CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186993_p7 (2528879)

Formula C₂₄H₂₈FN₆O₂

MW 451.52

InChIKey ZAFUXLXDIWRWIT-CCYQIJGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.07

PSA 77.9

MR 130.937

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.76682

PM7_Total_Energy_ev -5491.3913

PM7_Electronic_Energy_ev -47687.26353

PM7_Dipole_Debye 13.8893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.941

PM7_LUMO_Energy_ev -4.544

PM7_COSMO_Area_square_ang 453.99

PM7_COSMO_Volue_cubic_ang 517.94

PM7_Electron_Affinity_ev 4.544

PM7_Ionization_Energy_ev 10.941

PM7_Energy_Gap_ev 6.397

PM7_Global_Hardness_ev 3.1985

PM7_Global_Softness_ev 0.3126465530717524

PM7_Chemical_Potential_ev -7.7425

PM7_Electronigativity_ev 7.7425

PM7_Back_Donation_Energy_ev -0.799625

PM7_Electrophilicity_ev 9.371003009223074

OPENEYE_Name ~{N}-[4-fluoro-3-[3-[(5~{S},7~{R})-2-oxa-7-azaspiro[4.4]nonan-7-yl]imidazo[1,2-a]pyrimidin-1-ium-7-yl]phenyl]pyrrolidine-1-carboxamide

SMILES c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(c[nH+]c4n3)N5CCC6(C5)CCOC6)F

Canonical_SMILES O=C(N1CCCC1)Nc1ccc(c(c1)c1ccn2c(n1)[nH]cc2N1CC[C@]2(C1)COCC2)F

InChI 1/C24H27FN6O2/c25-19-4-3-17(27-23(32)29-8-1-2-9-29)13-18(19)20-5-10-31-21(14-26-22(31)28-20)30-11-6-24(15-30)7-12-33-16-24/h3-5,10,13-14H,1-2,6-9,11-12,15-16H2,(H,27,32)/p+1/fC24H28FN6O2/h26-27H/q+1

InChI_3D 1S/C24H28FN6O2/c25-19-4-3-17(27-23(32)29-8-1-2-9-29)13-18(19)20-5-10-31-21(14-26-22(31)28-20)30-11-6-24(15-30)7-12-33-16-24/h3-5,10,13-14,26H,1-2,6-9,11-12,15-16H2,(H,27,32)/t24-/m0/s1

AuxInfo 1/1/N:14,15,1,2,10,16,17,18,19,11,20,22,3,4,21,23,6,5,7,12,8,9,13,24,33,25,30,26,29,28,27,31,32/E:(1,2)(8,9)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;;;s14;s15;s16;;s17;;s16s17s21s23;s4d9;s9d12;s8s9s11;s8s20s21;s13s18s19;s6s13;d13;s22s23;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s30;s25;/rC:-2.5959,-2.5198,0;-2.6003,-1.5146,0;-.8609,-2.5122,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7263,-3.0135,0;-1.735,-1.0031,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.8537,-4.5097,0;-1.3458,-7.0537,0;-.3443,-7.0509,0;3.003,2.8802,0;3.9442,3.5712,0;-1.655,-6.1028,0;-.0352,-6.0982,0;2.4151,2.0712,0;3.954,1.5711,0;4.8922,3.8898,0;4.9084,2.2718,0;3.9542,2.5712,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;.0101,-4.0059,0;5.4882,3.0867,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-3.0351,-1.2677,0;-.4272,-2.7609,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;-1.2926,-7.5508,0;-1.8348,-7.1582,0;.1449,-7.1542,0;-.3956,-7.5482,0;2.57,3.1303,0;3.2064,3.337,0;3.4475,3.514,0;3.8354,4.0592,0;-2.1113,-6.3071,0;-1.9068,-5.6708,0;.214,-5.6647,0;.4218,-6.3011,0;2.0435,1.7367,0;2.0436,2.4058,0;4.4512,1.6234,0;4.0579,1.0821,0;4.6843,4.3445,0;5.3227,4.1442,0;5.3438,2.0262,0;4.7096,1.813,0;-2.1538,-4.2654,0;2.8483,-1.7939,0;

Duplicates CHEMBL5186993_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186993_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186993_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186993_p7.sdf

Formula	C₂₄H₂₈FN₆O₂
MW	451.52
InChIKey	ZAFUXLXDIWRWIT-CCYQIJGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.07
PSA	77.9
MR	130.937
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.76682
PM7_Total_Energy_ev	-5491.3913
PM7_Electronic_Energy_ev	-47687.26353
PM7_Dipole_Debye	13.8893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.941
PM7_LUMO_Energy_ev	-4.544
PM7_COSMO_Area_square_ang	453.99
PM7_COSMO_Volue_cubic_ang	517.94
PM7_Electron_Affinity_ev	4.544
PM7_Ionization_Energy_ev	10.941
PM7_Energy_Gap_ev	6.397
PM7_Global_Hardness_ev	3.1985
PM7_Global_Softness_ev	0.3126465530717524
PM7_Chemical_Potential_ev	-7.7425
PM7_Electronigativity_ev	7.7425
PM7_Back_Donation_Energy_ev	-0.799625
PM7_Electrophilicity_ev	9.371003009223074
OPENEYE_Name	~{N}-[4-fluoro-3-[3-[(5~{S},7~{R})-2-oxa-7-azaspiro[4.4]nonan-7-yl]imidazo[1,2-a]pyrimidin-1-ium-7-yl]phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(c[nH+]c4n3)N5CCC6(C5)CCOC6)F
Canonical_SMILES	O=C(N1CCCC1)Nc1ccc(c(c1)c1ccn2c(n1)[nH]cc2N1CC[C@]2(C1)COCC2)F
InChI	1/C24H27FN6O2/c25-19-4-3-17(27-23(32)29-8-1-2-9-29)13-18(19)20-5-10-31-21(14-26-22(31)28-20)30-11-6-24(15-30)7-12-33-16-24/h3-5,10,13-14H,1-2,6-9,11-12,15-16H2,(H,27,32)/p+1/fC24H28FN6O2/h26-27H/q+1
InChI_3D	1S/C24H28FN6O2/c25-19-4-3-17(27-23(32)29-8-1-2-9-29)13-18(19)20-5-10-31-21(14-26-22(31)28-20)30-11-6-24(15-30)7-12-33-16-24/h3-5,10,13-14,26H,1-2,6-9,11-12,15-16H2,(H,27,32)/t24-/m0/s1
AuxInfo	1/1/N:14,15,1,2,10,16,17,18,19,11,20,22,3,4,21,23,6,5,7,12,8,9,13,24,33,25,30,26,29,28,27,31,32/E:(1,2)(8,9)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;;;s14;s15;s16;;s17;;s16s17s21s23;s4d9;s9d12;s8s9s11;s8s20s21;s13s18s19;s6s13;d13;s22s23;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s30;s25;/rC:-2.5959,-2.5198,0;-2.6003,-1.5146,0;-.8609,-2.5122,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7263,-3.0135,0;-1.735,-1.0031,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.8537,-4.5097,0;-1.3458,-7.0537,0;-.3443,-7.0509,0;3.003,2.8802,0;3.9442,3.5712,0;-1.655,-6.1028,0;-.0352,-6.0982,0;2.4151,2.0712,0;3.954,1.5711,0;4.8922,3.8898,0;4.9084,2.2718,0;3.9542,2.5712,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;.0101,-4.0059,0;5.4882,3.0867,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-3.0351,-1.2677,0;-.4272,-2.7609,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;-1.2926,-7.5508,0;-1.8348,-7.1582,0;.1449,-7.1542,0;-.3956,-7.5482,0;2.57,3.1303,0;3.2064,3.337,0;3.4475,3.514,0;3.8354,4.0592,0;-2.1113,-6.3071,0;-1.9068,-5.6708,0;.214,-5.6647,0;.4218,-6.3011,0;2.0435,1.7367,0;2.0436,2.4058,0;4.4512,1.6234,0;4.0579,1.0821,0;4.6843,4.3445,0;5.3227,4.1442,0;5.3438,2.0262,0;4.7096,1.813,0;-2.1538,-4.2654,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5186993_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186993_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186993_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186993_p7.sdf