CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190841_p7 (2533098)

Formula C₂₃H₂₆FN₈O₂

MW 465.51

InChIKey ZGHWWPGECGKSBN-VLQWCRNVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 2.273

PSA 139.72

MR 131.446

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.9137

PM7_Total_Energy_ev -5712.34083

PM7_Electronic_Energy_ev -52573.92506

PM7_Dipole_Debye 13.93728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev -3.921

PM7_COSMO_Area_square_ang 433.23

PM7_COSMO_Volue_cubic_ang 534.44

PM7_Electron_Affinity_ev 3.921

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 6.169

PM7_Global_Hardness_ev 3.0845

PM7_Global_Softness_ev 0.3242016534284325

PM7_Chemical_Potential_ev -7.0055

PM7_Electronigativity_ev 7.0055

PM7_Back_Donation_Energy_ev -0.771125

PM7_Electrophilicity_ev 7.955427176203599

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

SMILES c1c2c3c(nc(nc3N4CC(=C(CC)C[NH3+])C4)Oc5cnc(nc5)CO)[nH]c2c(cc1F)NC

Canonical_SMILES CCC(=C1CN(C1)c1nc(Oc2cnc(nc2)CO)nc2c1c1cc(F)cc(c1[nH]2)NC)C[NH3+]

InChI 1/C23H25FN8O2/c1-3-12(6-25)13-9-32(10-13)22-19-16-4-14(24)5-17(26-2)20(16)29-21(19)30-23(31-22)34-15-7-27-18(11-33)28-8-15/h4-5,7-8,26,33H,3,6,9-11,25H2,1-2H3,(H,29,30,31)/p+1/fC23H26FN8O2/h25,29H/q+1

InChI_3D 1S/C23H25FN8O2/c1-3-12(6-25)13-9-32(10-13)22-19-16-4-14(24)5-17(26-2)20(16)29-21(19)30-23(31-22)34-15-7-27-18(11-33)28-8-15/h4-5,7-8,26,33H,3,6,9-11,25H2,1-2H3,(H,29,30,31)/p+1

AuxInfo 1/1/N:19,20,22,1,2,23,3,4,17,18,21,16,15,10,9,5,8,13,6,7,11,12,14,34,30,31,24,25,28,26,27,29,32,33/E:(7,8)(9,10)(27,28)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;d3s4;s1d2;d6;s6;;;;d15;s15;s15;;;s13;s16s19;s16;s3d13;d4s13;s11d14;d12s14;s7s11;s12s17s18;s23;s8s20;s21;s9s14;s10;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s30;s30;s31;s32;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;-6.2234,1.1927,0;-.3205,-.9605,0;-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;-.4232,-5.536,0;-1.0207,2.4572,0;-7.1306,4.0574,0;-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;-7.4297,5.0116,0;-5.9203,.2397,0;.3417,-1.7098,0;-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;-.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;-7.6077,3.9078,0;-6.6535,4.2069,0;-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;-7.9177,5.1206,0;-4.0571,-6.966,0;

Duplicates CHEMBL5190841_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190841_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190841_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190841_p7.sdf

Formula	C₂₃H₂₆FN₈O₂
MW	465.51
InChIKey	ZGHWWPGECGKSBN-VLQWCRNVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	2.273
PSA	139.72
MR	131.446
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.9137
PM7_Total_Energy_ev	-5712.34083
PM7_Electronic_Energy_ev	-52573.92506
PM7_Dipole_Debye	13.93728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	-3.921
PM7_COSMO_Area_square_ang	433.23
PM7_COSMO_Volue_cubic_ang	534.44
PM7_Electron_Affinity_ev	3.921
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	6.169
PM7_Global_Hardness_ev	3.0845
PM7_Global_Softness_ev	0.3242016534284325
PM7_Chemical_Potential_ev	-7.0055
PM7_Electronigativity_ev	7.0055
PM7_Back_Donation_Energy_ev	-0.771125
PM7_Electrophilicity_ev	7.955427176203599
OPENEYE_Name	2-[1-[6-fluoro-2-[2-(hydroxymethyl)pyrimidin-5-yl]oxy-8-(methylamino)-9~{H}-pyrimido[4,5-b]indol-4-yl]azetidin-3-ylidene]butylammonium
SMILES	c1c2c3c(nc(nc3N4CC(=C(CC)C[NH3+])C4)Oc5cnc(nc5)CO)[nH]c2c(cc1F)NC
Canonical_SMILES	CCC(=C1CN(C1)c1nc(Oc2cnc(nc2)CO)nc2c1c1cc(F)cc(c1[nH]2)NC)C[NH3+]
InChI	1/C23H25FN8O2/c1-3-12(6-25)13-9-32(10-13)22-19-16-4-14(24)5-17(26-2)20(16)29-21(19)30-23(31-22)34-15-7-27-18(11-33)28-8-15/h4-5,7-8,26,33H,3,6,9-11,25H2,1-2H3,(H,29,30,31)/p+1/fC23H26FN8O2/h25,29H/q+1
InChI_3D	1S/C23H25FN8O2/c1-3-12(6-25)13-9-32(10-13)22-19-16-4-14(24)5-17(26-2)20(16)29-21(19)30-23(31-22)34-15-7-27-18(11-33)28-8-15/h4-5,7-8,26,33H,3,6,9-11,25H2,1-2H3,(H,29,30,31)/p+1
AuxInfo	1/1/N:19,20,22,1,2,23,3,4,17,18,21,16,15,10,9,5,8,13,6,7,11,12,14,34,30,31,24,25,28,26,27,29,32,33/E:(7,8)(9,10)(27,28)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;d3s4;s1d2;d6;s6;;;;d15;s15;s15;;;s13;s16s19;s16;s3d13;d4s13;s11d14;d12s14;s7s11;s12s17s18;s23;s8s20;s21;s9s14;s10;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;s30;s30;s31;s32;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;-6.2234,1.1927,0;-.3205,-.9605,0;-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;-.4232,-5.536,0;-1.0207,2.4572,0;-7.1306,4.0574,0;-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;-7.4297,5.0116,0;-5.9203,.2397,0;.3417,-1.7098,0;-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;-.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;-7.6077,3.9078,0;-6.6535,4.2069,0;-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;-7.9177,5.1206,0;-4.0571,-6.966,0;
Duplicates	CHEMBL5190841_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190841_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190841_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190841_p7.sdf