CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189137_p7 (2531185)

Formula C₂₃H₂₅F₂N₈O

MW 467.5

InChIKey YJHSGFRVFAUWGV-UZDNURQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 3.3863

PSA 119.49

MR 130.336

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.07193

PM7_Total_Energy_ev -5869.86822

PM7_Electronic_Energy_ev -51313.50845

PM7_Dipole_Debye 26.31996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.89

PM7_LUMO_Energy_ev -4.098

PM7_COSMO_Area_square_ang 456.94

PM7_COSMO_Volue_cubic_ang 528.7

PM7_Electron_Affinity_ev 4.098

PM7_Ionization_Energy_ev 9.89

PM7_Energy_Gap_ev 5.792

PM7_Global_Hardness_ev 2.896

PM7_Global_Softness_ev 0.3453038674033149

PM7_Chemical_Potential_ev -6.994

PM7_Electronigativity_ev 6.994

PM7_Back_Donation_Energy_ev -0.724

PM7_Electrophilicity_ev 8.44544820441989

OPENEYE_Name [2-fluoro-2-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-4-yl]-4-piperidylidene]ethyl]ammonium

SMILES c1c2c3c(nc(nc3N4CCC(=C(C[NH3+])F)CC4)Oc5cnc(nc5)C)[nH]c2c(cc1F)NC

Canonical_SMILES CNc1cc(F)cc2c1[nH]c1c2c(nc(n1)Oc1cnc(nc1)C)N1CCC(=C(C[NH3+])F)CC1

InChI 1/C23H24F2N8O/c1-12-28-10-15(11-29-12)34-23-31-21-19(16-7-14(24)8-18(27-2)20(16)30-21)22(32-23)33-5-3-13(4-6-33)17(25)9-26/h7-8,10-11,27H,3-6,9,26H2,1-2H3,(H,30,31,32)/p+1/fC23H25F2N8O/h26,30H/q+1

InChI_3D 1S/C23H24F2N8O/c1-12-28-10-15(11-29-12)34-23-31-21-19(16-7-14(24)8-18(27-2)20(16)30-21)22(32-23)33-5-3-13(4-6-33)17(25)9-26/h7-8,10-11,27H,3-6,9,26H2,1-2H3,(H,30,31,32)/p+1

AuxInfo 1/1/N:21,22,17,18,19,20,1,2,23,3,4,13,15,10,9,5,16,8,6,7,11,12,14,33,34,30,31,24,25,28,26,27,29,32/E:(3,4)(5,6)(10,11)(28,29)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;d3s4;s1d2;d6;s6;;;;d15;s15;s15;s17;s18;s13;;s16;s3d13;d4s13;s11d14;d12s14;s7s11;s12s19s20;s23;s8s22;s9s14;s10;s16;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;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;-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;-2.5016,-4.7294,0;-2.1957,-5.6815,0;-3.4797,-4.5211,0;-1.8279,-3.9904,0;-3.7872,-3.564,0;-2.1353,-3.0334,0;-7.1306,4.0574,0;-1.0207,2.4572,0;-1.2183,-5.8926,0;-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;-.2408,-6.1037,0;-.3563,1.7097,0;-5.9203,.2397,0;.3417,-1.7098,0;-2.8673,-6.4224,0;-1.4713,-1.6345,0;.49,.0996,0;-7.5412,1.039,0;-5.0625,1.825,0;-3.4978,-5.0207,0;-3.975,-4.5895,0;-1.3854,-3.7575,0;-1.5221,-4.386,0;-4.229,-3.7982,0;-4.0952,-3.1702,0;-2.1142,-2.5338,0;-1.6398,-2.9664,0;-7.6077,3.9078,0;-6.6535,4.2069,0;-7.2802,4.5345,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-1.1127,-5.4039,0;-1.3239,-6.3813,0;-2.4775,1.6478,0;-.1353,-5.615,0;-.3464,-6.5925,0;.1334,1.8105,0;.2479,-6.2093,0;

Duplicates CHEMBL5189137_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189137_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189137_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189137_p7.sdf

Formula	C₂₃H₂₅F₂N₈O
MW	467.5
InChIKey	YJHSGFRVFAUWGV-UZDNURQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	3.3863
PSA	119.49
MR	130.336
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.07193
PM7_Total_Energy_ev	-5869.86822
PM7_Electronic_Energy_ev	-51313.50845
PM7_Dipole_Debye	26.31996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.89
PM7_LUMO_Energy_ev	-4.098
PM7_COSMO_Area_square_ang	456.94
PM7_COSMO_Volue_cubic_ang	528.7
PM7_Electron_Affinity_ev	4.098
PM7_Ionization_Energy_ev	9.89
PM7_Energy_Gap_ev	5.792
PM7_Global_Hardness_ev	2.896
PM7_Global_Softness_ev	0.3453038674033149
PM7_Chemical_Potential_ev	-6.994
PM7_Electronigativity_ev	6.994
PM7_Back_Donation_Energy_ev	-0.724
PM7_Electrophilicity_ev	8.44544820441989
OPENEYE_Name	[2-fluoro-2-[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-4-yl]-4-piperidylidene]ethyl]ammonium
SMILES	c1c2c3c(nc(nc3N4CCC(=C(C[NH3+])F)CC4)Oc5cnc(nc5)C)[nH]c2c(cc1F)NC
Canonical_SMILES	CNc1cc(F)cc2c1[nH]c1c2c(nc(n1)Oc1cnc(nc1)C)N1CCC(=C(C[NH3+])F)CC1
InChI	1/C23H24F2N8O/c1-12-28-10-15(11-29-12)34-23-31-21-19(16-7-14(24)8-18(27-2)20(16)30-21)22(32-23)33-5-3-13(4-6-33)17(25)9-26/h7-8,10-11,27H,3-6,9,26H2,1-2H3,(H,30,31,32)/p+1/fC23H25F2N8O/h26,30H/q+1
InChI_3D	1S/C23H24F2N8O/c1-12-28-10-15(11-29-12)34-23-31-21-19(16-7-14(24)8-18(27-2)20(16)30-21)22(32-23)33-5-3-13(4-6-33)17(25)9-26/h7-8,10-11,27H,3-6,9,26H2,1-2H3,(H,30,31,32)/p+1
AuxInfo	1/1/N:21,22,17,18,19,20,1,2,23,3,4,13,15,10,9,5,16,8,6,7,11,12,14,33,34,30,31,24,25,28,26,27,29,32/E:(3,4)(5,6)(10,11)(28,29)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;d3s4;s1d2;d6;s6;;;;d15;s15;s15;s17;s18;s13;;s16;s3d13;d4s13;s11d14;d12s14;s7s11;s12s19s20;s23;s8s22;s9s14;s10;s16;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;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;-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;-2.5016,-4.7294,0;-2.1957,-5.6815,0;-3.4797,-4.5211,0;-1.8279,-3.9904,0;-3.7872,-3.564,0;-2.1353,-3.0334,0;-7.1306,4.0574,0;-1.0207,2.4572,0;-1.2183,-5.8926,0;-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;-.2408,-6.1037,0;-.3563,1.7097,0;-5.9203,.2397,0;.3417,-1.7098,0;-2.8673,-6.4224,0;-1.4713,-1.6345,0;.49,.0996,0;-7.5412,1.039,0;-5.0625,1.825,0;-3.4978,-5.0207,0;-3.975,-4.5895,0;-1.3854,-3.7575,0;-1.5221,-4.386,0;-4.229,-3.7982,0;-4.0952,-3.1702,0;-2.1142,-2.5338,0;-1.6398,-2.9664,0;-7.6077,3.9078,0;-6.6535,4.2069,0;-7.2802,4.5345,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-1.1127,-5.4039,0;-1.3239,-6.3813,0;-2.4775,1.6478,0;-.1353,-5.615,0;-.3464,-6.5925,0;.1334,1.8105,0;.2479,-6.2093,0;
Duplicates	CHEMBL5189137_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189137_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189137_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189137_p7.sdf