CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187936_p7 (2529876)

Formula C₂₃H₂₄BrFN₇S

MW 529.45

InChIKey RZJXUFPBIVCYEB-LNKJKAJINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 4.5071

PSA 122.67

MR 139.273

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 266.37257

PM7_Total_Energy_ev -5308.06128

PM7_Electronic_Energy_ev -46798.80853

PM7_Dipole_Debye 29.54902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev -4.013

PM7_COSMO_Area_square_ang 483.04

PM7_COSMO_Volue_cubic_ang 550.15

PM7_Electron_Affinity_ev 4.013

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 5.905

PM7_Global_Hardness_ev 2.9525

PM7_Global_Softness_ev 0.3386960203217612

PM7_Chemical_Potential_ev -6.9655

PM7_Electronigativity_ev 6.9655

PM7_Back_Donation_Energy_ev -0.738125

PM7_Electrophilicity_ev 8.216458975444539

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

SMILES c1cc(ncc1Br)Sc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5CC(=C(CC)C[NH3+])C5

Canonical_SMILES CCC(=C1CN(C1)c1nc(Sc2ccc(cn2)Br)nc2c1c1cc(F)cc(c1[nH]2)NC)C[NH3+]

InChI 1/C23H23BrFN7S/c1-3-12(8-26)13-10-32(11-13)22-19-16-6-15(25)7-17(27-2)20(16)29-21(19)30-23(31-22)33-18-5-4-14(24)9-28-18/h4-7,9,27H,3,8,10-11,26H2,1-2H3,(H,29,30,31)/p+1/fC23H24BrFN7S/h26,29H/q+1

InChI_3D 1S/C23H23BrFN7S/c1-3-12(8-26)13-10-32(11-13)22-19-16-6-15(25)7-17(27-2)20(16)29-21(19)30-23(31-22)33-18-5-4-14(24)9-28-18/h4-7,9,27H,3,8,10-11,26H2,1-2H3,(H,29,30,31)/p+1

AuxInfo 1/1/N:20,21,22,1,2,3,4,23,5,18,19,17,16,11,10,6,9,14,7,8,12,13,15,33,31,29,30,24,27,25,26,28,32/E:(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NFSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s6;s6;s4d8;s3d4;s1d5;d7;s7;s2;;;d16;s16;s16;;;s17s20;s17;s5d14;s12d15;d13s15;s8s12;s13s18s19;s23;s9s21;s10;s14s15;s11;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s29;s29;s30;s29;/rC:-5.8472,2.8865,0;-5.544,1.9335,0;-1.3124,-1.1604,0;;-7.5022,2.3653,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-.3205,-.9605,0;-6.8228,3.1061,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-6.2234,1.1927,0;-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;-1.4007,-5.3249,0;-3.0497,-5.8546,0;-7.2059,1.4048,0;-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;-7.1218,4.0604,0;-5.5093,3.255,0;-5.0558,1.8258,0;-1.4713,-1.6345,0;.49,.0996,0;-7.99,2.4751,0;-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;-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 CHEMBL5187936_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187936_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187936_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187936_p7.sdf

Formula	C₂₃H₂₄BrFN₇S
MW	529.45
InChIKey	RZJXUFPBIVCYEB-LNKJKAJINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	4.5071
PSA	122.67
MR	139.273
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	266.37257
PM7_Total_Energy_ev	-5308.06128
PM7_Electronic_Energy_ev	-46798.80853
PM7_Dipole_Debye	29.54902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	-4.013
PM7_COSMO_Area_square_ang	483.04
PM7_COSMO_Volue_cubic_ang	550.15
PM7_Electron_Affinity_ev	4.013
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	5.905
PM7_Global_Hardness_ev	2.9525
PM7_Global_Softness_ev	0.3386960203217612
PM7_Chemical_Potential_ev	-6.9655
PM7_Electronigativity_ev	6.9655
PM7_Back_Donation_Energy_ev	-0.738125
PM7_Electrophilicity_ev	8.216458975444539
OPENEYE_Name	2-[1-[2-[(5-bromo-2-pyridyl)sulfanyl]-6-fluoro-8-(methylamino)-9~{H}-pyrimido[4,5-b]indol-4-yl]azetidin-3-ylidene]butylammonium
SMILES	c1cc(ncc1Br)Sc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5CC(=C(CC)C[NH3+])C5
Canonical_SMILES	CCC(=C1CN(C1)c1nc(Sc2ccc(cn2)Br)nc2c1c1cc(F)cc(c1[nH]2)NC)C[NH3+]
InChI	1/C23H23BrFN7S/c1-3-12(8-26)13-10-32(11-13)22-19-16-6-15(25)7-17(27-2)20(16)29-21(19)30-23(31-22)33-18-5-4-14(24)9-28-18/h4-7,9,27H,3,8,10-11,26H2,1-2H3,(H,29,30,31)/p+1/fC23H24BrFN7S/h26,29H/q+1
InChI_3D	1S/C23H23BrFN7S/c1-3-12(8-26)13-10-32(11-13)22-19-16-6-15(25)7-17(27-2)20(16)29-21(19)30-23(31-22)33-18-5-4-14(24)9-28-18/h4-7,9,27H,3,8,10-11,26H2,1-2H3,(H,29,30,31)/p+1
AuxInfo	1/1/N:20,21,22,1,2,3,4,23,5,18,19,17,16,11,10,6,9,14,7,8,12,13,15,33,31,29,30,24,27,25,26,28,32/E:(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NFSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s6;s6;s4d8;s3d4;s1d5;d7;s7;s2;;;d16;s16;s16;;;s17s20;s17;s5d14;s12d15;d13s15;s8s12;s13s18s19;s23;s9s21;s10;s14s15;s11;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s29;s29;s30;s29;/rC:-5.8472,2.8865,0;-5.544,1.9335,0;-1.3124,-1.1604,0;;-7.5022,2.3653,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-.3205,-.9605,0;-6.8228,3.1061,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-6.2234,1.1927,0;-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;-1.4007,-5.3249,0;-3.0497,-5.8546,0;-7.2059,1.4048,0;-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;-7.1218,4.0604,0;-5.5093,3.255,0;-5.0558,1.8258,0;-1.4713,-1.6345,0;.49,.0996,0;-7.99,2.4751,0;-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;-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	CHEMBL5187936_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187936_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187936_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187936_p7.sdf