CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191918_p7 (2534265)

Formula C₂₃H₂₈FN₆O₂

MW 439.51

InChIKey RQSDERGYCDSANM-KORRDFMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 2.78

logP 4.0668

PSA 77.9

MR 128.504

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.06422

PM7_Total_Energy_ev -5368.90192

PM7_Electronic_Energy_ev -45635.51755

PM7_Dipole_Debye 11.47274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.994

PM7_LUMO_Energy_ev -4.629

PM7_COSMO_Area_square_ang 454.82

PM7_COSMO_Volue_cubic_ang 509.62

PM7_Electron_Affinity_ev 4.629

PM7_Ionization_Energy_ev 10.994

PM7_Energy_Gap_ev 6.365

PM7_Global_Hardness_ev 3.1825

PM7_Global_Softness_ev 0.31421838177533384

PM7_Chemical_Potential_ev -7.8115

PM7_Electronigativity_ev 7.8115

PM7_Back_Donation_Energy_ev -0.795625

PM7_Electrophilicity_ev 9.586729340141398

OPENEYE_Name ~{N}-[3-[3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]imidazo[1,2-a]pyrimidin-1-ium-7-yl]-4-fluoro-phenyl]pyrrolidine-1-carboxamide

SMILES c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(c[nH+]c4n3)N5CC(OC(C5)C)C)F

Canonical_SMILES C[C@@H]1O[C@H](C)CN(C1)c1c[nH]c2n1ccc(n2)c1cc(ccc1F)NC(=O)N1CCCC1

InChI 1/C23H27FN6O2/c1-15-13-29(14-16(2)32-15)21-12-25-22-27-20(7-10-30(21)22)18-11-17(5-6-19(18)24)26-23(31)28-8-3-4-9-28/h5-7,10-12,15-16H,3-4,8-9,13-14H2,1-2H3,(H,26,31)/p+1/fC23H28FN6O2/h25-26H/q+1

InChI_3D 1S/C23H28FN6O2/c1-15-13-29(14-16(2)32-15)21-12-25-22-27-20(7-10-30(21)22)18-11-17(5-6-19(18)24)26-23(31)28-8-3-4-9-28/h5-7,10-12,15-16,25H,3-4,8-9,13-14H2,1-2H3,(H,26,31)/t15-,16+

AuxInfo 1/1/N:22,23,14,15,1,2,10,16,17,11,3,4,18,19,20,21,6,5,7,12,8,9,13,32,24,29,25,28,27,26,30,31/E:(1,2)(3,4)(8,9)(13,14)(15,16)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;s14;s15;;;s18;s19;s20;s21;s4d9;s9d12;s8s9s11;s8s18s19;s13s16s17;s6s13;d13;s20s21;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s29;s24;/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;-1.655,-6.1028,0;-.0352,-6.0982,0;2.3316,2.0033,0;3.9816,1.4671,0;2.6422,2.9593,0;4.2923,2.4231,0;2.6034,3.9585,0;4.9111,3.2086,0;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;3.6242,3.174,0;-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;-2.1113,-6.3071,0;-1.9068,-5.6708,0;.214,-5.6647,0;.4218,-6.3011,0;2.0245,1.6087,0;1.8899,2.2376,0;4.4767,1.397,0;3.9981,.9674,0;2.147,3.0279,0;4.7333,2.1875,0;2.1038,3.9391,0;3.1031,3.9779,0;2.584,4.4582,0;4.5183,3.518,0;5.3039,2.8993,0;5.2205,3.6014,0;-2.1538,-4.2654,0;2.8483,-1.7939,0;

Duplicates CHEMBL5191918_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191918_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191918_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191918_p7.sdf

Formula	C₂₃H₂₈FN₆O₂
MW	439.51
InChIKey	RQSDERGYCDSANM-KORRDFMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	2.78
logP	4.0668
PSA	77.9
MR	128.504
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.06422
PM7_Total_Energy_ev	-5368.90192
PM7_Electronic_Energy_ev	-45635.51755
PM7_Dipole_Debye	11.47274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.994
PM7_LUMO_Energy_ev	-4.629
PM7_COSMO_Area_square_ang	454.82
PM7_COSMO_Volue_cubic_ang	509.62
PM7_Electron_Affinity_ev	4.629
PM7_Ionization_Energy_ev	10.994
PM7_Energy_Gap_ev	6.365
PM7_Global_Hardness_ev	3.1825
PM7_Global_Softness_ev	0.31421838177533384
PM7_Chemical_Potential_ev	-7.8115
PM7_Electronigativity_ev	7.8115
PM7_Back_Donation_Energy_ev	-0.795625
PM7_Electrophilicity_ev	9.586729340141398
OPENEYE_Name	~{N}-[3-[3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]imidazo[1,2-a]pyrimidin-1-ium-7-yl]-4-fluoro-phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(c[nH+]c4n3)N5CC(OC(C5)C)C)F
Canonical_SMILES	C[C@@H]1O[C@H](C)CN(C1)c1c[nH]c2n1ccc(n2)c1cc(ccc1F)NC(=O)N1CCCC1
InChI	1/C23H27FN6O2/c1-15-13-29(14-16(2)32-15)21-12-25-22-27-20(7-10-30(21)22)18-11-17(5-6-19(18)24)26-23(31)28-8-3-4-9-28/h5-7,10-12,15-16H,3-4,8-9,13-14H2,1-2H3,(H,26,31)/p+1/fC23H28FN6O2/h25-26H/q+1
InChI_3D	1S/C23H28FN6O2/c1-15-13-29(14-16(2)32-15)21-12-25-22-27-20(7-10-30(21)22)18-11-17(5-6-19(18)24)26-23(31)28-8-3-4-9-28/h5-7,10-12,15-16,25H,3-4,8-9,13-14H2,1-2H3,(H,26,31)/t15-,16+
AuxInfo	1/1/N:22,23,14,15,1,2,10,16,17,11,3,4,18,19,20,21,6,5,7,12,8,9,13,32,24,29,25,28,27,26,30,31/E:(1,2)(3,4)(8,9)(13,14)(15,16)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;s14;s15;;;s18;s19;s20;s21;s4d9;s9d12;s8s9s11;s8s18s19;s13s16s17;s6s13;d13;s20s21;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s29;s24;/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;-1.655,-6.1028,0;-.0352,-6.0982,0;2.3316,2.0033,0;3.9816,1.4671,0;2.6422,2.9593,0;4.2923,2.4231,0;2.6034,3.9585,0;4.9111,3.2086,0;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;3.6242,3.174,0;-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;-2.1113,-6.3071,0;-1.9068,-5.6708,0;.214,-5.6647,0;.4218,-6.3011,0;2.0245,1.6087,0;1.8899,2.2376,0;4.4767,1.397,0;3.9981,.9674,0;2.147,3.0279,0;4.7333,2.1875,0;2.1038,3.9391,0;3.1031,3.9779,0;2.584,4.4582,0;4.5183,3.518,0;5.3039,2.8993,0;5.2205,3.6014,0;-2.1538,-4.2654,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5191918_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191918_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191918_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191918_p7.sdf