-14,18H2

AuxInfo 1/0/N:20,21,2,1,6,4,8,7,5,3,25,26,23,24,11,10,9,27,15,14,13,18,17,12,16,22,19,34,28,31,30,29,33,32/E:(11,12)(13,14)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;s1;;;;s3;s5d9;s4d10s13;s6d11;s9s12;d7s11;d8s10;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;s33;/rC:-2.6025,1.4957,0;6.787,1.3721,0;.868,-.4979,0;-1.7328,1.002,0;;5.787,1.3677,0;7.291,.5023,0;-2.6068,2.5009,0;.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;6.7948,-.3719,0;-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;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;7.2962,-1.2371,0;-1.7459,4.0124,0;-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;7.791,.5045,0;-3.0417,2.7477,0;.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;7.7962,-1.2364,0;

Duplicates CHEMBL5192473

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192473.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192473.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192473.sdf

Formula	C₂₇H₂₅FN₄O₂
MW	456.52
InChIKey	YRUQPKVIVVDTNY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.4338
PSA	61.6
MR	138.499
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.89938
PM7_Total_Energy_ev	-5451.97995
PM7_Electronic_Energy_ev	-48239.3334
PM7_Dipole_Debye	2.85299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	453.07
PM7_COSMO_Volue_cubic_ang	546.96
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-4.6695
PM7_Electronigativity_ev	4.6695
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	2.80584612662463
OPENEYE_Name	1-[4-[6-(3-fluorophenyl)-2-[(3-hydroxyphenyl)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)Cc5cccc(c5)O
Canonical_SMILES	C=CC(=O)N1CCN(CC1)c1n(Cc2cccc(c2)O)nc2c1ccc(c2)c1cccc(c1)F
InChI	1/C27H25FN4O2/c1-2-26(34)30-11-13-31(14-12-30)27-24-10-9-21(20-6-4-7-22(28)16-20)17-25(24)29-32(27)18-19-5-3-8-23(33)15-19/h2-10,15-17,33H,1,11-14,18H2
InChI_3D	1S/C27H25FN4O2/c1-2-26(34)30-11-13-31(14-12-30)27-24-10-9-21(20-6-4-7-22(28)16-20)17-25(24)29-32(27)18-19-5-3-8-23(33)15-19/h2-10,15-17,33H,1,11-14,18H2
AuxInfo	1/0/N:20,21,2,1,6,4,8,7,5,3,25,26,23,24,11,10,9,27,15,14,13,18,17,12,16,22,19,34,28,31,30,29,33,32/E:(11,12)(13,14)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;s1;;;;s3;s5d9;s4d10s13;s6d11;s9s12;d7s11;d8s10;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;s33;/rC:-2.6025,1.4957,0;6.787,1.3721,0;.868,-.4979,0;-1.7328,1.002,0;;5.787,1.3677,0;7.291,.5023,0;-2.6068,2.5009,0;.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;6.7948,-.3719,0;-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;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;7.2962,-1.2371,0;-1.7459,4.0124,0;-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;7.791,.5045,0;-3.0417,2.7477,0;.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;7.7962,-1.2364,0;
Duplicates	CHEMBL5192473
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192473.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192473.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192473.sdf