CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191316_t0 (2533622)

Formula C₂₈H₂₉FN₆O₂

MW 500.58

InChIKey UNRTVIQQMJRQLZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.93

logP 4.4821

PSA 96.25

MR 143.491

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.36314

PM7_Total_Energy_ev -6001.89565

PM7_Electronic_Energy_ev -55631.60366

PM7_Dipole_Debye 7.36087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 496.2

PM7_COSMO_Volue_cubic_ang 588.26

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 3.1722737801111798

OPENEYE_Name 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-4~{H}-pyrazolo[1,5-a]pyrimidin-7-one

SMILES c1cc(ccc1c2cc(=O)n3c([nH]2)c(c(n3)c4c(nccn4)C)C(=O)N5CC(C5)CF)C6CCCCC6

Canonical_SMILES FCC1CN(C1)C(=O)c1c(nn2c1[nH]c(cc2=O)c1ccc(cc1)C1CCCCC1)c1nccnc1C

InChI 1/C28H29FN6O2/c1-17-25(31-12-11-30-17)26-24(28(37)34-15-18(14-29)16-34)27-32-22(13-23(36)35(27)33-26)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-13,18-19,32H,2-6,14-16H2,1H3

InChI_3D 1S/C28H29FN6O2/c1-17-25(31-12-11-30-17)26-24(28(37)34-15-18(14-29)16-34)27-32-22(13-23(36)35(27)33-26)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-13,18-19,32H,2-6,14-16H2,1H3

AuxInfo 1/0/N:27,18,19,20,21,22,3,4,1,2,6,5,14,28,23,24,12,26,25,9,7,15,16,8,11,10,13,17,37,30,29,33,31,34,32,35,36/E:(3,4)(5,6)(7,8)(9,10)(15,16)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s3d4;s8;s10;s11;d8;;s7d14;s14;s8;;s18;s18;s19;s20;;;s9s21s22;s23s24;s12;s26;s5d11;s6d12;d10;s13s16s31;s13s15;s17s23s24;d16;d17;s28;s1;s2;s3;s4;s5;s6;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s33;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;5.7869,1.3718,0;6.2907,.5021,0;-.8675,1.5033,0;2.6938,1.3168,0;-2.6115,2.5034,0;3.2858,.5022,0;4.2858,.5023,0;4.7896,-.3675,0;1.736,1.0058,0;;0,1.0058,0;.868,-.4979,0;3.2346,2.9811,0;-4.8189,5.2625,0;-3.8334,5.0926,0;-5.4632,4.4977,0;-3.4887,4.1484,0;-5.1185,3.5534,0;2.1161,5.2802,0;1.0652,4.334,0;-4.1295,3.374,0;1.1175,5.3326,0;4.2883,-1.2328,0;-.6301,5.4242,0;4.7869,1.3676,0;5.7946,-.3718,0;2.6938,-.3126,0;1.736,-.0013,0;.868,1.5137,0;2.0637,4.2817,0;.8674,-1.4979,0;4.2128,3.189,0;-1.6287,5.4766,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;6.0357,1.8055,0;6.7907,.5043,0;-.4327,-.2506,0;-5.2519,5.5125,0;-4.6488,5.7327,0;-3.8349,5.5926,0;-3.3412,5.1804,0;-5.8962,4.2477,0;-5.7842,4.881,0;-3.0564,4.3996,0;-3.1655,3.7669,0;-5.12,3.0534,0;-5.611,3.4671,0;2.1423,5.7795,0;2.6154,5.254,0;1.039,3.8347,0;.5658,4.3602,0;-4.301,2.9043,0;1.1437,5.8319,0;4.721,-1.4834,0;4.0377,-1.6654,0;3.8557,-.9821,0;-.6563,4.9249,0;-.6039,5.9235,0;.868,2.0137,0;

Duplicates CHEMBL5191316_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191316_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191316_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191316_t0.sdf

Formula	C₂₈H₂₉FN₆O₂
MW	500.58
InChIKey	UNRTVIQQMJRQLZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.93
logP	4.4821
PSA	96.25
MR	143.491
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.36314
PM7_Total_Energy_ev	-6001.89565
PM7_Electronic_Energy_ev	-55631.60366
PM7_Dipole_Debye	7.36087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	496.2
PM7_COSMO_Volue_cubic_ang	588.26
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	3.1722737801111798
OPENEYE_Name	5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-4~{H}-pyrazolo[1,5-a]pyrimidin-7-one
SMILES	c1cc(ccc1c2cc(=O)n3c([nH]2)c(c(n3)c4c(nccn4)C)C(=O)N5CC(C5)CF)C6CCCCC6
Canonical_SMILES	FCC1CN(C1)C(=O)c1c(nn2c1[nH]c(cc2=O)c1ccc(cc1)C1CCCCC1)c1nccnc1C
InChI	1/C28H29FN6O2/c1-17-25(31-12-11-30-17)26-24(28(37)34-15-18(14-29)16-34)27-32-22(13-23(36)35(27)33-26)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-13,18-19,32H,2-6,14-16H2,1H3
InChI_3D	1S/C28H29FN6O2/c1-17-25(31-12-11-30-17)26-24(28(37)34-15-18(14-29)16-34)27-32-22(13-23(36)35(27)33-26)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-13,18-19,32H,2-6,14-16H2,1H3
AuxInfo	1/0/N:27,18,19,20,21,22,3,4,1,2,6,5,14,28,23,24,12,26,25,9,7,15,16,8,11,10,13,17,37,30,29,33,31,34,32,35,36/E:(3,4)(5,6)(7,8)(9,10)(15,16)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s3d4;s8;s10;s11;d8;;s7d14;s14;s8;;s18;s18;s19;s20;;;s9s21s22;s23s24;s12;s26;s5d11;s6d12;d10;s13s16s31;s13s15;s17s23s24;d16;d17;s28;s1;s2;s3;s4;s5;s6;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s33;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;5.7869,1.3718,0;6.2907,.5021,0;-.8675,1.5033,0;2.6938,1.3168,0;-2.6115,2.5034,0;3.2858,.5022,0;4.2858,.5023,0;4.7896,-.3675,0;1.736,1.0058,0;;0,1.0058,0;.868,-.4979,0;3.2346,2.9811,0;-4.8189,5.2625,0;-3.8334,5.0926,0;-5.4632,4.4977,0;-3.4887,4.1484,0;-5.1185,3.5534,0;2.1161,5.2802,0;1.0652,4.334,0;-4.1295,3.374,0;1.1175,5.3326,0;4.2883,-1.2328,0;-.6301,5.4242,0;4.7869,1.3676,0;5.7946,-.3718,0;2.6938,-.3126,0;1.736,-.0013,0;.868,1.5137,0;2.0637,4.2817,0;.8674,-1.4979,0;4.2128,3.189,0;-1.6287,5.4766,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;6.0357,1.8055,0;6.7907,.5043,0;-.4327,-.2506,0;-5.2519,5.5125,0;-4.6488,5.7327,0;-3.8349,5.5926,0;-3.3412,5.1804,0;-5.8962,4.2477,0;-5.7842,4.881,0;-3.0564,4.3996,0;-3.1655,3.7669,0;-5.12,3.0534,0;-5.611,3.4671,0;2.1423,5.7795,0;2.6154,5.254,0;1.039,3.8347,0;.5658,4.3602,0;-4.301,2.9043,0;1.1437,5.8319,0;4.721,-1.4834,0;4.0377,-1.6654,0;3.8557,-.9821,0;-.6563,4.9249,0;-.6039,5.9235,0;.868,2.0137,0;
Duplicates	CHEMBL5191316_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191316_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191316_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191316_t0.sdf