CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199163_p0 (2542110)

Formula C₁₉H₂₃FN₆O₂S

MW 418.49

InChIKey SBLCHFRVBHBJPF-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 4.0998

PSA 125.38

MR 115.049

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.38433

PM7_Total_Energy_ev -4992.16193

PM7_Electronic_Energy_ev -40876.89789

PM7_Dipole_Debye 6.62336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 418.07

PM7_COSMO_Volue_cubic_ang 469.61

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 2.9662717063818134

OPENEYE_Name 4-[3-[1-(aminomethyl)propylidene]azetidin-1-yl]-6-fluoro-~{N}-methyl-2-methylsulfonyl-9~{H}-pyrimido[4,5-b]indol-8-amine

SMILES c1c2c3c(nc(nc3N4CC(=C(CC)CN)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)CN

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)/f/h23H

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)

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:52nCCCCCCCCCCCCCCCCCCCNNNNNNOOFSHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.9134,-3.4476,0;-2.6075,-4.3997,0;-2.4565,-2.5582,0;-3.8028,-2.9907,0;-3.9507,-5.8815,0;-1.0207,2.4572,0;-6.8971,.4536,0;-3.2791,-5.1406,0;-1.6301,-4.6108,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-.6526,-4.822,0;-.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;-2.0118,-2.7866,0;-2.228,-2.1134,0;-4.2476,-2.7622,0;-4.0313,-3.4354,0;-4.3212,-5.5457,0;-3.5802,-6.2173,0;-4.2865,-6.252,0;-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;-3.6496,-4.8048,0;-2.9087,-5.4764,0;-1.7357,-5.0995,0;-1.5245,-4.1221,0;-2.4775,1.6478,0;-.4997,-5.298,0;-.3168,-4.4515,0;.1334,1.8105,0;

Duplicates CHEMBL5199163_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199163_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199163_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199163_p0.sdf

Formula	C₁₉H₂₃FN₆O₂S
MW	418.49
InChIKey	SBLCHFRVBHBJPF-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	4.0998
PSA	125.38
MR	115.049
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.38433
PM7_Total_Energy_ev	-4992.16193
PM7_Electronic_Energy_ev	-40876.89789
PM7_Dipole_Debye	6.62336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	418.07
PM7_COSMO_Volue_cubic_ang	469.61
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	2.9662717063818134
OPENEYE_Name	4-[3-[1-(aminomethyl)propylidene]azetidin-1-yl]-6-fluoro-~{N}-methyl-2-methylsulfonyl-9~{H}-pyrimido[4,5-b]indol-8-amine
SMILES	c1c2c3c(nc(nc3N4CC(=C(CC)CN)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)CN
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)/f/h23H
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)
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:52nCCCCCCCCCCCCCCCCCCCNNNNNNOOFSHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.9134,-3.4476,0;-2.6075,-4.3997,0;-2.4565,-2.5582,0;-3.8028,-2.9907,0;-3.9507,-5.8815,0;-1.0207,2.4572,0;-6.8971,.4536,0;-3.2791,-5.1406,0;-1.6301,-4.6108,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-.6526,-4.822,0;-.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;-2.0118,-2.7866,0;-2.228,-2.1134,0;-4.2476,-2.7622,0;-4.0313,-3.4354,0;-4.3212,-5.5457,0;-3.5802,-6.2173,0;-4.2865,-6.252,0;-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;-3.6496,-4.8048,0;-2.9087,-5.4764,0;-1.7357,-5.0995,0;-1.5245,-4.1221,0;-2.4775,1.6478,0;-.4997,-5.298,0;-.3168,-4.4515,0;.1334,1.8105,0;
Duplicates	CHEMBL5199163_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199163_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199163_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199163_p0.sdf