CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199163_p7 (2542111)

Formula C₁₉H₂₄FN₆O₂S

MW 419.5

InChIKey SBLCHFRVBHBJPF-MRROEJTHNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.6827

PSA 127

MR 116.306

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.97986

PM7_Total_Energy_ev -4999.81549

PM7_Electronic_Energy_ev -42574.40775

PM7_Dipole_Debye 11.70944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.381

PM7_LUMO_Energy_ev -3.747

PM7_COSMO_Area_square_ang 402.46

PM7_COSMO_Volue_cubic_ang 470.5

PM7_Electron_Affinity_ev 3.747

PM7_Ionization_Energy_ev 10.381

PM7_Energy_Gap_ev 6.634

PM7_Global_Hardness_ev 3.317

PM7_Global_Softness_ev 0.3014772384684956

PM7_Chemical_Potential_ev -7.064

PM7_Electronigativity_ev 7.064

PM7_Back_Donation_Energy_ev -0.82925

PM7_Electrophilicity_ev 7.521871570696413

OPENEYE_Name 2-[1-[6-fluoro-8-(methylamino)-2-methylsulfonyl-9~{H}-pyrimido[4,5-b]indol-4-yl]azetidin-3-ylidene]butylammonium

SMILES c1c2c3c(nc(nc3N4CC(=C(CC)C[NH3+])C4)S(=O)(=O)C)[nH]c2c(cc1F)NC

Canonical_SMILES CCC(=C1CN(C1)c1nc(nc2c1c1cc(F)cc(c1[nH]2)NC)S(=O)(=O)C)C[NH3+]

InChI 1/C19H23FN6O2S/c1-4-10(7-21)11-8-26(9-11)18-15-13-5-12(20)6-14(22-2)16(13)23-17(15)24-19(25-18)29(3,27)28/h5-6,22H,4,7-9,21H2,1-3H3,(H,23,24,25)/p+1/fC19H24FN6O2S/h21,23H/q+1

InChI_3D 1S/C19H23FN6O2S/c1-4-10(7-21)11-8-26(9-11)18-15-13-5-12(20)6-14(22-2)16(13)23-17(15)24-19(25-18)29(3,27)28/h5-6,22H,4,7-9,21H2,1-3H3,(H,23,24,25)/p+1

AuxInfo 1/1/N:15,16,17,18,1,2,19,13,14,12,11,7,3,6,4,5,8,9,10,28,24,25,22,20,21,23,26,27,29/E:(8,9)(27,28)/F:m/E:m/CRV:29.6/rA:53nCCCCCCCCCCCCCCCCCCCNNNNN+NOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s3;s2d5;s1d2;d4;s4;;;d11;s11;s11;;;;s12s15;s12;s8d10;d9s10;s5s8;s9s13s14;s19;s6s16;;;s7;s10s17d26d27;s1;s2;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s24;s24;s25;s24;/rC:-1.3124,-1.1604,0;;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-.3205,-.9605,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-2.684,-4.1616,0;-2.3781,-5.1137,0;-3.5734,-3.7048,0;-2.2271,-3.2722,0;-.4232,-5.536,0;-1.0207,2.4572,0;-6.8971,.4536,0;-1.4007,-5.3249,0;-3.0497,-5.8546,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.1165,-2.8153,0;-3.7213,-6.5956,0;-.3563,1.7097,0;-6.1342,-.7371,0;-5.7063,1.2166,0;.3417,-1.7098,0;-5.9203,.2397,0;-1.4713,-1.6345,0;.49,.0996,0;-3.8019,-4.1495,0;-4.0182,-3.4763,0;-1.9986,-2.8275,0;-1.7824,-3.5007,0;-.3177,-5.0473,0;-.5288,-6.0247,0;.0655,-5.6416,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-7.0041,-.0348,0;-6.7901,.9421,0;-7.3855,.5606,0;-1.2951,-4.8361,0;-1.5063,-5.8136,0;-2.6793,-6.1904,0;-3.4202,-5.5189,0;-2.4775,1.6478,0;-3.3509,-6.9314,0;-4.0918,-6.2598,0;.1334,1.8105,0;-4.0571,-6.966,0;

Duplicates CHEMBL5199163_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199163_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199163_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199163_p7.sdf

Formula	C₁₉H₂₄FN₆O₂S
MW	419.5
InChIKey	SBLCHFRVBHBJPF-MRROEJTHNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.6827
PSA	127
MR	116.306
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.97986
PM7_Total_Energy_ev	-4999.81549
PM7_Electronic_Energy_ev	-42574.40775
PM7_Dipole_Debye	11.70944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.381
PM7_LUMO_Energy_ev	-3.747
PM7_COSMO_Area_square_ang	402.46
PM7_COSMO_Volue_cubic_ang	470.5
PM7_Electron_Affinity_ev	3.747
PM7_Ionization_Energy_ev	10.381
PM7_Energy_Gap_ev	6.634
PM7_Global_Hardness_ev	3.317
PM7_Global_Softness_ev	0.3014772384684956
PM7_Chemical_Potential_ev	-7.064
PM7_Electronigativity_ev	7.064
PM7_Back_Donation_Energy_ev	-0.82925
PM7_Electrophilicity_ev	7.521871570696413
OPENEYE_Name	2-[1-[6-fluoro-8-(methylamino)-2-methylsulfonyl-9~{H}-pyrimido[4,5-b]indol-4-yl]azetidin-3-ylidene]butylammonium
SMILES	c1c2c3c(nc(nc3N4CC(=C(CC)C[NH3+])C4)S(=O)(=O)C)[nH]c2c(cc1F)NC
Canonical_SMILES	CCC(=C1CN(C1)c1nc(nc2c1c1cc(F)cc(c1[nH]2)NC)S(=O)(=O)C)C[NH3+]
InChI	1/C19H23FN6O2S/c1-4-10(7-21)11-8-26(9-11)18-15-13-5-12(20)6-14(22-2)16(13)23-17(15)24-19(25-18)29(3,27)28/h5-6,22H,4,7-9,21H2,1-3H3,(H,23,24,25)/p+1/fC19H24FN6O2S/h21,23H/q+1
InChI_3D	1S/C19H23FN6O2S/c1-4-10(7-21)11-8-26(9-11)18-15-13-5-12(20)6-14(22-2)16(13)23-17(15)24-19(25-18)29(3,27)28/h5-6,22H,4,7-9,21H2,1-3H3,(H,23,24,25)/p+1
AuxInfo	1/1/N:15,16,17,18,1,2,19,13,14,12,11,7,3,6,4,5,8,9,10,28,24,25,22,20,21,23,26,27,29/E:(8,9)(27,28)/F:m/E:m/CRV:29.6/rA:53nCCCCCCCCCCCCCCCCCCCNNNNN+NOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s3;s2d5;s1d2;d4;s4;;;d11;s11;s11;;;;s12s15;s12;s8d10;d9s10;s5s8;s9s13s14;s19;s6s16;;;s7;s10s17d26d27;s1;s2;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s24;s24;s25;s24;/rC:-1.3124,-1.1604,0;;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-.3205,-.9605,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-2.684,-4.1616,0;-2.3781,-5.1137,0;-3.5734,-3.7048,0;-2.2271,-3.2722,0;-.4232,-5.536,0;-1.0207,2.4572,0;-6.8971,.4536,0;-1.4007,-5.3249,0;-3.0497,-5.8546,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.1165,-2.8153,0;-3.7213,-6.5956,0;-.3563,1.7097,0;-6.1342,-.7371,0;-5.7063,1.2166,0;.3417,-1.7098,0;-5.9203,.2397,0;-1.4713,-1.6345,0;.49,.0996,0;-3.8019,-4.1495,0;-4.0182,-3.4763,0;-1.9986,-2.8275,0;-1.7824,-3.5007,0;-.3177,-5.0473,0;-.5288,-6.0247,0;.0655,-5.6416,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-7.0041,-.0348,0;-6.7901,.9421,0;-7.3855,.5606,0;-1.2951,-4.8361,0;-1.5063,-5.8136,0;-2.6793,-6.1904,0;-3.4202,-5.5189,0;-2.4775,1.6478,0;-3.3509,-6.9314,0;-4.0918,-6.2598,0;.1334,1.8105,0;-4.0571,-6.966,0;
Duplicates	CHEMBL5199163_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199163_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199163_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199163_p7.sdf