CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198806_p7 (2541743)

Formula C₂₃H₂₆FN₈S

MW 465.57

InChIKey NQXQHMHDFRJOPJ-QTTRUFHUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

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 2.51

logP 3.448

PSA 135.56

MR 134.334

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 242.99898

PM7_Total_Energy_ev -5299.442

PM7_Electronic_Energy_ev -49261.73328

PM7_Dipole_Debye 13.09256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.139

PM7_LUMO_Energy_ev -3.707

PM7_COSMO_Area_square_ang 430.79

PM7_COSMO_Volue_cubic_ang 540.37

PM7_Electron_Affinity_ev 3.707

PM7_Ionization_Energy_ev 10.139

PM7_Energy_Gap_ev 6.432

PM7_Global_Hardness_ev 3.216

PM7_Global_Softness_ev 0.31094527363184077

PM7_Chemical_Potential_ev -6.923

PM7_Electronigativity_ev 6.923

PM7_Back_Donation_Energy_ev -0.804

PM7_Electrophilicity_ev 7.451481498756219

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

SMILES c1c2c3c(nc(nc3N4CC(=C(CC)C[NH3+])C4)Sc5cnc(nc5)C)[nH]c2c(cc1F)NC

Canonical_SMILES CCC(=C1CN(C1)c1nc(Sc2cnc(nc2)C)nc2c1c1cc(F)cc(c1[nH]2)NC)C[NH3+]

InChI 1/C23H25FN8S/c1-4-13(7-25)14-10-32(11-14)22-19-17-5-15(24)6-18(26-3)20(17)29-21(19)30-23(31-22)33-16-8-27-12(2)28-9-16/h5-6,8-9,26H,4,7,10-11,25H2,1-3H3,(H,29,30,31)/p+1/fC23H26FN8S/h25,29H/q+1

InChI_3D 1S/C23H25FN8S/c1-4-13(7-25)14-10-32(11-14)22-19-17-5-15(24)6-18(26-3)20(17)29-21(19)30-23(31-22)33-16-8-27-12(2)28-9-16/h5-6,8-9,26H,4,7,10-11,25H2,1-3H3,(H,29,30,31)/p+1

AuxInfo 1/1/N:20,19,21,22,1,2,23,3,4,17,18,13,16,15,9,10,5,8,6,7,11,12,14,32,30,31,24,25,28,26,27,29,33/E:(8,9)(10,11)(27,28)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;s1d2;d3s4;d6;s6;;;;d15;s15;s15;s13;;;s16s20;s16;s3d13;d4s13;s11d14;d12s14;s7s11;s12s17s18;s23;s8s21;s9;s10s14;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s30;s30;s31;s30;/rC:-1.3124,-1.1604,0;;-7.205,1.409,0;-5.5508,1.9326,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-.3205,-.9605,0;-6.2234,1.1927,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-6.8315,3.1031,0;-4.9434,.0258,0;-2.684,-4.1616,0;-2.3781,-5.1137,0;-3.5734,-3.7048,0;-2.2271,-3.2722,0;-7.1306,4.0574,0;-.4232,-5.536,0;-1.0207,2.4572,0;-1.4007,-5.3249,0;-3.0497,-5.8546,0;-7.5138,2.3653,0;-5.85,2.8868,0;-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;.3417,-1.7098,0;-5.9203,.2397,0;-1.4713,-1.6345,0;.49,.0996,0;-7.5412,1.039,0;-5.0625,1.825,0;-3.8019,-4.1495,0;-4.0182,-3.4763,0;-1.9986,-2.8275,0;-1.7824,-3.5007,0;-7.6077,3.9078,0;-6.6535,4.2069,0;-7.2802,4.5345,0;-.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;-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 CHEMBL5198806_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198806_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198806_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198806_p7.sdf

Formula	C₂₃H₂₆FN₈S
MW	465.57
InChIKey	NQXQHMHDFRJOPJ-QTTRUFHUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
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	2.51
logP	3.448
PSA	135.56
MR	134.334
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	242.99898
PM7_Total_Energy_ev	-5299.442
PM7_Electronic_Energy_ev	-49261.73328
PM7_Dipole_Debye	13.09256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.139
PM7_LUMO_Energy_ev	-3.707
PM7_COSMO_Area_square_ang	430.79
PM7_COSMO_Volue_cubic_ang	540.37
PM7_Electron_Affinity_ev	3.707
PM7_Ionization_Energy_ev	10.139
PM7_Energy_Gap_ev	6.432
PM7_Global_Hardness_ev	3.216
PM7_Global_Softness_ev	0.31094527363184077
PM7_Chemical_Potential_ev	-6.923
PM7_Electronigativity_ev	6.923
PM7_Back_Donation_Energy_ev	-0.804
PM7_Electrophilicity_ev	7.451481498756219
OPENEYE_Name	2-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)sulfanyl-9~{H}-pyrimido[4,5-b]indol-4-yl]azetidin-3-ylidene]butylammonium
SMILES	c1c2c3c(nc(nc3N4CC(=C(CC)C[NH3+])C4)Sc5cnc(nc5)C)[nH]c2c(cc1F)NC
Canonical_SMILES	CCC(=C1CN(C1)c1nc(Sc2cnc(nc2)C)nc2c1c1cc(F)cc(c1[nH]2)NC)C[NH3+]
InChI	1/C23H25FN8S/c1-4-13(7-25)14-10-32(11-14)22-19-17-5-15(24)6-18(26-3)20(17)29-21(19)30-23(31-22)33-16-8-27-12(2)28-9-16/h5-6,8-9,26H,4,7,10-11,25H2,1-3H3,(H,29,30,31)/p+1/fC23H26FN8S/h25,29H/q+1
InChI_3D	1S/C23H25FN8S/c1-4-13(7-25)14-10-32(11-14)22-19-17-5-15(24)6-18(26-3)20(17)29-21(19)30-23(31-22)33-16-8-27-12(2)28-9-16/h5-6,8-9,26H,4,7,10-11,25H2,1-3H3,(H,29,30,31)/p+1
AuxInfo	1/1/N:20,19,21,22,1,2,23,3,4,17,18,13,16,15,9,10,5,8,6,7,11,12,14,32,30,31,24,25,28,26,27,29,33/E:(8,9)(10,11)(27,28)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;s1d2;d3s4;d6;s6;;;;d15;s15;s15;s13;;;s16s20;s16;s3d13;d4s13;s11d14;d12s14;s7s11;s12s17s18;s23;s8s21;s9;s10s14;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s30;s30;s31;s30;/rC:-1.3124,-1.1604,0;;-7.205,1.409,0;-5.5508,1.9326,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-.3205,-.9605,0;-6.2234,1.1927,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-6.8315,3.1031,0;-4.9434,.0258,0;-2.684,-4.1616,0;-2.3781,-5.1137,0;-3.5734,-3.7048,0;-2.2271,-3.2722,0;-7.1306,4.0574,0;-.4232,-5.536,0;-1.0207,2.4572,0;-1.4007,-5.3249,0;-3.0497,-5.8546,0;-7.5138,2.3653,0;-5.85,2.8868,0;-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;.3417,-1.7098,0;-5.9203,.2397,0;-1.4713,-1.6345,0;.49,.0996,0;-7.5412,1.039,0;-5.0625,1.825,0;-3.8019,-4.1495,0;-4.0182,-3.4763,0;-1.9986,-2.8275,0;-1.7824,-3.5007,0;-7.6077,3.9078,0;-6.6535,4.2069,0;-7.2802,4.5345,0;-.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;-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	CHEMBL5198806_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198806_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198806_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198806_p7.sdf