CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199800_t1 (2542796)

Formula C₂₁H₁₈FN₇O₂S

MW 451.48

InChIKey KVXPBWSBWYUJDM-ORVKFNBTNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.5613

PSA 126.83

MR 117.963

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.04234

PM7_Total_Energy_ev -5355.83483

PM7_Electronic_Energy_ev -44394.63754

PM7_Dipole_Debye 6.5866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 427.08

PM7_COSMO_Volue_cubic_ang 493.59

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 3.2757552678344757

OPENEYE_Name ~{N}-[(1~{S})-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7~{H}-purin-6-amine

SMILES c1cc(cc(c1)S(=O)(=O)C)n2c3cc(ccc3c(n2)C(C)Nc4c5c(ncn4)nc[nH]5)F

Canonical_SMILES Fc1ccc2c(c1)n(nc2[C@@H](Nc1ncnc2c1[nH]cn2)C)c1cccc(c1)S(=O)(=O)C

InChI 1/C21H18FN7O2S/c1-12(27-21-19-20(24-10-23-19)25-11-26-21)18-16-7-6-13(22)8-17(16)29(28-18)14-4-3-5-15(9-14)32(2,30)31/h3-12H,1-2H3,(H2,23,24,25,26,27)/f/h23,27H

InChI_3D 1S/C21H18FN7O2S/c1-12(27-21-19-20(24-10-23-19)25-11-26-21)18-16-7-6-13(22)8-17(16)29(28-18)14-4-3-5-15(9-14)32(2,30)31/h3-12H,1-2H3,(H2,23,24,25,26,27)/t12-/m0/s1

AuxInfo 1/1/N:19,20,1,3,5,4,2,6,7,9,8,21,14,13,15,10,12,16,11,17,18,31,24,26,22,23,28,25,27,29,30,32/E:(30,31)/F:m/E:m/CRV:32.6/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;s2;;s6d10;s3d7;s4d6;d5s7;s10;d11;s11;;;s16s19;d8s17;s8d18;s9s11;d16;d9s17;s12s13s25;s18s21;;;s14;s15s20d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s24;s28;/rC:4.2939,3.4269,0;.868,-.4979,0;3.9807,2.4771,0;;3.6224,4.1749,0;.868,1.5137,0;2.3314,3.0159,0;5.951,-1.8885,0;4.7765,-4.998,0;1.736,-.0013,0;4.6062,-3.3773,0;1.736,1.0058,0;3.0028,2.2678,0;0,1.0058,0;2.6377,3.9732,0;2.6938,-.3126,0;5.5912,-3.5868,0;4.2899,-2.4227,0;2.0517,-1.5726,0;1.3017,5.4614,0;3.0028,-1.2637,0;6.2575,-2.841,0;4.9672,-1.6793,0;4.1028,-4.2495,0;3.2858,.5022,0;5.6966,-4.5884,0;2.6938,1.3168,0;3.3117,-2.2147,0;1.2256,4.0493,0;2.7138,5.3853,0;-.8675,1.5033,0;1.9697,4.7173,0;4.7833,3.5294,0;.8677,-.9979,0;4.3147,2.1051,0;-.4327,-.2506,0;3.779,4.6497,0;.868,2.0137,0;1.8424,2.9112,0;6.2861,-1.5174,0;4.6725,-5.4871,0;1.8972,-1.0971,0;2.2062,-2.0482,0;1.5762,-1.7271,0;.9296,5.1274,0;1.6738,5.7955,0;.9677,5.8335,0;3.4783,-1.1092,0;3.6055,-4.3018,0;2.9772,-2.5863,0;

Duplicates CHEMBL5199800_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199800_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199800_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199800_t1.sdf

Formula	C₂₁H₁₈FN₇O₂S
MW	451.48
InChIKey	KVXPBWSBWYUJDM-ORVKFNBTNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.5613
PSA	126.83
MR	117.963
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.04234
PM7_Total_Energy_ev	-5355.83483
PM7_Electronic_Energy_ev	-44394.63754
PM7_Dipole_Debye	6.5866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	427.08
PM7_COSMO_Volue_cubic_ang	493.59
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	3.2757552678344757
OPENEYE_Name	~{N}-[(1~{S})-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-7~{H}-purin-6-amine
SMILES	c1cc(cc(c1)S(=O)(=O)C)n2c3cc(ccc3c(n2)C(C)Nc4c5c(ncn4)nc[nH]5)F
Canonical_SMILES	Fc1ccc2c(c1)n(nc2[C@@H](Nc1ncnc2c1[nH]cn2)C)c1cccc(c1)S(=O)(=O)C
InChI	1/C21H18FN7O2S/c1-12(27-21-19-20(24-10-23-19)25-11-26-21)18-16-7-6-13(22)8-17(16)29(28-18)14-4-3-5-15(9-14)32(2,30)31/h3-12H,1-2H3,(H2,23,24,25,26,27)/f/h23,27H
InChI_3D	1S/C21H18FN7O2S/c1-12(27-21-19-20(24-10-23-19)25-11-26-21)18-16-7-6-13(22)8-17(16)29(28-18)14-4-3-5-15(9-14)32(2,30)31/h3-12H,1-2H3,(H2,23,24,25,26,27)/t12-/m0/s1
AuxInfo	1/1/N:19,20,1,3,5,4,2,6,7,9,8,21,14,13,15,10,12,16,11,17,18,31,24,26,22,23,28,25,27,29,30,32/E:(30,31)/F:m/E:m/CRV:32.6/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;s2;;s6d10;s3d7;s4d6;d5s7;s10;d11;s11;;;s16s19;d8s17;s8d18;s9s11;d16;d9s17;s12s13s25;s18s21;;;s14;s15s20d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s24;s28;/rC:4.2939,3.4269,0;.868,-.4979,0;3.9807,2.4771,0;;3.6224,4.1749,0;.868,1.5137,0;2.3314,3.0159,0;5.951,-1.8885,0;4.7765,-4.998,0;1.736,-.0013,0;4.6062,-3.3773,0;1.736,1.0058,0;3.0028,2.2678,0;0,1.0058,0;2.6377,3.9732,0;2.6938,-.3126,0;5.5912,-3.5868,0;4.2899,-2.4227,0;2.0517,-1.5726,0;1.3017,5.4614,0;3.0028,-1.2637,0;6.2575,-2.841,0;4.9672,-1.6793,0;4.1028,-4.2495,0;3.2858,.5022,0;5.6966,-4.5884,0;2.6938,1.3168,0;3.3117,-2.2147,0;1.2256,4.0493,0;2.7138,5.3853,0;-.8675,1.5033,0;1.9697,4.7173,0;4.7833,3.5294,0;.8677,-.9979,0;4.3147,2.1051,0;-.4327,-.2506,0;3.779,4.6497,0;.868,2.0137,0;1.8424,2.9112,0;6.2861,-1.5174,0;4.6725,-5.4871,0;1.8972,-1.0971,0;2.2062,-2.0482,0;1.5762,-1.7271,0;.9296,5.1274,0;1.6738,5.7955,0;.9677,5.8335,0;3.4783,-1.1092,0;3.6055,-4.3018,0;2.9772,-2.5863,0;
Duplicates	CHEMBL5199800_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199800_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199800_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199800_t1.sdf