CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104212_p0 (4357)

Formula C₂₁H₂₅FN₆OS

MW 428.53

InChIKey LULSKQMAZNSTDS-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 3.6917

PSA 107.39

MR 120.658

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.7728

PM7_Total_Energy_ev -4970.56432

PM7_Electronic_Energy_ev -43981.94516

PM7_Dipole_Debye 4.96654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 400.88

PM7_COSMO_Volue_cubic_ang 514.63

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 2.8299323669978618

OPENEYE_Name 6-[5-(4-fluorophenyl)-3-(3-morpholinopropyl)imidazol-4-yl]-2-methylsulfanyl-pyrimidin-4-amine

SMILES c1cc(ccc1c2c(n(cn2)CCCN3CCOCC3)c4cc(nc(n4)SC)N)F

Canonical_SMILES CSc1nc(N)cc(n1)c1n(CCCN2CCOCC2)cnc1c1ccc(cc1)F

InChI 1/C21H25FN6OS/c1-30-21-25-17(13-18(23)26-21)20-19(15-3-5-16(22)6-4-15)24-14-28(20)8-2-7-27-9-11-29-12-10-27/h3-6,13-14H,2,7-12H2,1H3,(H2,23,25,26)/f/h23H2

InChI_3D 1S/C21H25FN6OS/c1-30-21-25-17(13-18(23)26-21)20-19(15-3-5-16(22)6-4-15)24-14-28(20)8-2-7-27-9-11-29-12-10-27/h3-6,13-14H,2,7-12H2,1H3,(H2,23,25,26)

AuxInfo 1/1/N:18,19,1,2,3,4,21,20,14,15,16,17,5,6,7,8,9,12,10,11,13,29,27,22,23,24,26,25,28,30/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9d10;s5;;;;s14;s15;;;s19;s19;d6s10;s9d13;d12s13;s6s11s20;s14s15s21;s12;s16s17;s8;s13s18;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;s27;/rC:.1154,4.647,0;1.2778,3.359,0;.8616,5.3205,0;2.024,4.0325,0;;-2.4525,1.8354,0;.3273,3.6697,0;1.8197,5.0166,0;0,1.0051,0;-.9718,2.4972,0;-.8675,1.5026,0;.8674,-.4976,0;1.7348,1.0051,0;-1.8469,-3.4895,0;-3.5454,-3.1357,0;-2.0519,-4.4736,0;-3.7504,-4.1197,0;4.1174,1.3732,0;-2.1867,-.8676,0;-1.9828,.1114,0;-2.3907,-1.8466,0;-1.9519,2.7029,0;.8674,1.5126,0;1.7348,0,0;-1.7788,1.0903,0;-2.5947,-2.8256,0;.8674,-1.4976,0;-3.0047,-4.7937,0;2.5621,5.6867,0;3.2529,1.8757,0;-.3606,4.8002,0;1.3816,2.8699,0;.7556,5.8091,0;2.4993,3.8771,0;-.4327,-.2506,0;-2.9497,1.7825,0;-1.5845,-3.064,0;-1.3824,-3.6745,0;-4.0452,-3.1197,0;-3.616,-2.6407,0;-1.5521,-4.4881,0;-1.9784,-4.9682,0;-4.0154,-4.5438,0;-4.2144,-3.9334,0;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;-1.6973,-.9696,0;-2.6762,-.7656,0;-2.4723,.2134,0;-1.4933,.0094,0;-1.9012,-1.9486,0;-2.8802,-1.7446,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates CHEMBL104212_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104212_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104212_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104212_p0.sdf

Formula	C₂₁H₂₅FN₆OS
MW	428.53
InChIKey	LULSKQMAZNSTDS-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	3.6917
PSA	107.39
MR	120.658
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.7728
PM7_Total_Energy_ev	-4970.56432
PM7_Electronic_Energy_ev	-43981.94516
PM7_Dipole_Debye	4.96654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	400.88
PM7_COSMO_Volue_cubic_ang	514.63
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	2.8299323669978618
OPENEYE_Name	6-[5-(4-fluorophenyl)-3-(3-morpholinopropyl)imidazol-4-yl]-2-methylsulfanyl-pyrimidin-4-amine
SMILES	c1cc(ccc1c2c(n(cn2)CCCN3CCOCC3)c4cc(nc(n4)SC)N)F
Canonical_SMILES	CSc1nc(N)cc(n1)c1n(CCCN2CCOCC2)cnc1c1ccc(cc1)F
InChI	1/C21H25FN6OS/c1-30-21-25-17(13-18(23)26-21)20-19(15-3-5-16(22)6-4-15)24-14-28(20)8-2-7-27-9-11-29-12-10-27/h3-6,13-14H,2,7-12H2,1H3,(H2,23,25,26)/f/h23H2
InChI_3D	1S/C21H25FN6OS/c1-30-21-25-17(13-18(23)26-21)20-19(15-3-5-16(22)6-4-15)24-14-28(20)8-2-7-27-9-11-29-12-10-27/h3-6,13-14H,2,7-12H2,1H3,(H2,23,25,26)
AuxInfo	1/1/N:18,19,1,2,3,4,21,20,14,15,16,17,5,6,7,8,9,12,10,11,13,29,27,22,23,24,26,25,28,30/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9d10;s5;;;;s14;s15;;;s19;s19;d6s10;s9d13;d12s13;s6s11s20;s14s15s21;s12;s16s17;s8;s13s18;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;s27;/rC:.1154,4.647,0;1.2778,3.359,0;.8616,5.3205,0;2.024,4.0325,0;;-2.4525,1.8354,0;.3273,3.6697,0;1.8197,5.0166,0;0,1.0051,0;-.9718,2.4972,0;-.8675,1.5026,0;.8674,-.4976,0;1.7348,1.0051,0;-1.8469,-3.4895,0;-3.5454,-3.1357,0;-2.0519,-4.4736,0;-3.7504,-4.1197,0;4.1174,1.3732,0;-2.1867,-.8676,0;-1.9828,.1114,0;-2.3907,-1.8466,0;-1.9519,2.7029,0;.8674,1.5126,0;1.7348,0,0;-1.7788,1.0903,0;-2.5947,-2.8256,0;.8674,-1.4976,0;-3.0047,-4.7937,0;2.5621,5.6867,0;3.2529,1.8757,0;-.3606,4.8002,0;1.3816,2.8699,0;.7556,5.8091,0;2.4993,3.8771,0;-.4327,-.2506,0;-2.9497,1.7825,0;-1.5845,-3.064,0;-1.3824,-3.6745,0;-4.0452,-3.1197,0;-3.616,-2.6407,0;-1.5521,-4.4881,0;-1.9784,-4.9682,0;-4.0154,-4.5438,0;-4.2144,-3.9334,0;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;-1.6973,-.9696,0;-2.6762,-.7656,0;-2.4723,.2134,0;-1.4933,.0094,0;-1.9012,-1.9486,0;-2.8802,-1.7446,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	CHEMBL104212_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104212_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104212_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104212_p0.sdf